COMPOUND: C21811
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Entry
C21811 Compound
Name
Wall teichoic acid;
[(4-D-Ala)-(2-GlcNAc)-Rib-ol-P]n-[Gro-P]m-beta-ManNAc-(1->4)-alpha-GlcNAc-P-peptidoglycan
Formula
(C36H59N4O26P(C2H5O5P)m(C16H29N2O13P)n)l
Structure
Mol file
KCF file
DB search
Comment
Representative chemical structure of wall teichoic acid from Staphylococcus aureus (m=1-3 and n=20-40).
Reaction
R11965
Enzyme
3.1.1.103
LinkDB
All DBs
KCF data
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ATOM 109
1 C1y C 39.7021 -14.0626
2 C1y C 38.5192 -14.7451
3 C1y C 40.8866 -14.7511
4 O2a O 39.6922 -12.6916
5 C1y C 38.5207 -16.1162
6 O2a O 37.3264 -14.0567
7 O2x O 40.8797 -16.1136
8 C1b C 42.0781 -14.0600
9 C1y C 39.6991 -11.3120
10 C1y C 39.6967 -16.7963
11 N1b N 37.3294 -16.7989
12 C1c C 36.1434 -14.7307
13 C1y C 38.5146 -10.6233
14 O2x O 40.8820 -10.6294
15 O1a O 39.6987 -18.5588
16 C7a C 34.9504 -14.0423
17 C1a C 36.1450 -16.1102
18 C1y C 38.5131 -9.2608
19 N1b N 37.3234 -11.3147
20 C1y C 40.8891 -9.2582
21 Z * 39.7011 -20.7444
22 O6a O 34.9573 -12.6711
23 C1y C 39.7048 -8.5784
24 O1a O 37.3288 -8.5725
25 C5a C 36.1389 -10.6176
26 C1b C 42.0808 -8.5758
27 O1a O 39.7033 -7.2073
28 C1a C 36.1458 -9.2381
29 O5a O 34.9558 -11.3003
30 Z * 39.7179 -5.0812
31 C5a C 36.9685 -18.1516
32 O5a O 37.9677 -19.1482
33 C1a C 35.5980 -18.5202
34 O7a O 33.5416 -14.6133
35 P1b P 32.1416 -14.6148
36 O1c O 32.1431 -16.0148
37 O2b O 30.7416 -14.6163
38 O1a O 42.4431 -7.2235
39 O1a O 42.4404 -12.7077
40 C1y C 29.5292 -15.3163
41 O2x O 28.3308 -14.6245
42 C1y C 27.1184 -15.3246
43 C1y C 27.1184 -16.7246
44 C1y C 28.3168 -17.4164
45 C1y C 29.5292 -16.7163
46 N1b N 30.7416 -17.4163
47 C5a C 30.7416 -18.8163
48 O5a O 29.5145 -19.5247
49 C1a C 31.9511 -19.5147
50 O1a O 28.3166 -18.8296
51 O2a O 25.8825 -17.4384
52 C1b C 25.8872 -14.6135
53 O1a O 25.5249 -13.2612
54 C1y C 24.6701 -18.1384
55 O2x O 23.4315 -17.4231
56 C1y C 22.2190 -18.1230
57 C1y C 22.2189 -19.5230
58 C1y C 23.4574 -20.2383
59 C1y C 24.6699 -19.5384
60 N1b N 25.8561 -20.2236
61 O1a O 23.4572 -21.6300
62 O2b O 20.9818 -20.2372
63 C1b C 20.9882 -17.4118
64 C5a C 25.8561 -21.6236
65 O5a O 24.6214 -22.3366
66 C1a C 27.0515 -22.3140
67 O1a O 20.6259 -16.0595
68 P1b P 19.5818 -20.2372
69 O1c O 19.5818 -21.6372
70 O1c O 19.5818 -18.8372
71 O2b O 18.1818 -20.2372
72 O1c O 32.1416 -13.2148
73 C1b C 16.9876 -19.5300
74 C1c C 15.7751 -20.2300
75 C1b C 14.3527 -19.5300
76 O2b O 12.3703 -20.2300
77 O1a O 15.7751 -21.6298
78 P1b P 10.9703 -20.2300
79 O1c O 10.9703 -18.8300
80 O1c O 10.9703 -21.6300
81 O2b O 9.5703 -20.2300
82 C1b C 8.3776 -19.5300
83 C1c C 7.1651 -20.2300
84 C1c C 5.9527 -19.5300
85 C1c C 4.7403 -20.2300
86 C1b C 3.5278 -19.5300
87 O2a O 7.1651 -21.6298
88 O1a O 5.9527 -18.1300
89 O7a O 4.7403 -21.6299
90 O1a O 2.3154 -20.2300
91 C1y C 7.1651 -23.0298
92 O2x O 5.9527 -23.7298
93 C1y C 5.9527 -25.1298
94 C1y C 7.1651 -25.8298
95 C1y C 8.3776 -25.1298
96 C1y C 8.3776 -23.7298
97 N1b N 9.6066 -23.0200
98 C5a C 10.8190 -23.7200
99 O5a O 12.0500 -23.0089
100 C1a C 10.8190 -25.1297
101 O1a O 9.6068 -25.8397
102 O1a O 7.1651 -27.2298
103 C1b C 4.7381 -25.8310
104 C7a C 2.9127 -22.3215
105 C1c C 2.9127 -23.7215
106 C1a C 1.7173 -24.4120
107 N1a N 4.1493 -24.4354
108 O1a O 4.7381 -27.2310
109 O6a O 1.7245 -21.6354
BOND 113
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 2 6 1 #Up
6 3 7 1
7 3 8 1 #Up
8 9 4 1 #Up
9 5 10 1
10 5 11 1 #Down
11 6 12 1
12 9 13 1
13 9 14 1
14 10 15 1 #Down
15 12 16 1
16 12 17 1 #Down
17 13 18 1
18 13 19 1 #Down
19 14 20 1
20 15 21 1
21 16 22 2
22 18 23 1
23 18 24 1 #Up
24 19 25 1
25 20 26 1 #Up
26 23 27 1 #Down
27 25 28 1
28 25 29 2
29 27 30 1
30 7 10 1
31 20 23 1
32 11 31 1
33 31 32 2
34 31 33 1
35 16 34 1
36 34 35 1
37 35 36 1
38 35 37 1
39 26 38 1
40 8 39 1
41 40 37 1 #Down
42 40 41 1
43 41 42 1
44 42 43 1
45 43 44 1
46 44 45 1
47 40 45 1
48 45 46 1 #Down
49 46 47 1
50 47 48 2
51 47 49 1
52 44 50 1 #Up
53 43 51 1 #Down
54 42 52 1 #Up
55 52 53 1
56 54 51 1 #Up
57 54 55 1
58 55 56 1
59 56 57 1
60 57 58 1
61 58 59 1
62 54 59 1
63 59 60 1 #Up
64 58 61 1 #Up
65 57 62 1 #Down
66 56 63 1 #Up
67 60 64 1
68 64 65 2
69 64 66 1
70 63 67 1
71 62 68 1
72 68 69 1
73 68 70 2
74 68 71 1
75 35 72 2
76 71 73 1
77 73 74 1
78 74 75 1
79 75 76 1
80 74 77 1 #Down
81 76 78 1
82 78 79 2
83 78 80 1
84 78 81 1
85 81 82 1
86 82 83 1
87 83 84 1
88 84 85 1
89 85 86 1
90 83 87 1 #Up
91 84 88 1 #Down
92 85 89 1 #Up
93 86 90 1
94 91 87 1 #Either
95 91 92 1
96 92 93 1
97 93 94 1
98 94 95 1
99 95 96 1
100 91 96 1
101 96 97 1 #Down
102 97 98 1
103 98 99 2
104 98 100 1
105 95 101 1 #Up
106 94 102 1 #Down
107 93 103 1 #Up
108 89 104 1
109 104 105 1
110 105 106 1
111 105 107 1 #Down
112 103 108 1
113 104 109 2
BRACKET 1 39.2700 -6.2300 41.1600 -6.2300
1 41.3000 -19.5300 39.3400 -19.5300
1 l
ORIGINAL 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
1 17 18 19 20 22 23 24 25 26 27 28 29 31 32 33 34
1 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50
1 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66
1 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82
1 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98
1 99 100 101 102 103 104 105 106 107 108 109
REPEAT 1
2 14.5600 -21.0000 14.5600 -18.9000
2 21.4900 -18.9700 21.4900 -21.0700
2 m
ORIGINAL 2 62 68 69 70 71 73 74 77
REPEAT 2
3 3.3600 -20.9300 3.3600 -18.8300
3 12.8800 -18.9000 12.8800 -21.0000
3 n
ORIGINAL 3 76 78 79 80 81 82 83 84 85 86 87 88 89 91 92 93
3 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109
REPEAT 3
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