Showing NP-Card for Scytovirin (NP0004545)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:00:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004545 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Scytovirin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (4S)-4-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S,3R)-2-({[(2S)-1-(2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-3-(C-hydroxycarbonimidoyl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Scytovirin is found in Scytonema varium. Scytovirin was first documented in 2003 (PMID: 12614152). Based on a literature review very few articles have been published on (4S)-4-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S,3R)-2-({[(2S)-1-(2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-3-(C-hydroxycarbonimidoyl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004545 (Scytovirin)
Mrv1652307012117533D
201205 0 0 0 0 999 V2000
-9.3765 1.1483 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1014 -0.0975 -1.2796 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.7292 -0.4393 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5928 -1.5783 -1.7032 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4004 -3.0040 -1.2477 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2244 -3.5913 -1.9907 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5255 -3.6480 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8007 -1.0639 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.1613 1.5179 1.7828 C 0 0 1 0 0 0 0 0 0 0 0 0
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-17.1394 1.4878 -0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.4347 1.5140 -2.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.9227 1.3681 -2.3222 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.3748 2.0374 -1.0470 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.0350 2.4937 -0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.3009 2.5892 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6524 1.6370 1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.1501 3.8719 1.6775 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.4026 4.0612 3.0814 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.0958 5.4813 3.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2216 -1.9604 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -3.1366 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4124 0.0174 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8744 0.3538 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5030 1.8505 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3627 1.0598 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 2.9493 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
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34138 1 0 0 0 0
37139 1 1 0 0 0
38140 1 0 0 0 0
38141 1 0 0 0 0
39142 1 0 0 0 0
40143 1 0 0 0 0
43144 1 6 0 0 0
44145 1 0 0 0 0
44146 1 0 0 0 0
46147 1 0 0 0 0
47148 1 0 0 0 0
49149 1 0 0 0 0
50150 1 0 0 0 0
51151 1 0 0 0 0
52152 1 0 0 0 0
55153 1 6 0 0 0
56154 1 0 0 0 0
59155 1 1 0 0 0
60156 1 0 0 0 0
60157 1 0 0 0 0
61158 1 0 0 0 0
61159 1 0 0 0 0
62160 1 0 0 0 0
62161 1 0 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
67164 1 0 0 0 0
70165 1 6 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
72168 1 0 0 0 0
73169 1 0 0 0 0
76170 1 0 0 0 0
76171 1 0 0 0 0
77172 1 0 0 0 0
77173 1 0 0 0 0
78174 1 6 0 0 0
79175 1 0 0 0 0
79176 1 0 0 0 0
79177 1 0 0 0 0
80178 1 0 0 0 0
83179 1 0 0 0 0
84180 1 6 0 0 0
85181 1 0 0 0 0
85182 1 0 0 0 0
87183 1 0 0 0 0
87184 1 0 0 0 0
91185 1 0 0 0 0
92186 1 1 0 0 0
93187 1 0 0 0 0
93188 1 0 0 0 0
95189 1 0 0 0 0
95190 1 0 0 0 0
100191 1 0 0 0 0
100192 1 0 0 0 0
101193 1 0 0 0 0
101194 1 0 0 0 0
102195 1 0 0 0 0
102196 1 0 0 0 0
103197 1 6 0 0 0
106198 1 0 0 0 0
107199 1 0 0 0 0
107200 1 0 0 0 0
110201 1 0 0 0 0
M END
3D MOL for NP0004545 (Scytovirin)
RDKit 3D
201205 0 0 0 0 0 0 0 0999 V2000
-9.3765 1.1483 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1014 -0.0975 -1.2796 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9887 -0.7813 -1.8746 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7777 -0.9130 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7292 -0.4393 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5928 -1.5783 -1.7032 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4004 -3.0040 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 -3.5913 -1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5255 -3.6480 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7198 -3.8949 -3.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5641 -3.4405 -4.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4194 -0.7871 -1.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -1.0586 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -2.1094 0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3234 -0.0784 -0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4912 1.2346 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7401 1.8694 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 3.0595 -0.7366 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 1.3084 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 -0.7122 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -0.7019 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0794 -0.0146 1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 -1.5043 0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4105 -2.6343 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 -3.5416 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -3.6465 2.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 -4.6025 2.5463 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 -5.1498 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9333 -6.1375 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5914 -6.5065 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 -5.8384 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 -4.8363 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 -4.4829 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3998 -0.6157 0.6393 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 -0.7364 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2717 -1.5629 -1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6493 0.0573 -0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5424 1.2878 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1514 2.2652 -0.4981 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7410 -0.8043 -0.7818 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8007 -1.0639 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8200 -0.5813 1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9650 -1.9388 -0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5296 -3.3303 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4671 -4.3527 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2861 -5.0312 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1121 -6.0218 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1543 -6.3639 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0043 -7.3690 -2.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3304 -5.6748 -2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5023 -4.6905 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9851 -1.7128 0.7049 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5690 -0.4161 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1495 0.3813 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5743 0.1378 1.6075 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7275 1.5639 1.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9687 2.1633 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9302 1.4049 0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9365 3.6279 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2586 3.8746 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3610 3.5494 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6304 3.6737 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2573 4.1850 0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9242 5.0322 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2504 5.3910 2.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2473 5.6297 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1012 5.2371 0.2364 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5926 3.8808 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2117 3.0897 1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4961 3.4538 -0.9002 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8761 2.7696 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2615 1.5810 -1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4324 2.5113 -0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8152 2.8347 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2000 3.9217 -0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7735 1.8642 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1105 2.4065 0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2309 -0.0623 3.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3538 0.4135 3.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0732 0.5696 3.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3298 -0.9738 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4306 -1.7308 -2.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2432 -0.8835 -0.2493 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4384 -1.6248 -0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5292 -2.6190 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4128 -2.0843 2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4908 -2.9531 3.4209 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2443 -0.8756 2.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5235 -0.5747 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3518 0.3912 -0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5798 -0.6693 0.8516 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.6026 0.3737 0.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1613 1.5179 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9884 2.2164 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6581 2.0708 1.6460 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2335 3.0368 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1848 0.6109 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6910 -0.1976 -1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1394 1.4878 -0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.4347 1.5140 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9227 1.3681 -2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3748 2.0374 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0350 2.4937 -0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.3009 2.5892 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6524 1.6370 1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.1501 3.8719 1.6775 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.4026 4.0612 3.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0958 5.4813 3.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6469 6.2820 2.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.2964 5.9324 4.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4014 1.4972 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7102 1.9652 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1399 0.9046 -3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8863 0.2496 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0496 -1.1936 -2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5900 -1.5304 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3385 -3.6023 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2251 -3.1233 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 -2.9990 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9993 -4.6278 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -4.1902 -4.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3662 0.1732 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 0.1204 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5745 1.1511 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 1.9184 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 3.2932 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 3.6930 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8598 -1.2841 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 -1.9604 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -3.1366 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -2.1425 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4021 -3.0516 3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 -4.9563 3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7528 -6.6684 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1081 -7.2937 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -6.0908 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 -4.3336 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 0.0174 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8744 0.3538 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5030 1.8505 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3627 1.0598 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 2.9493 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6664 -1.1548 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2920 -1.4730 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1909 -3.6727 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5672 -3.4167 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2708 -4.7884 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7489 -6.5563 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9702 -7.1351 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3712 -5.9526 -3.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8755 -4.1635 -2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2163 -2.4642 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5553 -0.3135 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8857 2.1559 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3306 4.1550 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4426 3.1615 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0120 4.9341 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2611 2.5265 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4125 4.3379 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3569 4.3464 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0263 2.6171 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7704 5.3110 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2104 6.7574 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4015 5.8917 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0693 4.3479 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6827 2.5702 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1167 3.3770 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6799 1.2953 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1199 1.6265 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4903 1.6512 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7423 0.9073 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7510 1.5668 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2494 2.9227 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1787 -1.1789 3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3368 1.5368 4.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2146 -0.0483 4.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3398 0.1568 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 -0.0513 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0249 -0.1910 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6314 -2.1692 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8088 -3.4573 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5595 -3.0740 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8602 -3.8198 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0545 -2.8719 4.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6814 -1.4987 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4659 -0.1137 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9167 2.2814 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8915 1.1395 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3532 1.8902 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8985 2.1537 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1249 2.5341 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9191 0.6951 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1799 0.2633 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4331 1.7776 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.8399 1.2594 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.0398 2.8889 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8257 3.5009 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8416 4.6675 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7542 3.4208 3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.5104 3.9162 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0623 6.9054 4.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
6 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
23 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
48 50 1 0
50 51 2 0
43 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
55 78 1 0
78 79 1 0
78 80 1 0
2 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 2 0
84 89 1 0
89 90 2 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
94 96 2 0
92 97 1 0
97 98 2 0
97 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 2 0
104106 1 0
106107 1 0
107108 1 0
108109 2 0
108110 1 0
33 25 1 0
51 45 1 0
63 59 1 0
103 99 1 0
33 28 1 0
1111 1 0
1112 1 0
1113 1 0
2114 1 1
3115 1 0
6116 1 6
7117 1 0
7118 1 0
8119 1 0
8120 1 0
11121 1 0
12122 1 0
15123 1 1
16124 1 0
16125 1 0
18126 1 0
18127 1 0
20128 1 0
23129 1 6
24130 1 0
24131 1 0
26132 1 0
27133 1 0
29134 1 0
30135 1 0
31136 1 0
32137 1 0
34138 1 0
37139 1 1
38140 1 0
38141 1 0
39142 1 0
40143 1 0
43144 1 6
44145 1 0
44146 1 0
46147 1 0
47148 1 0
49149 1 0
50150 1 0
51151 1 0
52152 1 0
55153 1 6
56154 1 0
59155 1 1
60156 1 0
60157 1 0
61158 1 0
61159 1 0
62160 1 0
62161 1 0
66162 1 0
66163 1 0
67164 1 0
70165 1 6
71166 1 0
71167 1 0
72168 1 0
73169 1 0
76170 1 0
76171 1 0
77172 1 0
77173 1 0
78174 1 6
79175 1 0
79176 1 0
79177 1 0
80178 1 0
83179 1 0
84180 1 6
85181 1 0
85182 1 0
87183 1 0
87184 1 0
91185 1 0
92186 1 1
93187 1 0
93188 1 0
95189 1 0
95190 1 0
100191 1 0
100192 1 0
101193 1 0
101194 1 0
102195 1 0
102196 1 0
103197 1 6
106198 1 0
107199 1 0
107200 1 0
110201 1 0
M END
3D SDF for NP0004545 (Scytovirin)
Mrv1652307012117533D
201205 0 0 0 0 999 V2000
-9.3765 1.1483 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1014 -0.0975 -1.2796 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9887 -0.7813 -1.8746 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7777 -0.9130 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7292 -0.4393 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5928 -1.5783 -1.7032 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4004 -3.0040 -1.2477 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2244 -3.5913 -1.9907 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5255 -3.6480 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7198 -3.8949 -3.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5641 -3.4405 -4.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4194 -0.7871 -1.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -1.0586 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -2.1094 0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3234 -0.0784 -0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4912 1.2346 -0.7395 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7401 1.8694 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 3.0595 -0.7366 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 1.3084 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.1787 -1.1789 3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
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110201 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004545
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])S[H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C66H91N19O24S/c1-30(55(98)77-40(21-47(68)89)61(104)81-42(23-49(70)91)66(109)85-18-6-9-45(85)63(106)73-27-53(96)97)74-57(100)37(15-16-52(94)95)76-60(103)41(22-48(69)90)79-59(102)39(20-33-25-71-36-8-4-3-7-35(33)36)78-62(105)44(29-110)82-58(101)38(19-32-11-13-34(88)14-12-32)80-65(108)54(31(2)87)83-64(107)46-10-5-17-84(46)51(93)26-72-56(99)43(28-86)75-50(92)24-67/h3-4,7-8,11-14,25,30-31,37-46,54,71,86-88,110H,5-6,9-10,15-24,26-29,67H2,1-2H3,(H2,68,89)(H2,69,90)(H2,70,91)(H,72,99)(H,73,106)(H,74,100)(H,75,92)(H,76,103)(H,77,98)(H,78,105)(H,79,102)(H,80,108)(H,81,104)(H,82,101)(H,83,107)(H,94,95)(H,96,97)/t30-,31+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,54-/m0/s1
> <INCHI_KEY>
CYCBEOBJNJNJLP-UFTHWJGPSA-N
> <FORMULA>
C66H91N19O24S
> <MOLECULAR_WEIGHT>
1566.62
> <EXACT_MASS>
1565.62050606
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
201
> <JCHEM_AVERAGE_POLARIZABILITY>
157.35191527491597
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-{2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]acetyl}pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(2S)-3-carbamoyl-1-[(2S)-2-[(carboxymethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-1.63
> <JCHEM_LOGP>
-15.142481512607702
> <ALOGPS_LOGS>
-4.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.8294795718052352
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.221440310150907
> <JCHEM_PKA_STRONGEST_BASIC>
7.826014488957597
> <JCHEM_POLAR_SURFACE_AREA>
696.19
> <JCHEM_REFRACTIVITY>
376.45850000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.12e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-{2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]acetyl}pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(2S)-3-carbamoyl-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004545 (Scytovirin)
RDKit 3D
201205 0 0 0 0 0 0 0 0999 V2000
-9.3765 1.1483 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1014 -0.0975 -1.2796 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9887 -0.7813 -1.8746 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7777 -0.9130 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7292 -0.4393 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5928 -1.5783 -1.7032 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4004 -3.0040 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 -3.5913 -1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5255 -3.6480 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7198 -3.8949 -3.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5641 -3.4405 -4.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4194 -0.7871 -1.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -1.0586 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -2.1094 0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3234 -0.0784 -0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4912 1.2346 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7401 1.8694 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 3.0595 -0.7366 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 1.3084 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 -0.7122 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -0.7019 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0794 -0.0146 1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 -1.5043 0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4105 -2.6343 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 -3.5416 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -3.6465 2.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 -4.6025 2.5463 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 -5.1498 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9333 -6.1375 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5914 -6.5065 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 -5.8384 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 -4.8363 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 -4.4829 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3998 -0.6157 0.6393 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 -0.7364 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2717 -1.5629 -1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6493 0.0573 -0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5424 1.2878 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1514 2.2652 -0.4981 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7410 -0.8043 -0.7818 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8007 -1.0639 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8200 -0.5813 1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9650 -1.9388 -0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5296 -3.3303 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4671 -4.3527 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2861 -5.0312 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1121 -6.0218 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1543 -6.3639 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0043 -7.3690 -2.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3304 -5.6748 -2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5023 -4.6905 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9851 -1.7128 0.7049 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5690 -0.4161 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1495 0.3813 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5743 0.1378 1.6075 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7275 1.5639 1.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9687 2.1633 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9302 1.4049 0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9365 3.6279 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2586 3.8746 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3610 3.5494 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6304 3.6737 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2573 4.1850 0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9242 5.0322 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2504 5.3910 2.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2473 5.6297 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1012 5.2371 0.2364 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5926 3.8808 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2117 3.0897 1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4961 3.4538 -0.9002 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8761 2.7696 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2615 1.5810 -1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4324 2.5113 -0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8152 2.8347 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2000 3.9217 -0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7735 1.8642 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1105 2.4065 0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2309 -0.0623 3.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3538 0.4135 3.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0732 0.5696 3.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3298 -0.9738 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4306 -1.7308 -2.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2432 -0.8835 -0.2493 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4384 -1.6248 -0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5292 -2.6190 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4128 -2.0843 2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4908 -2.9531 3.4209 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2443 -0.8756 2.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5235 -0.5747 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3518 0.3912 -0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5798 -0.6693 0.8516 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.6026 0.3737 0.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1613 1.5179 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9884 2.2164 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6581 2.0708 1.6460 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2335 3.0368 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1848 0.6109 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6910 -0.1976 -1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1394 1.4878 -0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.4347 1.5140 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9227 1.3681 -2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3748 2.0374 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0350 2.4937 -0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.3009 2.5892 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6524 1.6370 1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.1501 3.8719 1.6775 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.4026 4.0612 3.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0958 5.4813 3.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6469 6.2820 2.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.2964 5.9324 4.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4014 1.4972 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7102 1.9652 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1399 0.9046 -3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8863 0.2496 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0496 -1.1936 -2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5900 -1.5304 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3385 -3.6023 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2251 -3.1233 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 -2.9990 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9993 -4.6278 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -4.1902 -4.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3662 0.1732 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 0.1204 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5745 1.1511 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 1.9184 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 3.2932 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 3.6930 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8598 -1.2841 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 -1.9604 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -3.1366 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -2.1425 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4021 -3.0516 3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 -4.9563 3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7528 -6.6684 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1081 -7.2937 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -6.0908 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 -4.3336 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 0.0174 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8744 0.3538 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5030 1.8505 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3627 1.0598 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 2.9493 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6664 -1.1548 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2920 -1.4730 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1909 -3.6727 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5672 -3.4167 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2708 -4.7884 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7489 -6.5563 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9702 -7.1351 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3712 -5.9526 -3.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8755 -4.1635 -2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2163 -2.4642 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5553 -0.3135 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8857 2.1559 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3306 4.1550 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4426 3.1615 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0120 4.9341 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2611 2.5265 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4125 4.3379 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3569 4.3464 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0263 2.6171 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7704 5.3110 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2104 6.7574 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4015 5.8917 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0693 4.3479 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6827 2.5702 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1167 3.3770 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6799 1.2953 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1199 1.6265 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4903 1.6512 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7423 0.9073 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7510 1.5668 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2494 2.9227 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1787 -1.1789 3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3368 1.5368 4.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2146 -0.0483 4.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3398 0.1568 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 -0.0513 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0249 -0.1910 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6314 -2.1692 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8088 -3.4573 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5595 -3.0740 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8602 -3.8198 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0545 -2.8719 4.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6814 -1.4987 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4659 -0.1137 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9167 2.2814 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.3532 1.8902 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8985 2.1537 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
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-19.5104 3.9162 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0623 6.9054 4.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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6 7 1 0
7 8 1 0
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9 11 1 0
6 12 1 0
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35 37 1 0
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100101 1 0
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106198 1 0
107199 1 0
107200 1 0
110201 1 0
M END
PDB for NP0004545 (Scytovirin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -9.377 1.148 -2.143 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.101 -0.098 -1.280 0.00 0.00 C+0 HETATM 3 N UNK 0 -7.989 -0.781 -1.875 0.00 0.00 N+0 HETATM 4 C UNK 0 -6.778 -0.913 -1.136 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.729 -0.439 0.026 0.00 0.00 O+0 HETATM 6 C UNK 0 -5.593 -1.578 -1.703 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.400 -3.004 -1.248 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.224 -3.591 -1.991 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.526 -3.648 -3.466 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.720 -3.895 -3.806 0.00 0.00 O+0 HETATM 11 O UNK 0 -3.564 -3.441 -4.426 0.00 0.00 O+0 HETATM 12 N UNK 0 -4.419 -0.787 -1.250 0.00 0.00 N+0 HETATM 13 C UNK 0 -3.434 -1.059 -0.355 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.322 -2.109 0.320 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.323 -0.078 -0.080 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.491 1.235 -0.740 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.740 1.869 -0.223 0.00 0.00 C+0 HETATM 18 N UNK 0 -4.298 3.059 -0.737 0.00 0.00 N+0 HETATM 19 O UNK 0 -4.355 1.308 0.749 0.00 0.00 O+0 HETATM 20 N UNK 0 -1.052 -0.712 -0.145 0.00 0.00 N+0 HETATM 21 C UNK 0 0.016 -0.702 0.773 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.079 -0.015 1.831 0.00 0.00 O+0 HETATM 23 C UNK 0 1.227 -1.504 0.459 0.00 0.00 C+0 HETATM 24 C UNK 0 1.411 -2.634 1.488 0.00 0.00 C+0 HETATM 25 C UNK 0 0.289 -3.542 1.597 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.518 -3.647 2.758 0.00 0.00 C+0 HETATM 27 N UNK 0 -1.407 -4.603 2.546 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.267 -5.150 1.346 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.933 -6.138 0.663 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.591 -6.506 -0.615 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.524 -5.838 -1.216 0.00 0.00 C+0 HETATM 32 C UNK 0 0.158 -4.836 -0.532 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.195 -4.483 0.732 0.00 0.00 C+0 HETATM 34 N UNK 0 2.400 -0.616 0.639 0.00 0.00 N+0 HETATM 35 C UNK 0 3.410 -0.736 -0.331 0.00 0.00 C+0 HETATM 36 O UNK 0 3.272 -1.563 -1.287 0.00 0.00 O+0 HETATM 37 C UNK 0 4.649 0.057 -0.290 0.00 0.00 C+0 HETATM 38 C UNK 0 4.542 1.288 -1.163 0.00 0.00 C+0 HETATM 39 S UNK 0 3.151 2.265 -0.498 0.00 0.00 S+0 HETATM 40 N UNK 0 5.741 -0.804 -0.782 0.00 0.00 N+0 HETATM 41 C UNK 0 6.801 -1.064 0.100 0.00 0.00 C+0 HETATM 42 O UNK 0 6.820 -0.581 1.252 0.00 0.00 O+0 HETATM 43 C UNK 0 7.965 -1.939 -0.338 0.00 0.00 C+0 HETATM 44 C UNK 0 7.530 -3.330 -0.429 0.00 0.00 C+0 HETATM 45 C UNK 0 8.467 -4.353 -0.866 0.00 0.00 C+0 HETATM 46 C UNK 0 9.286 -5.031 0.018 0.00 0.00 C+0 HETATM 47 C UNK 0 10.112 -6.022 -0.469 0.00 0.00 C+0 HETATM 48 C UNK 0 10.154 -6.364 -1.819 0.00 0.00 C+0 HETATM 49 O UNK 0 11.004 -7.369 -2.244 0.00 0.00 O+0 HETATM 50 C UNK 0 9.330 -5.675 -2.693 0.00 0.00 C+0 HETATM 51 C UNK 0 8.502 -4.691 -2.231 0.00 0.00 C+0 HETATM 52 N UNK 0 8.985 -1.713 0.705 0.00 0.00 N+0 HETATM 53 C UNK 0 9.569 -0.416 0.708 0.00 0.00 C+0 HETATM 54 O UNK 0 9.149 0.381 -0.202 0.00 0.00 O+0 HETATM 55 C UNK 0 10.574 0.138 1.607 0.00 0.00 C+0 HETATM 56 N UNK 0 10.727 1.564 1.351 0.00 0.00 N+0 HETATM 57 C UNK 0 11.969 2.163 0.967 0.00 0.00 C+0 HETATM 58 O UNK 0 12.930 1.405 0.875 0.00 0.00 O+0 HETATM 59 C UNK 0 11.937 3.628 0.716 0.00 0.00 C+0 HETATM 60 C UNK 0 11.259 3.875 -0.656 0.00 0.00 C+0 HETATM 61 C UNK 0 12.361 3.549 -1.634 0.00 0.00 C+0 HETATM 62 C UNK 0 13.630 3.674 -0.823 0.00 0.00 C+0 HETATM 63 N UNK 0 13.257 4.185 0.448 0.00 0.00 N+0 HETATM 64 C UNK 0 13.924 5.032 1.335 0.00 0.00 C+0 HETATM 65 O UNK 0 13.250 5.391 2.428 0.00 0.00 O+0 HETATM 66 C UNK 0 15.247 5.630 1.298 0.00 0.00 C+0 HETATM 67 N UNK 0 16.101 5.237 0.236 0.00 0.00 N+0 HETATM 68 C UNK 0 16.593 3.881 0.160 0.00 0.00 C+0 HETATM 69 O UNK 0 16.212 3.090 1.053 0.00 0.00 O+0 HETATM 70 C UNK 0 17.496 3.454 -0.900 0.00 0.00 C+0 HETATM 71 C UNK 0 16.876 2.770 -2.074 0.00 0.00 C+0 HETATM 72 O UNK 0 16.262 1.581 -1.703 0.00 0.00 O+0 HETATM 73 N UNK 0 18.432 2.511 -0.338 0.00 0.00 N+0 HETATM 74 C UNK 0 19.815 2.835 -0.355 0.00 0.00 C+0 HETATM 75 O UNK 0 20.200 3.922 -0.836 0.00 0.00 O+0 HETATM 76 C UNK 0 20.773 1.864 0.205 0.00 0.00 C+0 HETATM 77 N UNK 0 22.110 2.406 0.082 0.00 0.00 N+0 HETATM 78 C UNK 0 10.231 -0.062 3.059 0.00 0.00 C+0 HETATM 79 C UNK 0 11.354 0.414 3.952 0.00 0.00 C+0 HETATM 80 O UNK 0 9.073 0.570 3.465 0.00 0.00 O+0 HETATM 81 C UNK 0 -10.330 -0.974 -1.305 0.00 0.00 C+0 HETATM 82 O UNK 0 -10.431 -1.731 -2.304 0.00 0.00 O+0 HETATM 83 N UNK 0 -11.243 -0.884 -0.249 0.00 0.00 N+0 HETATM 84 C UNK 0 -12.438 -1.625 -0.139 0.00 0.00 C+0 HETATM 85 C UNK 0 -12.529 -2.619 0.960 0.00 0.00 C+0 HETATM 86 C UNK 0 -12.413 -2.084 2.322 0.00 0.00 C+0 HETATM 87 N UNK 0 -12.491 -2.953 3.421 0.00 0.00 N+0 HETATM 88 O UNK 0 -12.244 -0.876 2.512 0.00 0.00 O+0 HETATM 89 C UNK 0 -13.524 -0.575 -0.020 0.00 0.00 C+0 HETATM 90 O UNK 0 -13.352 0.391 -0.796 0.00 0.00 O+0 HETATM 91 N UNK 0 -14.580 -0.669 0.852 0.00 0.00 N+0 HETATM 92 C UNK 0 -15.603 0.374 0.957 0.00 0.00 C+0 HETATM 93 C UNK 0 -15.161 1.518 1.783 0.00 0.00 C+0 HETATM 94 C UNK 0 -13.988 2.216 1.228 0.00 0.00 C+0 HETATM 95 N UNK 0 -12.658 2.071 1.646 0.00 0.00 N+0 HETATM 96 O UNK 0 -14.233 3.037 0.273 0.00 0.00 O+0 HETATM 97 C UNK 0 -16.185 0.611 -0.359 0.00 0.00 C+0 HETATM 98 O UNK 0 -15.691 -0.198 -1.300 0.00 0.00 O+0 HETATM 99 N UNK 0 -17.139 1.488 -0.855 0.00 0.00 N+0 HETATM 100 C UNK 0 -17.435 1.514 -2.347 0.00 0.00 C+0 HETATM 101 C UNK 0 -18.923 1.368 -2.322 0.00 0.00 C+0 HETATM 102 C UNK 0 -19.375 2.037 -1.047 0.00 0.00 C+0 HETATM 103 C UNK 0 -18.035 2.494 -0.381 0.00 0.00 C+0 HETATM 104 C UNK 0 -18.301 2.589 1.042 0.00 0.00 C+0 HETATM 105 O UNK 0 -18.652 1.637 1.791 0.00 0.00 O+0 HETATM 106 N UNK 0 -18.150 3.872 1.678 0.00 0.00 N+0 HETATM 107 C UNK 0 -18.403 4.061 3.081 0.00 0.00 C+0 HETATM 108 C UNK 0 -18.096 5.481 3.462 0.00 0.00 C+0 HETATM 109 O UNK 0 -17.647 6.282 2.601 0.00 0.00 O+0 HETATM 110 O UNK 0 -18.296 5.932 4.749 0.00 0.00 O+0 HETATM 111 H UNK 0 -10.401 1.497 -2.031 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.710 1.965 -1.757 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.140 0.905 -3.176 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.886 0.250 -0.262 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.050 -1.194 -2.849 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.590 -1.530 -2.802 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.338 -3.602 -1.455 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.225 -3.123 -0.177 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.318 -2.999 -1.932 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.999 -4.628 -1.613 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.206 -4.190 -4.999 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.366 0.173 -1.778 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.461 0.120 1.057 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.575 1.151 -1.841 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.610 1.918 -0.554 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.155 3.293 -1.732 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.842 3.693 -0.129 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.860 -1.284 -1.042 0.00 0.00 H+0 HETATM 129 H UNK 0 1.222 -1.960 -0.507 0.00 0.00 H+0 HETATM 130 H UNK 0 2.364 -3.137 1.167 0.00 0.00 H+0 HETATM 131 H UNK 0 1.625 -2.143 2.472 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.402 -3.052 3.639 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.183 -4.956 3.202 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.753 -6.668 1.116 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.108 -7.294 -1.169 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.204 -6.091 -2.196 0.00 0.00 H+0 HETATM 137 H UNK 0 0.975 -4.334 -1.023 0.00 0.00 H+0 HETATM 138 H UNK 0 2.412 0.017 1.421 0.00 0.00 H+0 HETATM 139 H UNK 0 4.874 0.354 0.723 0.00 0.00 H+0 HETATM 140 H UNK 0 5.503 1.851 -1.076 0.00 0.00 H+0 HETATM 141 H UNK 0 4.363 1.060 -2.218 0.00 0.00 H+0 HETATM 142 H UNK 0 2.580 2.949 -1.576 0.00 0.00 H+0 HETATM 143 H UNK 0 5.666 -1.155 -1.757 0.00 0.00 H+0 HETATM 144 H UNK 0 8.292 -1.473 -1.261 0.00 0.00 H+0 HETATM 145 H UNK 0 7.191 -3.673 0.619 0.00 0.00 H+0 HETATM 146 H UNK 0 6.567 -3.417 -1.024 0.00 0.00 H+0 HETATM 147 H UNK 0 9.271 -4.788 1.099 0.00 0.00 H+0 HETATM 148 H UNK 0 10.749 -6.556 0.229 0.00 0.00 H+0 HETATM 149 H UNK 0 11.970 -7.135 -2.505 0.00 0.00 H+0 HETATM 150 H UNK 0 9.371 -5.953 -3.736 0.00 0.00 H+0 HETATM 151 H UNK 0 7.875 -4.163 -2.937 0.00 0.00 H+0 HETATM 152 H UNK 0 9.216 -2.464 1.356 0.00 0.00 H+0 HETATM 153 H UNK 0 11.555 -0.314 1.395 0.00 0.00 H+0 HETATM 154 H UNK 0 9.886 2.156 1.453 0.00 0.00 H+0 HETATM 155 H UNK 0 11.331 4.155 1.436 0.00 0.00 H+0 HETATM 156 H UNK 0 10.443 3.162 -0.822 0.00 0.00 H+0 HETATM 157 H UNK 0 11.012 4.934 -0.776 0.00 0.00 H+0 HETATM 158 H UNK 0 12.261 2.527 -2.072 0.00 0.00 H+0 HETATM 159 H UNK 0 12.412 4.338 -2.437 0.00 0.00 H+0 HETATM 160 H UNK 0 14.357 4.346 -1.362 0.00 0.00 H+0 HETATM 161 H UNK 0 14.026 2.617 -0.734 0.00 0.00 H+0 HETATM 162 H UNK 0 15.770 5.311 2.260 0.00 0.00 H+0 HETATM 163 H UNK 0 15.210 6.757 1.278 0.00 0.00 H+0 HETATM 164 H UNK 0 16.401 5.892 -0.500 0.00 0.00 H+0 HETATM 165 H UNK 0 18.069 4.348 -1.333 0.00 0.00 H+0 HETATM 166 H UNK 0 17.683 2.570 -2.799 0.00 0.00 H+0 HETATM 167 H UNK 0 16.117 3.377 -2.610 0.00 0.00 H+0 HETATM 168 H UNK 0 15.680 1.295 -2.426 0.00 0.00 H+0 HETATM 169 H UNK 0 18.120 1.627 0.078 0.00 0.00 H+0 HETATM 170 H UNK 0 20.490 1.651 1.232 0.00 0.00 H+0 HETATM 171 H UNK 0 20.742 0.907 -0.370 0.00 0.00 H+0 HETATM 172 H UNK 0 22.751 1.567 0.076 0.00 0.00 H+0 HETATM 173 H UNK 0 22.249 2.923 -0.808 0.00 0.00 H+0 HETATM 174 H UNK 0 10.179 -1.179 3.204 0.00 0.00 H+0 HETATM 175 H UNK 0 11.337 1.537 4.093 0.00 0.00 H+0 HETATM 176 H UNK 0 11.215 -0.048 4.976 0.00 0.00 H+0 HETATM 177 H UNK 0 12.340 0.157 3.539 0.00 0.00 H+0 HETATM 178 H UNK 0 8.297 -0.051 3.474 0.00 0.00 H+0 HETATM 179 H UNK 0 -11.025 -0.191 0.528 0.00 0.00 H+0 HETATM 180 H UNK 0 -12.631 -2.169 -1.091 0.00 0.00 H+0 HETATM 181 H UNK 0 -11.809 -3.457 0.880 0.00 0.00 H+0 HETATM 182 H UNK 0 -13.559 -3.074 0.889 0.00 0.00 H+0 HETATM 183 H UNK 0 -11.860 -3.820 3.355 0.00 0.00 H+0 HETATM 184 H UNK 0 -13.055 -2.872 4.257 0.00 0.00 H+0 HETATM 185 H UNK 0 -14.681 -1.499 1.476 0.00 0.00 H+0 HETATM 186 H UNK 0 -16.466 -0.114 1.573 0.00 0.00 H+0 HETATM 187 H UNK 0 -15.917 2.281 2.002 0.00 0.00 H+0 HETATM 188 H UNK 0 -14.892 1.139 2.842 0.00 0.00 H+0 HETATM 189 H UNK 0 -12.353 1.890 2.623 0.00 0.00 H+0 HETATM 190 H UNK 0 -11.899 2.154 0.955 0.00 0.00 H+0 HETATM 191 H UNK 0 -17.125 2.534 -2.641 0.00 0.00 H+0 HETATM 192 H UNK 0 -16.919 0.695 -2.850 0.00 0.00 H+0 HETATM 193 H UNK 0 -19.180 0.263 -2.297 0.00 0.00 H+0 HETATM 194 H UNK 0 -19.433 1.778 -3.222 0.00 0.00 H+0 HETATM 195 H UNK 0 -19.840 1.259 -0.413 0.00 0.00 H+0 HETATM 196 H UNK 0 -20.040 2.889 -1.195 0.00 0.00 H+0 HETATM 197 H UNK 0 -17.826 3.501 -0.844 0.00 0.00 H+0 HETATM 198 H UNK 0 -17.842 4.668 1.089 0.00 0.00 H+0 HETATM 199 H UNK 0 -17.754 3.421 3.670 0.00 0.00 H+0 HETATM 200 H UNK 0 -19.510 3.916 3.278 0.00 0.00 H+0 HETATM 201 H UNK 0 -18.062 6.905 4.981 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 81 114 CONECT 3 2 4 115 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 12 116 CONECT 7 6 8 117 118 CONECT 8 7 9 119 120 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 121 CONECT 12 6 13 122 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 20 123 CONECT 16 15 17 124 125 CONECT 17 16 18 19 CONECT 18 17 126 127 CONECT 19 17 CONECT 20 15 21 128 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 34 129 CONECT 24 23 25 130 131 CONECT 25 24 26 33 CONECT 26 25 27 132 CONECT 27 26 28 133 CONECT 28 27 29 33 CONECT 29 28 30 134 CONECT 30 29 31 135 CONECT 31 30 32 136 CONECT 32 31 33 137 CONECT 33 32 25 28 CONECT 34 23 35 138 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 40 139 CONECT 38 37 39 140 141 CONECT 39 38 142 CONECT 40 37 41 143 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 52 144 CONECT 44 43 45 145 146 CONECT 45 44 46 51 CONECT 46 45 47 147 CONECT 47 46 48 148 CONECT 48 47 49 50 CONECT 49 48 149 CONECT 50 48 51 150 CONECT 51 50 45 151 CONECT 52 43 53 152 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 78 153 CONECT 56 55 57 154 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 63 155 CONECT 60 59 61 156 157 CONECT 61 60 62 158 159 CONECT 62 61 63 160 161 CONECT 63 62 64 59 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 162 163 CONECT 67 66 68 164 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 73 165 CONECT 71 70 72 166 167 CONECT 72 71 168 CONECT 73 70 74 169 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 170 171 CONECT 77 76 172 173 CONECT 78 55 79 80 174 CONECT 79 78 175 176 177 CONECT 80 78 178 CONECT 81 2 82 83 CONECT 82 81 CONECT 83 81 84 179 CONECT 84 83 85 89 180 CONECT 85 84 86 181 182 CONECT 86 85 87 88 CONECT 87 86 183 184 CONECT 88 86 CONECT 89 84 90 91 CONECT 90 89 CONECT 91 89 92 185 CONECT 92 91 93 97 186 CONECT 93 92 94 187 188 CONECT 94 93 95 96 CONECT 95 94 189 190 CONECT 96 94 CONECT 97 92 98 99 CONECT 98 97 CONECT 99 97 100 103 CONECT 100 99 101 191 192 CONECT 101 100 102 193 194 CONECT 102 101 103 195 196 CONECT 103 102 104 99 197 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 198 CONECT 107 106 108 199 200 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 201 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 2 CONECT 115 3 CONECT 116 6 CONECT 117 7 CONECT 118 7 CONECT 119 8 CONECT 120 8 CONECT 121 11 CONECT 122 12 CONECT 123 15 CONECT 124 16 CONECT 125 16 CONECT 126 18 CONECT 127 18 CONECT 128 20 CONECT 129 23 CONECT 130 24 CONECT 131 24 CONECT 132 26 CONECT 133 27 CONECT 134 29 CONECT 135 30 CONECT 136 31 CONECT 137 32 CONECT 138 34 CONECT 139 37 CONECT 140 38 CONECT 141 38 CONECT 142 39 CONECT 143 40 CONECT 144 43 CONECT 145 44 CONECT 146 44 CONECT 147 46 CONECT 148 47 CONECT 149 49 CONECT 150 50 CONECT 151 51 CONECT 152 52 CONECT 153 55 CONECT 154 56 CONECT 155 59 CONECT 156 60 CONECT 157 60 CONECT 158 61 CONECT 159 61 CONECT 160 62 CONECT 161 62 CONECT 162 66 CONECT 163 66 CONECT 164 67 CONECT 165 70 CONECT 166 71 CONECT 167 71 CONECT 168 72 CONECT 169 73 CONECT 170 76 CONECT 171 76 CONECT 172 77 CONECT 173 77 CONECT 174 78 CONECT 175 79 CONECT 176 79 CONECT 177 79 CONECT 178 80 CONECT 179 83 CONECT 180 84 CONECT 181 85 CONECT 182 85 CONECT 183 87 CONECT 184 87 CONECT 185 91 CONECT 186 92 CONECT 187 93 CONECT 188 93 CONECT 189 95 CONECT 190 95 CONECT 191 100 CONECT 192 100 CONECT 193 101 CONECT 194 101 CONECT 195 102 CONECT 196 102 CONECT 197 103 CONECT 198 106 CONECT 199 107 CONECT 200 107 CONECT 201 110 MASTER 0 0 0 0 0 0 0 0 201 0 410 0 END SMILES for NP0004545 (Scytovirin)[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])S[H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0004545 (Scytovirin)InChI=1S/C66H91N19O24S/c1-30(55(98)77-40(21-47(68)89)61(104)81-42(23-49(70)91)66(109)85-18-6-9-45(85)63(106)73-27-53(96)97)74-57(100)37(15-16-52(94)95)76-60(103)41(22-48(69)90)79-59(102)39(20-33-25-71-36-8-4-3-7-35(33)36)78-62(105)44(29-110)82-58(101)38(19-32-11-13-34(88)14-12-32)80-65(108)54(31(2)87)83-64(107)46-10-5-17-84(46)51(93)26-72-56(99)43(28-86)75-50(92)24-67/h3-4,7-8,11-14,25,30-31,37-46,54,71,86-88,110H,5-6,9-10,15-24,26-29,67H2,1-2H3,(H2,68,89)(H2,69,90)(H2,70,91)(H,72,99)(H,73,106)(H,74,100)(H,75,92)(H,76,103)(H,77,98)(H,78,105)(H,79,102)(H,80,108)(H,81,104)(H,82,101)(H,83,107)(H,94,95)(H,96,97)/t30-,31+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,54-/m0/s1 3D Structure for NP0004545 (Scytovirin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H91N19O24S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1566.6200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1565.62051 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-{2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]acetyl}pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(2S)-3-carbamoyl-1-[(2S)-2-[(carboxymethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-{2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]acetyl}pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(2S)-3-carbamoyl-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H91N19O24S/c1-30(55(98)77-40(21-47(68)89)61(104)81-42(23-49(70)91)66(109)85-18-6-9-45(85)63(106)73-27-53(96)97)74-57(100)37(15-16-52(94)95)76-60(103)41(22-48(69)90)79-59(102)39(20-33-25-71-36-8-4-3-7-35(33)36)78-62(105)44(29-110)82-58(101)38(19-32-11-13-34(88)14-12-32)80-65(108)54(31(2)87)83-64(107)46-10-5-17-84(46)51(93)26-72-56(99)43(28-86)75-50(92)24-67/h3-4,7-8,11-14,25,30-31,37-46,54,71,86-88,110H,5-6,9-10,15-24,26-29,67H2,1-2H3,(H2,68,89)(H2,69,90)(H2,70,91)(H,72,99)(H,73,106)(H,74,100)(H,75,92)(H,76,103)(H,77,98)(H,78,105)(H,79,102)(H,80,108)(H,81,104)(H,82,101)(H,83,107)(H,94,95)(H,96,97)/t30-,31+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CYCBEOBJNJNJLP-UFTHWJGPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016016 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440406 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587544 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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