KEGG   DRUG: Etirinotecan pegol tetratriflutateHelp
Entry
D10427                      Drug                                   

Name
Etirinotecan pegol tetratriflutate (USAN)
Formula
C153H176N20O36(C2H4O)n(C2H4O)n(C2H4O)n(C2H4O)n. (C2HF3O2)4
Structure
Mol fileKCF fileDB search
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Remark
ATC code: L01XX56
Chemical structure group: DG01267
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Target
TOP1 [HSA:7150] [KO:K03163]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX56 Etirinotecan pegol
      D10427  Etirinotecan pegol tetratriflutate (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D10427  Etirinotecan pegol tetratriflutate (USAN)
BRITE hierarchy
Other DBs
CAS: 1193151-12-0
PubChem: 172232520
LinkDB All DBs
KCF data Show

ATOM        249
            1   C1d C    34.3700  -14.2100
            2   C8y C    11.4800   -7.2100
            3   C8x C    11.4800   -8.6100
            4   C8x C    12.6700   -9.3100
            5   C8y C    13.8600   -8.6100
            6   C8y C    13.8600   -7.2100
            7   C8x C    12.6700   -6.5100
            8   N5x N    15.1200   -9.3100
            9   C8y C    16.3100   -8.6100
            10  C8y C    16.3100   -7.2100
            11  C8y C    15.1200   -6.5100
            12  O7a O    10.2200   -6.5100
            13  C7a C     9.0300   -7.2100
            14  O6a O     9.0300   -8.6100
            15  N1y N     7.8400   -6.5100
            16  C1x C     7.8400   -5.1800
            17  C1x C     6.5800   -4.4800
            18  C1y C     5.3900   -5.1800
            19  C1x C     5.3900   -6.5100
            20  C1x C     6.5800   -7.2100
            21  N1y N     4.2000   -4.4800
            22  C1x C     4.2000   -3.0100
            23  C1x C     2.9400   -2.3100
            24  C1x C     1.7500   -3.0100
            25  C1x C     1.7500   -4.4800
            26  C1x C     2.9400   -5.1800
            27  C8y C    17.6400   -9.0300
            28  N4y N    18.4800   -7.9100
            29  C1x C    17.6400   -6.7900
            30  C8y C    19.8100   -7.9100
            31  C8y C    20.5100   -9.1000
            32  C8y C    19.8800  -10.2900
            33  C8x C    18.4100  -10.2900
            34  C1z C    20.5800  -11.4800
            35  C7x C    21.9100  -11.4800
            36  O7x O    22.5400  -10.2900
            37  C1x C    21.8400   -9.1000
            38  O5x O    20.5100   -6.6500
            39  O6a O    22.6100  -12.3200
            40  C1b C    15.1200   -5.1800
            41  C1a C    13.8600   -4.4800
            42  C1b C    19.1800  -11.4800
            43  O7a O    20.5800  -12.9500
            44  C1a C    18.4800  -12.7400
            45  C7a C    21.7700  -13.6500
            46  C1b C    22.9600  -12.9500
            47  N1b N    24.1500  -13.6500
            48  C5a C    25.3400  -12.9500
            49  C1b C    26.5300  -13.6500
            50  O2a O    27.7200  -12.9500
            51  C1b C    28.9100  -13.6500
            52  C1b C    30.1000  -12.9500
            53  O6a O    21.7700  -15.0500
            54  O5a O    25.3400  -11.5500
            55  O2a O    31.2900  -13.6500
            56  C1b C    32.4800  -12.9500
            57  C8y C    57.1900  -20.2300
            58  C8x C    57.1900  -18.8300
            59  C8x C    56.0000  -18.2000
            60  C8y C    54.8100  -18.9000
            61  C8y C    54.8100  -20.3000
            62  C8x C    56.0000  -21.0000
            63  N5x N    53.5500  -18.2000
            64  C8y C    52.3600  -18.9000
            65  C8y C    52.3600  -20.3000
            66  C8y C    53.5500  -21.0000
            67  O7a O    58.4500  -20.8600
            68  C7a C    59.6400  -20.1600
            69  O6a O    59.6400  -18.7600
            70  N1y N    60.9000  -20.8600
            71  C1x C    60.9000  -22.1900
            72  C1x C    62.1600  -22.8200
            73  C1y C    63.2800  -22.1200
            74  C1x C    63.2800  -20.7900
            75  C1x C    62.0900  -20.0900
            76  N1y N    64.5400  -22.8200
            77  C1x C    64.5400  -24.2900
            78  C1x C    65.8700  -24.9900
            79  C1x C    66.9900  -24.2200
            80  C1x C    66.9900  -22.7500
            81  C1x C    65.8000  -22.1200
            82  C8y C    51.0300  -18.5500
            83  N4y N    50.1900  -19.6700
            84  C1x C    51.0300  -20.7900
            85  C8y C    48.8600  -19.6700
            86  C8y C    48.1600  -18.4800
            87  C8y C    48.7900  -17.2900
            88  C8x C    50.2600  -17.2900
            89  C1z C    48.0200  -16.1700
            90  C7x C    46.6900  -16.1700
            91  O7x O    46.1300  -17.3600
            92  C1x C    46.8300  -18.4800
            93  O5x O    48.1600  -20.9300
            94  O6a O    45.9900  -15.3300
            95  C1b C    49.4200  -16.1000
            96  O7a O    48.0200  -14.6300
            97  C1a C    50.1200  -14.8400
            98  C7a C    46.8300  -14.0000
            99  C1b C    45.6400  -14.7000
            100 N1b N    44.4500  -14.0700
            101 C5a C    43.2600  -14.7700
            102 C1b C    42.0700  -14.0700
            103 O2a O    40.8800  -14.8400
            104 C1b C    39.6900  -14.1400
            105 C1b C    38.5000  -14.8400
            106 O6a O    46.8300  -12.6000
            107 O5a O    43.2600  -16.1700
            108 O2a O    37.3100  -14.1400
            109 C1b C    36.1200  -14.9100
            110 C1b C    53.5500  -22.4000
            111 C1a C    54.7400  -23.1000
            112 C1b C    34.3700  -23.0300
            113 C1b C    34.3700   -5.1800
            114 O2a O    35.5600   -4.4800
            115 C8y C    55.4400  -10.5700
            116 C8x C    55.4400   -9.1700
            117 C8x C    54.2500   -8.5400
            118 C8y C    53.0600   -9.2400
            119 C8y C    53.0600  -10.6400
            120 C8x C    54.2500  -11.3400
            121 N5x N    51.8000   -8.5400
            122 C8y C    50.6100   -9.2400
            123 C8y C    50.6100  -10.6400
            124 C8y C    51.8000  -11.3400
            125 O7a O    56.7000  -11.2000
            126 C7a C    57.8900  -10.5000
            127 O6a O    57.8900   -9.1000
            128 N1y N    59.0800  -11.2000
            129 C1x C    59.1500  -12.5300
            130 C1x C    60.4100  -13.1600
            131 C1y C    61.6000  -12.4600
            132 C1x C    61.6000  -11.1300
            133 C1x C    60.3400  -10.4300
            134 N1y N    62.7900  -13.1600
            135 C1x C    62.7900  -14.6300
            136 C1x C    64.1200  -15.3300
            137 C1x C    65.2400  -14.5600
            138 C1x C    65.2400  -13.0900
            139 C1x C    64.0500  -12.4600
            140 C8y C    49.2800   -8.8900
            141 N4y N    48.4400  -10.0100
            142 C1x C    49.2800  -11.1300
            143 C8y C    47.1100  -10.0100
            144 C8y C    46.4100   -8.8200
            145 C8y C    47.0400   -7.6300
            146 C8x C    48.5100   -7.6300
            147 C1z C    46.2700   -6.5100
            148 C7x C    44.9400   -6.5100
            149 O7x O    44.3800   -7.7000
            150 C1x C    45.0800   -8.8200
            151 O5x O    46.4100  -11.2700
            152 O6a O    44.2400   -5.6700
            153 C1b C    47.6700   -6.4400
            154 O7a O    46.2700   -4.9700
            155 C1a C    48.3700   -5.1800
            156 C7a C    45.0800   -4.3400
            157 C1b C    43.8900   -5.0400
            158 N1b N    42.7000   -4.4100
            159 C5a C    41.5100   -5.1100
            160 C1b C    40.3200   -4.4100
            161 O2a O    39.1300   -5.1800
            162 C1b C    37.9400   -4.4800
            163 C1b C    36.7500   -5.1800
            164 O6a O    45.0800   -2.9400
            165 O5a O    41.5100   -6.5100
            166 C1b C    51.8000  -12.7400
            167 C1a C    52.9900  -13.4400
            168 O2a O    33.1800  -23.7300
            169 C8y C    13.3700  -17.2900
            170 C8x C    13.3700  -18.6900
            171 C8x C    14.5600  -19.3900
            172 C8y C    15.7500  -18.6900
            173 C8y C    15.7500  -17.2900
            174 C8x C    14.5600  -16.5900
            175 N5x N    17.0100  -19.3900
            176 C8y C    18.2000  -18.6900
            177 C8y C    18.2000  -17.2900
            178 C8y C    17.0100  -16.5900
            179 O7a O    12.1100  -16.5900
            180 C7a C    10.9200  -17.2900
            181 O6a O    10.9200  -18.6900
            182 N1y N     9.7300  -16.5900
            183 C1x C     9.7300  -15.2600
            184 C1x C     8.4700  -14.5600
            185 C1y C     7.2800  -15.2600
            186 C1x C     7.2800  -16.5900
            187 C1x C     8.4700  -17.2900
            188 N1y N     6.0900  -14.5600
            189 C1x C     6.0900  -13.0900
            190 C1x C     4.8300  -12.3900
            191 C1x C     3.6400  -13.0900
            192 C1x C     3.6400  -14.5600
            193 C1x C     4.8300  -15.2600
            194 C8y C    19.5300  -19.1100
            195 N4y N    20.3700  -17.9900
            196 C1x C    19.5300  -16.8700
            197 C8y C    21.7000  -17.9900
            198 C8y C    22.4000  -19.1800
            199 C8y C    21.7700  -20.3700
            200 C8x C    20.3000  -20.3700
            201 C1z C    22.4700  -21.5600
            202 C7x C    23.8000  -21.5600
            203 O7x O    24.4300  -20.3700
            204 C1x C    23.7300  -19.1800
            205 O5x O    22.4000  -16.7300
            206 O6a O    24.5000  -22.4000
            207 C1b C    17.0100  -15.2600
            208 C1a C    15.7500  -14.5600
            209 C1b C    21.0700  -21.5600
            210 O7a O    22.4700  -23.0300
            211 C1a C    20.3700  -22.8200
            212 C7a C    23.6600  -23.7300
            213 C1b C    24.8500  -23.0300
            214 N1b N    26.0400  -23.7300
            215 C5a C    27.2300  -23.0300
            216 C1b C    28.4200  -23.7300
            217 O2a O    29.6100  -23.0300
            218 C1b C    30.8000  -23.7300
            219 C1b C    31.9900  -23.0300
            220 O6a O    23.6600  -25.1300
            221 O5a O    27.2300  -21.6300
            222 X   F    38.4300  -23.0300
            223 C1d C    39.8300  -23.0300
            224 X   F    39.8300  -21.6300
            225 X   F    39.8300  -24.4300
            226 C6a C    41.2300  -23.0300
            227 O6a O    41.9300  -24.2424
            228 O6a O    41.9300  -21.8176
            229 X   F    38.4300  -23.0300
            230 C1d C    39.8300  -23.0300
            231 X   F    39.8300  -21.6300
            232 X   F    39.8300  -24.4300
            233 C6a C    41.2300  -23.0300
            234 O6a O    41.9300  -24.2424
            235 O6a O    41.9300  -21.8176
            236 X   F    38.4300  -23.0300
            237 C1d C    39.8300  -23.0300
            238 X   F    39.8300  -21.6300
            239 X   F    39.8300  -24.4300
            240 C6a C    41.2300  -23.0300
            241 O6a O    41.9300  -24.2424
            242 O6a O    41.9300  -21.8176
            243 X   F    38.4300  -23.0300
            244 C1d C    39.8300  -23.0300
            245 X   F    39.8300  -21.6300
            246 X   F    39.8300  -24.4300
            247 C6a C    41.2300  -23.0300
            248 O6a O    41.9300  -24.2424
            249 O6a O    41.9300  -21.8176
BOND        272
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29    9  27 1
            30   27  28 1
            31   28  29 1
            32   10  29 1
            33   28  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   31  37 1
            42   33  27 2
            43   30  38 2
            44   35  39 2
            45   11  40 1
            46   40  41 1
            47   34  42 1 #Down
            48   34  43 1 #Up
            49   42  44 1
            50   43  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   45  53 2
            59   48  54 2
            60   52  55 1
            61   55  56 1
            62   56   1 1
            63   57  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   57  62 1
            69   60  63 1
            70   63  64 2
            71   64  65 1
            72   65  66 2
            73   61  66 1
            74   57  67 1
            75   67  68 1
            76   68  69 2
            77   68  70 1
            78   70  71 1
            79   71  72 1
            80   72  73 1
            81   73  74 1
            82   74  75 1
            83   70  75 1
            84   73  76 1
            85   76  77 1
            86   77  78 1
            87   78  79 1
            88   79  80 1
            89   80  81 1
            90   76  81 1
            91   64  82 1
            92   82  83 1
            93   83  84 1
            94   65  84 1
            95   83  85 1
            96   85  86 1
            97   86  87 2
            98   87  88 1
            99   87  89 1
            100  89  90 1
            101  90  91 1
            102  91  92 1
            103  86  92 1
            104  88  82 2
            105  85  93 2
            106  90  94 2
            107  89  95 1 #Down
            108  89  96 1 #Up
            109  95  97 1
            110  96  98 1
            111  98  99 1
            112  99 100 1
            113 100 101 1
            114 101 102 1
            115 102 103 1
            116 103 104 1
            117 104 105 1
            118  98 106 2
            119 101 107 2
            120 105 108 1
            121 108 109 1
            122 109   1 1
            123  66 110 1
            124 110 111 1
            125   1 112 1
            126   1 113 1
            127 113 114 1
            128 115 116 2
            129 116 117 1
            130 117 118 2
            131 118 119 1
            132 119 120 2
            133 115 120 1
            134 118 121 1
            135 121 122 2
            136 122 123 1
            137 123 124 2
            138 119 124 1
            139 115 125 1
            140 125 126 1
            141 126 127 2
            142 126 128 1
            143 128 129 1
            144 129 130 1
            145 130 131 1
            146 131 132 1
            147 132 133 1
            148 128 133 1
            149 131 134 1
            150 134 135 1
            151 135 136 1
            152 136 137 1
            153 137 138 1
            154 138 139 1
            155 134 139 1
            156 122 140 1
            157 140 141 1
            158 141 142 1
            159 123 142 1
            160 141 143 1
            161 143 144 1
            162 144 145 2
            163 145 146 1
            164 145 147 1
            165 147 148 1
            166 148 149 1
            167 149 150 1
            168 144 150 1
            169 146 140 2
            170 143 151 2
            171 148 152 2
            172 147 153 1 #Down
            173 147 154 1 #Up
            174 153 155 1
            175 154 156 1
            176 156 157 1
            177 157 158 1
            178 158 159 1
            179 159 160 1
            180 160 161 1
            181 161 162 1
            182 162 163 1
            183 156 164 2
            184 159 165 2
            185 163 114 1
            186 124 166 1
            187 166 167 1
            188 112 168 1
            189 169 170 2
            190 170 171 1
            191 171 172 2
            192 172 173 1
            193 173 174 2
            194 169 174 1
            195 172 175 1
            196 175 176 2
            197 176 177 1
            198 177 178 2
            199 173 178 1
            200 169 179 1
            201 179 180 1
            202 180 181 2
            203 180 182 1
            204 182 183 1
            205 183 184 1
            206 184 185 1
            207 185 186 1
            208 186 187 1
            209 182 187 1
            210 185 188 1
            211 188 189 1
            212 189 190 1
            213 190 191 1
            214 191 192 1
            215 192 193 1
            216 188 193 1
            217 176 194 1
            218 194 195 1
            219 195 196 1
            220 177 196 1
            221 195 197 1
            222 197 198 1
            223 198 199 2
            224 199 200 1
            225 199 201 1
            226 201 202 1
            227 202 203 1
            228 203 204 1
            229 198 204 1
            230 200 194 2
            231 197 205 2
            232 202 206 2
            233 178 207 1
            234 207 208 1
            235 201 209 1 #Down
            236 201 210 1 #Up
            237 209 211 1
            238 210 212 1
            239 212 213 1
            240 213 214 1
            241 214 215 1
            242 215 216 1
            243 216 217 1
            244 217 218 1
            245 218 219 1
            246 212 220 2
            247 215 221 2
            248 219 168 1
            249 222 223 1
            250 223 224 1
            251 223 225 1
            252 223 226 1
            253 226 227 1
            254 226 228 2
            255 229 230 1
            256 230 231 1
            257 230 232 1
            258 230 233 1
            259 233 234 1
            260 233 235 2
            261 236 237 1
            262 237 238 1
            263 237 239 1
            264 237 240 1
            265 240 241 1
            266 240 242 2
            267 243 244 1
            268 244 245 1
            269 244 246 1
            270 244 247 1
            271 247 248 1
            272 247 249 2
BRACKET     1    27.0200  -14.9100   27.0200  -11.9000
            1    30.5200  -11.9000   30.5200  -14.9100
            1  n
 ORIGINAL  1   50  51  52
 REPEAT    1
            2    38.0100  -15.9600   38.0100  -12.9500
            2    41.5100  -12.9500   41.5100  -15.9600
            2  n
 ORIGINAL  2  103 104 105
 REPEAT    2
            3    36.3300   -6.5100   36.3300   -3.6400
            3    39.8300   -3.6400   39.8300   -6.5100
            3  n
 ORIGINAL  3  161 162 163
 REPEAT    3
            4    28.9100  -24.9900   28.9100  -21.3500
            4    32.2700  -21.3500   32.2700  -24.9900
            4  n
 ORIGINAL  4  217 218 219
 REPEAT    4
            5    37.2400  -25.1300   37.2400  -20.7900
            5    43.3300  -20.7900   43.3300  -25.1300
            5  4
 ORIGINAL  5  222 223 224 225 226 227 228
 REPEAT    5  229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244
            5  245 246 247 248 249

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