Showing NP-Card for Colubricidin A (NP0069732)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 15:05:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 15:05:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0069732 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Colubricidin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Colubricidin A is found in Streptomyces sp. LL-C13122. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0069732 (Colubricidin A)
Mrv1652304282217052D
146156 0 0 1 0 999 V2000
16.5712 3.2588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4295 4.0715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6547 4.3551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0218 3.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.9382 2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.9786 1.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.1444 9.1613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.3454 8.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5600 5.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3030 4.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.4674 4.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0069732 (Colubricidin A)
RDKit 3D
300310 0 0 0 0 0 0 0 0999 V2000
-4.4720 -4.4740 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0275 -3.6103 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3649 -2.6624 0.9984 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7363 -3.9261 1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6976 -2.8512 1.6823 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2957 -3.0729 3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6505 -1.7350 1.7147 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8112 -2.2180 2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2247 -1.2282 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0801 0.1504 0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3323 0.9089 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7068 1.8410 -0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8521 2.6256 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8051 4.0160 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6940 4.5234 -0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9231 4.8934 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7163 6.2595 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7475 7.1731 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9387 6.6453 0.7969 N 0 0 0 0 0 4 0 0 0 0 0 0
19.9890 7.5127 1.0419 O 0 0 0 0 0 1 0 0 0 0 0 0
19.1732 5.3211 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5071 4.8581 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7269 3.6315 1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5512 5.7473 1.4736 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1517 4.4054 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3394 3.0025 0.7404 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9276 1.0177 -1.4168 C 0 0 1 0 0 0 0 0 0 0 0 0
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17.0095 -0.1983 -2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.0658 -1.1630 -2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.1765 -3.0899 -3.4928 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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17.8110 -1.9534 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5953 0.3594 -1.7194 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7732 -1.0847 -2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6381 0.5873 -0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1171 -1.0483 0.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1155 0.1162 1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 -2.2958 1.5222 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9926 -2.1472 3.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 -2.7092 2.2274 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6535 -1.9332 2.5921 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0583 -2.5858 3.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 -1.9898 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7817 -3.3937 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2747 3.6473 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8512 3.6249 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 0.9894 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5784 3.0417 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4126 4.5797 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 4.0191 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 2.3717 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0960 3.6391 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5211 2.5210 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 1.0765 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2736 0.6567 -3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1284 -0.7172 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5247 -1.4220 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7105 -4.0612 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3909 -3.5268 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1833 -3.1248 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5233 -0.5936 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9547 -1.4388 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3104 -1.7241 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1192 -3.2804 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0600 -3.8177 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4571 -4.5323 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8121 -1.9387 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2222 -3.8741 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1641 -3.8274 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1773 -2.9668 3.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9040 -4.0909 3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 -2.3042 3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2236 -0.8524 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7579 -1.8657 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8211 -3.3044 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7491 -1.7548 3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3243 0.4247 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0095 1.4885 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1764 0.2572 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8178 2.4803 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7321 6.6456 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5362 8.2264 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7385 6.2191 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8407 2.5363 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9094 2.4636 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2076 1.6365 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8439 -0.6214 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4785 -2.6175 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8721 -2.5326 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7244 -0.9597 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2112 0.8585 -2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3535 -1.1242 -3.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8556 -1.6346 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3892 -1.6235 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2344 -0.8492 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9246 0.8485 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 0.6389 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3668 -0.2791 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7900 -3.0234 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7208 -3.8194 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 -0.9090 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1355 -2.2494 3.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 -2.0811 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 -1.0338 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1391 -4.0609 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8177 -2.8856 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4243 -2.3981 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 -3.9238 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -3.9974 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -6.0287 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1695 -4.4799 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8696 -5.6577 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 -4.2254 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0846 -4.6316 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 -2.4525 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
92 91 1 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 2 0
98100 1 0
100109 2 0
109110 1 0
109105 1 0
105106 1 0
106108 1 0
106107 2 0
105103 2 0
103104 1 0
103102 1 0
102101 2 0
96111 1 0
111112 1 0
112113 1 0
113114 2 0
113115 1 0
115116 2 0
116117 1 0
116118 1 0
118119 1 0
118120 2 0
120121 1 0
120122 1 0
122123 1 0
111124 1 0
124125 1 0
124126 1 0
91 89 1 0
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62 12 1 0
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11 9 1 0
9 10 1 1
9146 1 0
146 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
3 2 1 0
2 1 1 0
2144 1 0
144145 1 0
144143 1 0
143141 1 0
141142 1 0
141139 1 0
139140 1 0
139137 1 0
137138 1 0
137136 1 0
136135 1 0
135134 1 0
134132 1 0
132133 1 0
132131 1 0
131130 1 0
130129 1 0
129127 1 0
127128 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
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28 29 1 0
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34 35 1 0
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18 39 1 0
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39 50 1 0
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56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
126 94 1 0
127 80 1 0
50 14 1 0
60 52 1 0
101100 1 0
122115 1 0
7 9 1 0
129131 1 0
37 20 1 0
49 41 1 0
36 28 1 0
92254 1 0
92255 1 0
92256 1 0
91253 1 1
94257 1 1
95258 1 0
95259 1 0
96260 1 6
110264 1 0
110265 1 0
108263 1 0
102262 1 0
101261 1 0
111266 1 6
112267 1 0
123268 1 0
123269 1 0
123270 1 0
124271 1 6
125272 1 0
125273 1 0
125274 1 0
89249 1 6
90250 1 0
90251 1 0
90252 1 0
87247 1 1
88248 1 0
85243 1 1
86244 1 0
86245 1 0
86246 1 0
83241 1 1
84242 1 0
81237 1 6
82238 1 0
82239 1 0
82240 1 0
80236 1 1
76235 1 0
75234 1 0
74232 1 0
74233 1 0
72230 1 1
73231 1 0
71228 1 0
71229 1 0
69226 1 1
70227 1 0
68224 1 0
68225 1 0
66222 1 1
67223 1 0
65220 1 0
65221 1 0
64218 1 0
64219 1 0
62214 1 1
63215 1 0
63216 1 0
63217 1 0
12161 1 6
11159 1 0
11160 1 0
10158 1 0
3151 1 1
4152 1 0
4153 1 0
5154 1 1
6155 1 0
7156 1 6
8157 1 0
2150 1 1
1147 1 0
1148 1 0
1149 1 0
144299 1 1
145300 1 0
143297 1 0
143298 1 0
141295 1 1
142296 1 0
139291 1 6
140292 1 0
140293 1 0
140294 1 0
137289 1 1
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136287 1 0
136288 1 0
135285 1 0
135286 1 0
134283 1 0
134284 1 0
132281 1 1
133282 1 0
131280 1 1
129279 1 6
127275 1 6
128276 1 0
128277 1 0
128278 1 0
14162 1 1
16163 1 1
17164 1 0
17165 1 0
17166 1 0
18167 1 6
20168 1 6
22169 1 6
23170 1 0
23171 1 0
23172 1 0
24173 1 6
25174 1 0
26175 1 6
28176 1 1
29177 1 0
29178 1 0
30179 1 6
31180 1 0
32181 1 1
33182 1 0
34183 1 1
35184 1 0
35185 1 0
35186 1 0
37187 1 1
38188 1 0
39189 1 1
41190 1 1
42191 1 0
42192 1 0
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44194 1 0
45195 1 6
46196 1 0
46197 1 0
47198 1 1
48199 1 0
48200 1 0
48201 1 0
50202 1 6
52203 1 1
54204 1 1
55205 1 0
55206 1 0
55207 1 0
56208 1 6
57209 1 0
58210 1 1
59211 1 0
60212 1 6
61213 1 0
M CHG 2 103 1 104 -1
M END
3D SDF for NP0069732 (Colubricidin A)
Mrv1652304282217052D
146156 0 0 1 0 999 V2000
16.5712 3.2588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4295 4.0715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6547 4.3551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0218 3.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1635 3.0133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9382 2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5940 2.1541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9786 1.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2679 1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4892 0.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6722 0.7983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8485 0.8448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0497 1.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3065 1.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6475 1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0980 2.5209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6790 3.2316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4068 4.0104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2917 4.8273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3382 5.6510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5445 6.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9027 7.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1982 7.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3990 7.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0143 8.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7250 8.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5038 9.0928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3207 9.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1444 9.1613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9432 8.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6864 8.5968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3454 8.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8950 7.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3139 6.7745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5862 5.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7012 5.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3879 6.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9573 5.5933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7590 5.7879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3284 5.1909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0960 4.3993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2943 4.2047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7249 4.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5717 3.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6654 3.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4331 3.0107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.6314 2.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3991 2.0245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9684 1.4275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.7702 1.6221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0025 2.4137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8042 2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3396 1.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1072 0.2335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6766 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4443 -1.1552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.6426 -1.3498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0732 -0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3055 0.0389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2714 -0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4102 -2.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0137 -1.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7361 0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5973 1.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1301 5.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6995 4.7885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4672 3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0365 3.3999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.8383 3.5945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.0706 4.3861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.5012 4.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8723 4.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4077 2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3139 2.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9913 6.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7930 6.7741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.3624 6.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1642 6.3717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3965 7.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.8271 7.7604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0254 7.5658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4560 8.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0594 8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1982 7.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7335 5.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0623 7.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1157 9.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2714 9.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3092 9.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 5.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0055 5.1356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1903 5.2626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6727 4.6201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8575 4.7472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3400 4.1047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6375 3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 4.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 3.5893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3048 2.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 2.1774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9720 2.3044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6745 3.0739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1920 3.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1407 3.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 3.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0793 4.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 4.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 4.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3662 4.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8838 4.3514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 4.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 3.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7710 3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 5.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 5.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1462 6.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 5.5093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 1.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 0.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 -0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 -0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 0.2912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 -0.6953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -1.8213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 -0.8400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0848 1.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 5.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9703 3.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 6.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3030 4.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2255 6.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4674 4.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8684 3.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4317 2.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7215 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7067 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6838 0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4652 0.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2177 1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3440 4.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2296 3.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3459 2.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
3 36 1 0 0 0 0
35 37 1 6 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
38 43 1 0 0 0 0
42 44 1 1 0 0 0
41 45 1 6 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 6 0 0 0
50 53 1 1 0 0 0
54 53 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
58 60 1 1 0 0 0
57 61 1 6 0 0 0
56 62 1 1 0 0 0
49 63 1 6 0 0 0
48 64 1 1 0 0 0
40 65 1 1 0 0 0
66 65 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
66 71 1 0 0 0 0
70 72 1 6 0 0 0
69 73 1 1 0 0 0
68 74 1 6 0 0 0
39 75 1 1 0 0 0
76 75 1 1 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
76 81 1 0 0 0 0
81 82 1 6 0 0 0
80 83 1 1 0 0 0
79 84 1 6 0 0 0
78 85 1 1 0 0 0
34 86 1 6 0 0 0
31 87 1 1 0 0 0
29 88 1 6 0 0 0
27 89 1 6 0 0 0
20 90 1 1 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 1 0 0 0
95 97 1 0 0 0 0
98 97 1 6 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
98103 1 0 0 0 0
102104 1 6 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
107108 2 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
110111 2 0 0 0 0
110112 1 0 0 0 0
112113 2 0 0 0 0
107113 1 0 0 0 0
109114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
108117 1 0 0 0 0
101118 1 6 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
119121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
124125 1 0 0 0 0
121125 1 0 0 0 0
125126 1 0 0 0 0
124127 1 0 0 0 0
123128 1 0 0 0 0
122129 1 0 0 0 0
100130 1 6 0 0 0
94131 1 1 0 0 0
93132 1 1 0 0 0
92133 1 1 0 0 0
91134 1 6 0 0 0
90135 1 1 0 0 0
19136 1 1 0 0 0
18137 1 6 0 0 0
17137 1 6 0 0 0
16138 1 1 0 0 0
12139 1 1 0 0 0
11140 1 6 0 0 0
10141 1 6 0 0 0
8142 1 6 0 0 0
7143 1 1 0 0 0
3144 1 6 0 0 0
2145 1 6 0 0 0
1146 1 1 0 0 0
M END
> <DATABASE_ID>
NP0069732
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H](O[C@H]1C[C@@H](OC(=O)C2=C(N)C(C(O)=O)=N(=O)C=C2)[C@@H](NC(=O)C2=C(Cl)C(Cl)=C(Cl)N2C)[C@@H](C)O1)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1OC(=O)\C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@H](C)[C@@H](C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CCC[C@@H](O)[C@@H]2O[C@@H]2[C@H]1C)O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O[C@@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@H]2O)[C@H](O[C@H]2C[C@@H](O)[C@H](N)[C@@H](C)O2)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C96H154Cl3N5O42/c1-34-22-23-49(106)27-50(107)26-48(105)18-16-21-62(115)140-81(39(6)74(117)38(5)73(116)35(2)41(8)131-65-32-60(138-92(128)51-24-25-104(130)72(69(51)101)91(126)127)70(43(10)133-65)102-90(125)71-66(97)67(98)89(99)103(71)15)40(7)82-84(143-82)53(109)20-17-19-52(108)36(3)54(110)28-55(111)37(4)59-29-58(114)88(124)96(129,146-59)33-61(34)139-95-87(145-93-79(122)78(121)76(119)45(12)135-93)86(142-63-30-56(112)68(100)42(9)132-63)83(47(14)137-95)144-94-80(123)85(77(120)46(13)136-94)141-64-31-57(113)75(118)44(11)134-64/h16,21,24-25,34-50,52-61,63-65,68,70,73-88,93-95,105-114,116-124,129H,17-20,22-23,26-33,100-101H2,1-15H3,(H,102,125)(H,126,127)/b21-16-/t34-,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,52-,53+,54-,55+,56+,57+,58-,59-,60+,61+,63-,64+,65+,68+,70-,73-,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84-,85-,86-,87-,88+,93-,94-,95-,96-/m0/s1
> <INCHI_KEY>
IHYJOPDXBQFMAW-FNANHIIXSA-N
> <FORMULA>
C96H154Cl3N5O42
> <MOLECULAR_WEIGHT>
2156.63
> <EXACT_MASS>
2153.9133971
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
300
> <JCHEM_AVERAGE_POLARIZABILITY>
218.02204309087782
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-amino-4-({[(2R,3S,4R,6R)-6-{[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,19E,22S,24R,26S,29S,30R,32S,33R,34S)-30-{[(2R,3S,4S,5R,6R)-4-{[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.0^{12,14}]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy}-2-methyl-3-(3,4,5-trichloro-1-methyl-1H-pyrrole-2-amido)oxan-4-yl]oxy}carbonyl)-1-oxo-1lambda5-pyridine-2-carboxylic acid
> <JCHEM_LOGP>
-2.297253621011432
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.91761515903382
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4778192991520216
> <JCHEM_PKA_STRONGEST_BASIC>
9.232155326518496
> <JCHEM_POLAR_SURFACE_AREA>
738.5500000000002
> <JCHEM_REFRACTIVITY>
509.74909999999954
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-({[(2R,3S,4R,6R)-6-{[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,19E,22S,24R,26S,29S,30R,32S,33R,34S)-30-{[(2R,3S,4S,5R,6R)-4-{[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.0^{12,14}]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy}-2-methyl-3-(3,4,5-trichloro-1-methylpyrrole-2-amido)oxan-4-yl]oxy}carbonyl)-1-oxo-1lambda5-pyridine-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0069732 (Colubricidin A)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 30.933 6.083 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 30.668 7.600 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 29.222 8.130 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 28.041 7.142 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 28.305 5.625 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 29.751 5.095 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 27.242 4.021 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 26.093 2.995 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 24.767 2.213 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 23.313 1.705 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 21.788 1.490 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 20.251 1.577 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 18.760 1.962 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 17.372 2.631 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 16.142 3.557 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 15.116 4.706 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.334 6.032 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.826 7.486 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.611 9.011 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.698 10.549 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 14.083 12.040 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 14.752 13.427 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 13.437 14.228 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 15.678 14.657 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.827 15.683 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 18.153 16.465 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 19.607 16.973 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 21.132 17.188 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.670 17.101 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 24.161 16.716 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 25.548 16.047 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 26.778 15.121 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 27.804 13.972 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 28.586 12.646 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 29.094 11.192 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 29.309 9.667 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 30.591 11.555 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 31.654 10.441 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 33.150 10.804 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 34.213 9.690 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 33.779 8.212 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 32.283 7.849 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 31.220 8.963 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 32.800 6.398 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 34.842 7.098 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 34.408 5.620 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 32.912 5.257 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 32.478 3.779 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 33.541 2.665 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 35.038 3.028 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 35.471 4.506 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 36.968 4.869 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 36.100 1.913 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 35.667 0.436 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 36.730 -0.679 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 36.296 -2.156 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 34.799 -2.520 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 33.737 -1.405 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 34.170 0.073 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 32.240 -1.768 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 34.366 -3.997 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 37.359 -3.271 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 33.107 1.187 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 30.982 3.416 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 35.710 10.053 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 36.772 8.939 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 36.339 7.461 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 37.402 6.346 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 38.898 6.710 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 39.332 8.187 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 38.269 9.302 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 40.828 8.551 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 39.961 5.595 0.000 0.00 0.00 N+0 HETATM 74 O UNK 0 37.919 4.896 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 33.584 12.282 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 35.080 12.645 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 36.143 11.531 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 37.640 11.894 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 38.073 13.372 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 37.011 14.486 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 35.514 14.123 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 34.451 15.237 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 37.444 15.964 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 39.570 13.735 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 38.703 10.779 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 29.983 13.294 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 26.349 17.363 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 22.907 18.623 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 19.244 18.470 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 12.176 10.786 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 11.210 9.586 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 9.689 9.824 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 8.722 8.624 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 7.201 8.861 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 6.235 7.662 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 6.790 6.226 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 4.713 7.899 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 3.747 6.700 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 4.302 5.264 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 3.336 4.064 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 1.814 4.302 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 1.259 5.738 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 2.225 6.937 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -0.263 5.975 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -0.818 7.411 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 0.148 8.611 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -2.340 7.648 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -2.895 9.085 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -4.417 9.322 0.000 0.00 0.00 C+0 HETATM 110 N UNK 0 -5.383 8.123 0.000 0.00 0.00 N+0 HETATM 111 O UNK 0 -6.905 8.360 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 -4.828 6.686 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -3.306 6.449 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -4.972 10.758 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 -6.494 10.995 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -4.006 11.957 0.000 0.00 0.00 O+0 HETATM 117 N UNK 0 -1.929 10.284 0.000 0.00 0.00 N+0 HETATM 118 N UNK 0 0.848 3.102 0.000 0.00 0.00 N+0 HETATM 119 C UNK 0 1.404 1.666 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 2.925 1.429 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 0.438 0.467 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 0.840 -1.020 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -0.449 -1.862 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -1.649 -0.896 0.000 0.00 0.00 C+0 HETATM 125 N UNK 0 -1.100 0.544 0.000 0.00 0.00 N+0 HETATM 126 C UNK 0 -1.942 1.833 0.000 0.00 0.00 C+0 HETATM 127 Cl UNK 0 -3.135 -1.298 0.000 0.00 0.00 Cl+0 HETATM 128 Cl UNK 0 -0.526 -3.400 0.000 0.00 0.00 Cl+0 HETATM 129 Cl UNK 0 2.279 -1.568 0.000 0.00 0.00 Cl+0 HETATM 130 C UNK 0 3.892 2.628 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 6.645 10.298 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 9.278 7.188 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 9.133 11.260 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 11.766 8.150 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 11.621 12.222 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 12.072 8.947 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 12.821 6.319 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 13.873 3.797 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 20.013 0.055 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 21.852 -0.049 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 23.676 0.208 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 27.002 1.752 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 28.406 3.013 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 30.509 8.976 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 32.162 7.225 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 32.379 5.554 0.000 0.00 0.00 O+0 CONECT 1 2 6 146 CONECT 2 1 3 145 CONECT 3 2 4 36 144 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 143 CONECT 8 7 9 142 CONECT 9 8 10 CONECT 10 9 11 141 CONECT 11 10 12 140 CONECT 12 11 13 139 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 138 CONECT 17 16 18 137 CONECT 18 17 19 137 CONECT 19 18 20 136 CONECT 20 19 21 90 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 89 CONECT 28 27 29 CONECT 29 28 30 88 CONECT 30 29 31 CONECT 31 30 32 87 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 86 CONECT 35 34 36 37 CONECT 36 35 3 CONECT 37 35 38 CONECT 38 37 39 43 CONECT 39 38 40 75 CONECT 40 39 41 65 CONECT 41 40 42 45 CONECT 42 41 43 44 CONECT 43 42 38 CONECT 44 42 CONECT 45 41 46 CONECT 46 45 47 51 CONECT 47 46 48 CONECT 48 47 49 64 CONECT 49 48 50 63 CONECT 50 49 51 53 CONECT 51 50 46 52 CONECT 52 51 CONECT 53 50 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 62 CONECT 57 56 58 61 CONECT 58 57 59 60 CONECT 59 58 54 CONECT 60 58 CONECT 61 57 CONECT 62 56 CONECT 63 49 CONECT 64 48 CONECT 65 40 66 CONECT 66 65 67 71 CONECT 67 66 68 CONECT 68 67 69 74 CONECT 69 68 70 73 CONECT 70 69 71 72 CONECT 71 70 66 CONECT 72 70 CONECT 73 69 CONECT 74 68 CONECT 75 39 76 CONECT 76 75 77 81 CONECT 77 76 78 CONECT 78 77 79 85 CONECT 79 78 80 84 CONECT 80 79 81 83 CONECT 81 80 76 82 CONECT 82 81 CONECT 83 80 CONECT 84 79 CONECT 85 78 CONECT 86 34 CONECT 87 31 CONECT 88 29 CONECT 89 27 CONECT 90 20 91 135 CONECT 91 90 92 134 CONECT 92 91 93 133 CONECT 93 92 94 132 CONECT 94 93 95 131 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 CONECT 98 97 99 103 CONECT 99 98 100 CONECT 100 99 101 130 CONECT 101 100 102 118 CONECT 102 101 103 104 CONECT 103 102 98 CONECT 104 102 105 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 113 CONECT 108 107 109 117 CONECT 109 108 110 114 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 113 CONECT 113 112 107 CONECT 114 109 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 108 CONECT 118 101 119 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 122 125 CONECT 122 121 123 129 CONECT 123 122 124 128 CONECT 124 123 125 127 CONECT 125 124 121 126 CONECT 126 125 CONECT 127 124 CONECT 128 123 CONECT 129 122 CONECT 130 100 CONECT 131 94 CONECT 132 93 CONECT 133 92 CONECT 134 91 CONECT 135 90 CONECT 136 19 CONECT 137 18 17 CONECT 138 16 CONECT 139 12 CONECT 140 11 CONECT 141 10 CONECT 142 8 CONECT 143 7 CONECT 144 3 CONECT 145 2 CONECT 146 1 MASTER 0 0 0 0 0 0 0 0 146 0 312 0 END SMILES for NP0069732 (Colubricidin A)C[C@@H](O[C@H]1C[C@@H](OC(=O)C2=C(N)C(C(O)=O)=N(=O)C=C2)[C@@H](NC(=O)C2=C(Cl)C(Cl)=C(Cl)N2C)[C@@H](C)O1)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1OC(=O)\C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@H](C)[C@@H](C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CCC[C@@H](O)[C@@H]2O[C@@H]2[C@H]1C)O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O[C@@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@H]2O)[C@H](O[C@H]2C[C@@H](O)[C@H](N)[C@@H](C)O2)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0069732 (Colubricidin A)InChI=1S/C96H154Cl3N5O42/c1-34-22-23-49(106)27-50(107)26-48(105)18-16-21-62(115)140-81(39(6)74(117)38(5)73(116)35(2)41(8)131-65-32-60(138-92(128)51-24-25-104(130)72(69(51)101)91(126)127)70(43(10)133-65)102-90(125)71-66(97)67(98)89(99)103(71)15)40(7)82-84(143-82)53(109)20-17-19-52(108)36(3)54(110)28-55(111)37(4)59-29-58(114)88(124)96(129,146-59)33-61(34)139-95-87(145-93-79(122)78(121)76(119)45(12)135-93)86(142-63-30-56(112)68(100)42(9)132-63)83(47(14)137-95)144-94-80(123)85(77(120)46(13)136-94)141-64-31-57(113)75(118)44(11)134-64/h16,21,24-25,34-50,52-61,63-65,68,70,73-88,93-95,105-114,116-124,129H,17-20,22-23,26-33,100-101H2,1-15H3,(H,102,125)(H,126,127)/b21-16-/t34-,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,52-,53+,54-,55+,56+,57+,58-,59-,60+,61+,63-,64+,65+,68+,70-,73-,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84-,85-,86-,87-,88+,93-,94-,95-,96-/m0/s1 3D Structure for NP0069732 (Colubricidin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C96H154Cl3N5O42 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2156.6300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2153.91340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-amino-4-({[(2R,3S,4R,6R)-6-{[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,19E,22S,24R,26S,29S,30R,32S,33R,34S)-30-{[(2R,3S,4S,5R,6R)-4-{[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.0^{12,14}]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy}-2-methyl-3-(3,4,5-trichloro-1-methyl-1H-pyrrole-2-amido)oxan-4-yl]oxy}carbonyl)-1-oxo-1lambda5-pyridine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-amino-4-({[(2R,3S,4R,6R)-6-{[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,19E,22S,24R,26S,29S,30R,32S,33R,34S)-30-{[(2R,3S,4S,5R,6R)-4-{[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.0^{12,14}]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy}-2-methyl-3-(3,4,5-trichloro-1-methylpyrrole-2-amido)oxan-4-yl]oxy}carbonyl)-1-oxo-1lambda5-pyridine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](O[C@H]1C[C@@H](OC(=O)C2=C(N)C(C(O)=O)=N(=O)C=C2)[C@@H](NC(=O)C2=C(Cl)C(Cl)=C(Cl)N2C)[C@@H](C)O1)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1OC(=O)\C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@H](C)[C@@H](C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CCC[C@@H](O)[C@@H]2O[C@@H]2[C@H]1C)O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O[C@@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@H]2O)[C@H](O[C@H]2C[C@@H](O)[C@H](N)[C@@H](C)O2)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C96H154Cl3N5O42/c1-34-22-23-49(106)27-50(107)26-48(105)18-16-21-62(115)140-81(39(6)74(117)38(5)73(116)35(2)41(8)131-65-32-60(138-92(128)51-24-25-104(130)72(69(51)101)91(126)127)70(43(10)133-65)102-90(125)71-66(97)67(98)89(99)103(71)15)40(7)82-84(143-82)53(109)20-17-19-52(108)36(3)54(110)28-55(111)37(4)59-29-58(114)88(124)96(129,146-59)33-61(34)139-95-87(145-93-79(122)78(121)76(119)45(12)135-93)86(142-63-30-56(112)68(100)42(9)132-63)83(47(14)137-95)144-94-80(123)85(77(120)46(13)136-94)141-64-31-57(113)75(118)44(11)134-64/h16,21,24-25,34-50,52-61,63-65,68,70,73-88,93-95,105-114,116-124,129H,17-20,22-23,26-33,100-101H2,1-15H3,(H,102,125)(H,126,127)/b21-16-/t34-,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,52-,53+,54-,55+,56+,57+,58-,59-,60+,61+,63-,64+,65+,68+,70-,73-,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84-,85-,86-,87-,88+,93-,94-,95-,96-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IHYJOPDXBQFMAW-FNANHIIXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
