KEGG   COMPOUND: C11603
Entry
C11603                      Compound                               

Name
Monochloro-monoglutathionyl melphalan
Formula
C23H34ClN5O8S
Exact mass
575.1817
Mol weight
576.0628
Structure
Other DBs
CAS: 105554-27-6
PubChem: 13768
ChEBI: 6979
ChEMBL: CHEMBL2074755
NIKKAJI: J2.775.245D
LinkDB
KCF data

ATOM        38
            1   C1c C    25.1335  -20.9585
            2   C5a C    26.3330  -21.6499
            3   N1b N    23.9398  -21.6499
            4   C1b C    25.1568  -19.3349
            5   O5a O    26.3330  -23.0262
            6   C5a C    22.7476  -20.9585
            7   S2a S    23.8339  -18.5668
            8   C1b C    21.5538  -21.6499
            9   O5a O    22.7476  -19.5832
            10  C1b C    20.3604  -20.9585
            11  C1c C    19.1609  -21.6499
            12  C6a C    17.9744  -20.9585
            13  N1a N    19.1609  -23.0262
            14  O6a O    16.7808  -21.6499
            15  O6a O    17.9802  -19.5832
            16  N1b N    27.5322  -20.9578
            17  C1b C    28.7244  -21.6494
            18  C6a C    29.9236  -20.9573
            19  O6a O    31.1229  -21.6487
            20  O6a O    29.9232  -19.5806
            21  C8y C    23.8339  -14.3671
            22  N1c N    25.0455  -15.0604
            23  C8x C    22.6224  -15.0604
            24  C8x C    23.8339  -12.9634
            25  C1b C    25.0455  -16.4641
            26  C1b C    26.2629  -14.3671
            27  C8x C    21.4050  -14.3671
            28  C8x C    22.6224  -12.2587
            29  C1b C    23.8339  -17.1690
            30  C1b C    27.4687  -15.0604
            31  C8y C    21.4109  -12.9751
            32  X   Cl   28.6801  -14.3671
            33  C1b C    20.1993  -12.2703
            34  C1c C    18.9878  -12.9751
            35  C6a C    17.7704  -12.2703
            36  N1a N    18.9878  -14.3730
            37  O6a O    16.5646  -12.9751
            38  O6a O    17.7704  -10.8665
BOND        38
            1    18  19 2
            2    18  20 1
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Up
            6     2   5 2
            7     3   6 1
            8     4   7 1
            9     6   8 1
            10    6   9 2
            11    8  10 1
            12   10  11 1
            13   11  12 1 #Down
            14   11  13 1
            15   12  14 1
            16   12  15 2
            17    2  16 1
            18   16  17 1
            19   17  18 1
            20   21  22 1
            21   21  23 2
            22   21  24 1
            23   22  25 1
            24   22  26 1
            25   23  27 1
            26   24  28 2
            27   25  29 1
            28   26  30 1
            29   27  31 2
            30   29   7 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 2
            38   28  31 1

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