Showing NP-Card for Trichovirin II 6a (NP0001789)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:37:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001789 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichovirin II 6a | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichovirin II 6a is found in Trichoderma, Trichoderma atroviride F80317 and Trichoderma viride. Based on a literature review very few articles have been published on 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylpropylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylpropyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001789 (Trichovirin II 6a)
Mrv1652307012117063D
267267 0 0 0 0 999 V2000
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M END
3D MOL for NP0001789 (Trichovirin II 6a)
RDKit 3D
267267 0 0 0 0 0 0 0 0999 V2000
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19.6464 1.9974 -3.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6347 0.2841 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5043 0.8351 -4.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8760 3.1908 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2996 5.8847 -3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3434 5.5828 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2672 5.8250 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5329 6.2365 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7918 5.7129 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3651 7.3498 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5517 4.4343 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9044 3.6441 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8739 3.9876 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6380 6.8198 -2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3361 8.6421 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9832 7.2152 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5645 8.1446 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0864 -0.6293 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
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-19.4000 -0.6138 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.5423 -3.1256 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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-21.4506 3.0792 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2711 5.4920 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
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-24.5652 7.1883 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-24.3079 5.6800 1.6335 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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12 10 1 6
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33 39 1 0
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42 40 1 6
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65 63 1 6
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3 72 1 6
72 73 2 0
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99100 2 0
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102105 1 1
105106 2 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 1 0
111112 1 0
111113 2 0
108114 1 0
114115 2 0
114116 1 0
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118119 1 0
117120 1 0
120121 1 0
121122 1 0
121123 1 0
84 80 1 0
1124 1 0
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1126 1 0
2127 1 0
2128 1 0
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4131 1 0
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13136 1 0
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20146 1 6
21147 1 0
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22150 1 0
22151 1 0
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23153 1 0
27154 1 0
27155 1 0
27156 1 0
28157 1 0
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29159 1 0
29160 1 0
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30162 1 0
33163 1 1
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120260 1 0
121261 1 6
122262 1 0
122263 1 0
122264 1 0
123265 1 0
123266 1 0
123267 1 0
M END
3D SDF for NP0001789 (Trichovirin II 6a)
Mrv1652307012117063D
267267 0 0 0 0 999 V2000
-1.5284 -1.2113 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 -1.6455 -0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9964 -0.8941 0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6728 0.6029 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 -1.2377 1.6131 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 -0.8356 2.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9134 -0.1778 1.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 -1.1630 3.8052 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3907 -0.5981 4.2263 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7431 -1.0791 3.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 -1.9759 2.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0885 -0.5497 3.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1332 0.9592 3.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 -1.2514 5.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 -0.8903 2.6012 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1802 -0.3803 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7018 0.3697 3.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 -0.7853 1.1053 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9641 -0.5819 -0.0689 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5362 -0.9384 -1.4001 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4613 -0.6674 -2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8397 -2.4174 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0867 -0.0607 0.9689 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3106 -0.6550 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 -1.9066 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6276 0.0959 0.9311 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5394 1.4343 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6920 0.3189 -0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6484 -1.0451 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7012 -0.7415 1.3234 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0942 -0.5196 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6036 0.5544 1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9047 -1.6949 1.9260 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8342 -2.7610 0.8317 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6274 -3.9818 1.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1185 -4.6547 2.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8524 -5.6633 3.1013 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9857 -4.3114 2.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1970 -1.4245 2.3514 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2663 -0.6012 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1714 0.2161 1.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5159 -0.6922 2.8069 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5646 -1.7740 3.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5943 0.6481 3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7273 -0.6629 2.0462 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8590 -1.3480 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9003 -1.9392 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1761 -1.2889 0.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7978 -2.6194 -0.1590 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0973 -3.5165 0.9710 C 0 0 2 0 0 0 0 0 0 0 0 0
19.7506 -4.8174 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7906 -4.0071 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9250 -0.7380 -1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0859 0.6514 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4229 1.3069 -0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9147 1.4573 -2.6427 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9885 1.1057 -3.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0848 2.8935 -2.3001 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1628 3.8452 -2.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1878 3.4777 -3.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2623 5.2610 -2.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4318 5.5280 -1.6245 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7451 5.4189 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9634 5.1062 -3.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9416 5.6733 -1.2580 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5979 6.2866 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6068 4.3054 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8971 6.4986 -1.9646 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1412 6.9087 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0496 7.7798 -2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5322 6.5603 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2969 -1.1297 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2412 -1.5767 0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7846 -0.9560 -1.6710 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1492 -1.1966 -2.1212 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5201 -2.6127 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1537 -0.8839 -3.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0254 -0.2676 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4867 0.5113 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4230 -0.1584 -1.5427 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2605 0.8053 -0.7817 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1268 1.4421 -1.8414 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2822 0.3607 -2.8665 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3534 -0.8016 -2.4046 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1965 -1.8501 -1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0465 -2.3440 -2.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1410 -2.3080 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0949 -3.3834 -0.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8121 -4.7073 -0.5795 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5444 -5.8989 -0.1855 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4466 -6.0991 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8970 -6.2599 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4012 -2.7470 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4995 -1.7236 0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5120 -3.1219 -0.7919 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8410 -2.6403 -0.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4818 -2.9338 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7424 -3.3344 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0362 -1.1698 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3858 -0.3741 -0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9858 -0.7083 -1.9111 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3606 0.6702 -2.1330 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.2780 1.6332 -2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2429 0.6857 -3.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3251 1.0111 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0449 0.6057 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.5086 1.7431 -1.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.4166 1.9995 -0.2116 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.5071 0.9082 -0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.8888 -0.4547 -0.2420 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.9286 -1.5137 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5011 -2.8511 -0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0
-22.1272 -1.2553 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.0906 3.2927 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.7810 4.0513 -1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.1269 3.6485 0.4779 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.8709 4.9478 0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
-23.1808 4.6093 -0.2880 C 0 0 2 0 0 0 0 0 0 0 0 0
-22.9297 3.9103 -1.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.8541 5.6237 1.6246 C 0 0 2 0 0 0 0 0 0 0 0 0
-22.5486 6.9319 1.7089 C 0 0 2 0 0 0 0 0 0 0 0 0
-22.3214 7.5165 3.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.0539 6.7329 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 -1.8748 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8287 -0.1666 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 -1.3438 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1502 -2.7455 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9281 -1.6826 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7632 1.0570 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8342 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 1.1568 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7279 -1.7318 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6183 -2.2302 3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 -0.6334 4.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 0.0854 4.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 1.3474 4.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 1.2821 4.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 1.4576 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 -1.2983 5.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2025 -0.7945 5.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 -2.3119 5.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 -1.5463 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0391 -1.8839 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 0.4709 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 -1.1913 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 -0.4211 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 0.3612 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4776 -0.8272 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 -1.4163 -3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 -3.0529 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1415 -2.6619 -2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6696 -2.6521 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0295 0.9754 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0633 1.4231 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5405 1.8707 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9215 2.1430 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8889 0.9839 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7214 0.6997 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0394 -0.9001 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6154 -1.4155 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2254 -1.7498 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3963 -1.7560 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2540 -2.0715 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7849 -3.0585 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1845 -2.2973 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6719 -3.6110 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6672 -4.7271 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6729 -6.1246 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6339 -5.9980 4.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5047 -2.0697 3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5996 -1.7932 4.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8440 -1.5960 4.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3489 -2.7887 3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6247 0.6614 4.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8134 0.6033 4.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4571 1.4597 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5615 -0.1242 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8202 -0.6007 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7558 -2.4414 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1596 -3.2047 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7958 -3.1351 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1495 -5.2380 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8320 -5.4803 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7392 -4.5467 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3601 -3.2640 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9718 -4.9702 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0479 -4.3028 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6599 -1.3792 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9292 1.3439 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6464 1.9974 -3.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6347 0.2841 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5043 0.8351 -4.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8760 3.1908 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2996 5.8847 -3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3434 5.5828 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2672 5.8250 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5329 6.2365 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7918 5.7129 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3651 7.3498 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5517 4.4343 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9044 3.6441 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8739 3.9876 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6380 6.8198 -2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3361 8.6421 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9832 7.2152 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5645 8.1446 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0864 -0.6293 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9767 -3.1427 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1421 -2.7442 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 -3.2182 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7647 -1.6395 -4.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1063 -0.8498 -4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5863 0.1029 -3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6220 1.6319 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7935 0.3465 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0723 1.7459 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6328 2.3221 -2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3316 0.0111 -2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0260 0.6984 -3.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9428 -1.1809 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5017 -1.9739 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8226 -3.4265 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7470 -4.6446 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6994 -4.9532 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8855 -6.7964 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1794 -5.4509 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4003 -5.9172 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7225 -7.1509 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0928 -6.2471 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7292 -5.7679 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0772 -7.3575 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3168 -3.9025 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4815 -2.5041 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8582 -2.5425 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5589 -4.0324 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6095 -3.1288 -2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8003 -3.0476 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7473 -4.4417 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4732 -1.4014 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8332 2.0806 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4049 1.1146 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5850 2.4055 -3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8153 -0.0058 -4.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2474 1.6954 -3.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2295 0.3230 -3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7027 2.0805 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9056 1.8824 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2496 1.0167 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9747 1.1043 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1339 -0.6542 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4000 -0.6138 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.5423 -3.1256 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.1576 -3.6079 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.4506 3.0792 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2711 5.4920 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.8303 5.4420 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.7679 3.8658 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.4871 4.5685 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8044 5.6992 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.3154 4.8783 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.2035 7.7002 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.9149 8.4396 3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.6868 6.7638 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2475 7.7074 3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-24.4111 7.2024 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-24.5652 7.1883 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-24.3079 5.6800 1.6335 H 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
12 10 1 6 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
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18 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
26 24 1 6 0 0 0
26 27 1 0 0 0 0
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28 29 1 0 0 0 0
26 30 1 0 0 0 0
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31 32 2 0 0 0 0
31 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
36 37 1 0 0 0 0
36 38 2 0 0 0 0
33 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
42 40 1 6 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 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
50 52 1 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
65 63 1 6 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
3 72 1 6 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
75 78 1 1 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
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90 92 1 0 0 0 0
88 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
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99100 2 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
102105 1 1 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
111113 2 0 0 0 0
108114 1 0 0 0 0
114115 2 0 0 0 0
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117118 1 0 0 0 0
118119 1 0 0 0 0
117120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
121123 1 0 0 0 0
84 80 1 0 0 0 0
1124 1 0 0 0 0
1125 1 0 0 0 0
1126 1 0 0 0 0
2127 1 0 0 0 0
2128 1 0 0 0 0
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4130 1 0 0 0 0
4131 1 0 0 0 0
5132 1 0 0 0 0
8133 1 0 0 0 0
8134 1 0 0 0 0
9135 1 0 0 0 0
13136 1 0 0 0 0
13137 1 0 0 0 0
13138 1 0 0 0 0
14139 1 0 0 0 0
14140 1 0 0 0 0
14141 1 0 0 0 0
15142 1 0 0 0 0
18143 1 1 0 0 0
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19145 1 0 0 0 0
20146 1 6 0 0 0
21147 1 0 0 0 0
21148 1 0 0 0 0
21149 1 0 0 0 0
22150 1 0 0 0 0
22151 1 0 0 0 0
22152 1 0 0 0 0
23153 1 0 0 0 0
27154 1 0 0 0 0
27155 1 0 0 0 0
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28158 1 0 0 0 0
29159 1 0 0 0 0
29160 1 0 0 0 0
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30162 1 0 0 0 0
33163 1 1 0 0 0
34164 1 0 0 0 0
34165 1 0 0 0 0
35166 1 0 0 0 0
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45177 1 0 0 0 0
48178 1 1 0 0 0
49179 1 0 0 0 0
49180 1 0 0 0 0
50181 1 1 0 0 0
51182 1 0 0 0 0
51183 1 0 0 0 0
51184 1 0 0 0 0
52185 1 0 0 0 0
52186 1 0 0 0 0
52187 1 0 0 0 0
53188 1 0 0 0 0
56189 1 6 0 0 0
57190 1 0 0 0 0
57191 1 0 0 0 0
57192 1 0 0 0 0
58193 1 0 0 0 0
61194 1 0 0 0 0
61195 1 0 0 0 0
62196 1 0 0 0 0
66197 1 0 0 0 0
66198 1 0 0 0 0
66199 1 0 0 0 0
67200 1 0 0 0 0
67201 1 0 0 0 0
67202 1 0 0 0 0
68203 1 0 0 0 0
70204 1 0 0 0 0
70205 1 0 0 0 0
70206 1 0 0 0 0
74207 1 0 0 0 0
76208 1 0 0 0 0
76209 1 0 0 0 0
76210 1 0 0 0 0
77211 1 0 0 0 0
77212 1 0 0 0 0
77213 1 0 0 0 0
81214 1 0 0 0 0
81215 1 0 0 0 0
82216 1 0 0 0 0
82217 1 0 0 0 0
83218 1 0 0 0 0
83219 1 0 0 0 0
84220 1 6 0 0 0
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89224 1 0 0 0 0
90225 1 6 0 0 0
91226 1 0 0 0 0
91227 1 0 0 0 0
91228 1 0 0 0 0
92229 1 0 0 0 0
92230 1 0 0 0 0
92231 1 0 0 0 0
95232 1 0 0 0 0
97233 1 0 0 0 0
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97235 1 0 0 0 0
98236 1 0 0 0 0
98237 1 0 0 0 0
98238 1 0 0 0 0
101239 1 0 0 0 0
103240 1 0 0 0 0
103241 1 0 0 0 0
103242 1 0 0 0 0
104243 1 0 0 0 0
104244 1 0 0 0 0
104245 1 0 0 0 0
107246 1 0 0 0 0
108247 1 1 0 0 0
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109249 1 0 0 0 0
110250 1 0 0 0 0
110251 1 0 0 0 0
112252 1 0 0 0 0
112253 1 0 0 0 0
116254 1 0 0 0 0
117255 1 6 0 0 0
118256 1 0 0 0 0
118257 1 0 0 0 0
119258 1 0 0 0 0
120259 1 0 0 0 0
120260 1 0 0 0 0
121261 1 6 0 0 0
122262 1 0 0 0 0
122263 1 0 0 0 0
122264 1 0 0 0 0
123265 1 0 0 0 0
123266 1 0 0 0 0
123267 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001789
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@](N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@](N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C82H144N20O21/c1-27-81(25,99-62(111)51(32-34-57(84)106)92-69(118)77(17,18)97-63(112)52(37-44(5)6)89-60(109)47(11)87-58(107)40-85-67(116)75(13,14)94-48(12)104)72(121)93-54(39-46(9)10)65(114)96-76(15,16)68(117)86-41-59(108)95-82(26,28-2)73(122)101-80(23,24)74(123)102-35-29-30-55(102)66(115)90-53(38-45(7)8)64(113)98-79(21,22)71(120)100-78(19,20)70(119)91-50(31-33-56(83)105)61(110)88-49(42-103)36-43(3)4/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,115)(H,91,119)(H,92,118)(H,93,121)(H,94,104)(H,95,108)(H,96,114)(H,97,112)(H,98,113)(H,99,111)(H,100,120)(H,101,122)/t47-,49+,50+,51+,52+,53+,54+,55+,81-,82-/m0/s1
> <INCHI_KEY>
OQACGHMNWFHRBW-UHFFFAOYSA-N
> <FORMULA>
C82H144N20O21
> <MOLECULAR_WEIGHT>
1746.173
> <EXACT_MASS>
1745.081491737
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
267
> <JCHEM_AVERAGE_POLARIZABILITY>
191.81561259783132
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-[(1S)-1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-{2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide
> <JCHEM_LOGP>
-3.8623992453333322
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.793910673467927
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.41248997252424
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999998
> <JCHEM_REFRACTIVITY>
449.5048000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1S)-1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-{2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001789 (Trichovirin II 6a)
RDKit 3D
267267 0 0 0 0 0 0 0 0999 V2000
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123267 1 0
M END
PDB for NP0001789 (Trichovirin II 6a)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 -1.528 -1.211 -1.871 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.849 -1.646 -0.488 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.996 -0.894 0.160 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.673 0.603 0.175 0.00 0.00 C+0 HETATM 5 N UNK 0 -2.954 -1.238 1.613 0.00 0.00 N+0 HETATM 6 C UNK 0 -1.833 -0.836 2.351 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.913 -0.178 1.761 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.681 -1.163 3.805 0.00 0.00 C+0 HETATM 9 N UNK 0 -0.391 -0.598 4.226 0.00 0.00 N+0 HETATM 10 C UNK 0 0.743 -1.079 3.525 0.00 0.00 C+0 HETATM 11 O UNK 0 0.601 -1.976 2.628 0.00 0.00 O+0 HETATM 12 C UNK 0 2.088 -0.550 3.794 0.00 0.00 C+0 HETATM 13 C UNK 0 2.133 0.959 3.970 0.00 0.00 C+0 HETATM 14 C UNK 0 2.672 -1.251 5.014 0.00 0.00 C+0 HETATM 15 N UNK 0 2.874 -0.890 2.601 0.00 0.00 N+0 HETATM 16 C UNK 0 4.180 -0.380 2.386 0.00 0.00 C+0 HETATM 17 O UNK 0 4.702 0.370 3.229 0.00 0.00 O+0 HETATM 18 C UNK 0 4.860 -0.785 1.105 0.00 0.00 C+0 HETATM 19 C UNK 0 3.964 -0.582 -0.069 0.00 0.00 C+0 HETATM 20 C UNK 0 4.536 -0.938 -1.400 0.00 0.00 C+0 HETATM 21 C UNK 0 3.461 -0.667 -2.467 0.00 0.00 C+0 HETATM 22 C UNK 0 4.840 -2.417 -1.491 0.00 0.00 C+0 HETATM 23 N UNK 0 6.087 -0.061 0.969 0.00 0.00 N+0 HETATM 24 C UNK 0 7.311 -0.655 1.096 0.00 0.00 C+0 HETATM 25 O UNK 0 7.465 -1.907 1.368 0.00 0.00 O+0 HETATM 26 C UNK 0 8.628 0.096 0.931 0.00 0.00 C+0 HETATM 27 C UNK 0 8.539 1.434 1.566 0.00 0.00 C+0 HETATM 28 C UNK 0 8.692 0.319 -0.591 0.00 0.00 C+0 HETATM 29 C UNK 0 8.648 -1.045 -1.240 0.00 0.00 C+0 HETATM 30 N UNK 0 9.701 -0.742 1.323 0.00 0.00 N+0 HETATM 31 C UNK 0 11.094 -0.520 1.452 0.00 0.00 C+0 HETATM 32 O UNK 0 11.604 0.554 1.203 0.00 0.00 O+0 HETATM 33 C UNK 0 11.905 -1.695 1.926 0.00 0.00 C+0 HETATM 34 C UNK 0 11.834 -2.761 0.832 0.00 0.00 C+0 HETATM 35 C UNK 0 12.627 -3.982 1.221 0.00 0.00 C+0 HETATM 36 C UNK 0 12.118 -4.655 2.441 0.00 0.00 C+0 HETATM 37 N UNK 0 12.852 -5.663 3.101 0.00 0.00 N+0 HETATM 38 O UNK 0 10.986 -4.311 2.904 0.00 0.00 O+0 HETATM 39 N UNK 0 13.197 -1.425 2.351 0.00 0.00 N+0 HETATM 40 C UNK 0 14.266 -0.601 2.028 0.00 0.00 C+0 HETATM 41 O UNK 0 14.171 0.216 1.068 0.00 0.00 O+0 HETATM 42 C UNK 0 15.516 -0.692 2.807 0.00 0.00 C+0 HETATM 43 C UNK 0 15.565 -1.774 3.826 0.00 0.00 C+0 HETATM 44 C UNK 0 15.594 0.648 3.651 0.00 0.00 C+0 HETATM 45 N UNK 0 16.727 -0.663 2.046 0.00 0.00 N+0 HETATM 46 C UNK 0 16.859 -1.348 0.788 0.00 0.00 C+0 HETATM 47 O UNK 0 15.900 -1.939 0.313 0.00 0.00 O+0 HETATM 48 C UNK 0 18.176 -1.289 0.105 0.00 0.00 C+0 HETATM 49 C UNK 0 18.798 -2.619 -0.159 0.00 0.00 C+0 HETATM 50 C UNK 0 19.097 -3.517 0.971 0.00 0.00 C+0 HETATM 51 C UNK 0 19.751 -4.817 0.435 0.00 0.00 C+0 HETATM 52 C UNK 0 17.791 -4.007 1.611 0.00 0.00 C+0 HETATM 53 N UNK 0 17.925 -0.738 -1.278 0.00 0.00 N+0 HETATM 54 C UNK 0 18.086 0.651 -1.432 0.00 0.00 C+0 HETATM 55 O UNK 0 18.423 1.307 -0.375 0.00 0.00 O+0 HETATM 56 C UNK 0 17.915 1.457 -2.643 0.00 0.00 C+0 HETATM 57 C UNK 0 18.988 1.106 -3.656 0.00 0.00 C+0 HETATM 58 N UNK 0 18.085 2.894 -2.300 0.00 0.00 N+0 HETATM 59 C UNK 0 17.163 3.845 -2.760 0.00 0.00 C+0 HETATM 60 O UNK 0 16.188 3.478 -3.501 0.00 0.00 O+0 HETATM 61 C UNK 0 17.262 5.261 -2.413 0.00 0.00 C+0 HETATM 62 N UNK 0 18.432 5.528 -1.625 0.00 0.00 N+0 HETATM 63 C UNK 0 19.745 5.419 -2.120 0.00 0.00 C+0 HETATM 64 O UNK 0 19.963 5.106 -3.301 0.00 0.00 O+0 HETATM 65 C UNK 0 20.942 5.673 -1.258 0.00 0.00 C+0 HETATM 66 C UNK 0 20.598 6.287 0.051 0.00 0.00 C+0 HETATM 67 C UNK 0 21.607 4.305 -1.065 0.00 0.00 C+0 HETATM 68 N UNK 0 21.897 6.499 -1.965 0.00 0.00 N+0 HETATM 69 C UNK 0 23.141 6.909 -1.458 0.00 0.00 C+0 HETATM 70 C UNK 0 24.050 7.780 -2.259 0.00 0.00 C+0 HETATM 71 O UNK 0 23.532 6.560 -0.313 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.297 -1.130 -0.354 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.241 -1.577 0.445 0.00 0.00 O+0 HETATM 74 N UNK 0 -4.785 -0.956 -1.671 0.00 0.00 N+0 HETATM 75 C UNK 0 -6.149 -1.197 -2.121 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.520 -2.613 -1.840 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.154 -0.884 -3.614 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.025 -0.268 -1.370 0.00 0.00 C+0 HETATM 79 O UNK 0 -6.487 0.511 -0.489 0.00 0.00 O+0 HETATM 80 N UNK 0 -8.423 -0.158 -1.543 0.00 0.00 N+0 HETATM 81 C UNK 0 -9.261 0.805 -0.782 0.00 0.00 C+0 HETATM 82 C UNK 0 -10.127 1.442 -1.841 0.00 0.00 C+0 HETATM 83 C UNK 0 -10.282 0.361 -2.866 0.00 0.00 C+0 HETATM 84 C UNK 0 -9.353 -0.802 -2.405 0.00 0.00 C+0 HETATM 85 C UNK 0 -10.197 -1.850 -1.844 0.00 0.00 C+0 HETATM 86 O UNK 0 -11.046 -2.344 -2.690 0.00 0.00 O+0 HETATM 87 N UNK 0 -10.141 -2.308 -0.529 0.00 0.00 N+0 HETATM 88 C UNK 0 -11.095 -3.383 -0.091 0.00 0.00 C+0 HETATM 89 C UNK 0 -10.812 -4.707 -0.580 0.00 0.00 C+0 HETATM 90 C UNK 0 -11.544 -5.899 -0.186 0.00 0.00 C+0 HETATM 91 C UNK 0 -11.447 -6.099 1.359 0.00 0.00 C+0 HETATM 92 C UNK 0 -12.897 -6.260 -0.582 0.00 0.00 C+0 HETATM 93 C UNK 0 -12.401 -2.747 -0.067 0.00 0.00 C+0 HETATM 94 O UNK 0 -12.499 -1.724 0.711 0.00 0.00 O+0 HETATM 95 N UNK 0 -13.512 -3.122 -0.792 0.00 0.00 N+0 HETATM 96 C UNK 0 -14.841 -2.640 -0.850 0.00 0.00 C+0 HETATM 97 C UNK 0 -15.482 -2.934 0.561 0.00 0.00 C+0 HETATM 98 C UNK 0 -15.742 -3.334 -1.803 0.00 0.00 C+0 HETATM 99 C UNK 0 -15.036 -1.170 -0.963 0.00 0.00 C+0 HETATM 100 O UNK 0 -14.386 -0.374 -0.237 0.00 0.00 O+0 HETATM 101 N UNK 0 -15.986 -0.708 -1.911 0.00 0.00 N+0 HETATM 102 C UNK 0 -16.361 0.670 -2.133 0.00 0.00 C+0 HETATM 103 C UNK 0 -15.278 1.633 -2.374 0.00 0.00 C+0 HETATM 104 C UNK 0 -17.243 0.686 -3.418 0.00 0.00 C+0 HETATM 105 C UNK 0 -17.325 1.011 -1.052 0.00 0.00 C+0 HETATM 106 O UNK 0 -17.045 0.606 0.107 0.00 0.00 O+0 HETATM 107 N UNK 0 -18.509 1.743 -1.303 0.00 0.00 N+0 HETATM 108 C UNK 0 -19.417 2.000 -0.212 0.00 0.00 C+0 HETATM 109 C UNK 0 -20.507 0.908 -0.341 0.00 0.00 C+0 HETATM 110 C UNK 0 -19.889 -0.455 -0.242 0.00 0.00 C+0 HETATM 111 C UNK 0 -20.929 -1.514 -0.374 0.00 0.00 C+0 HETATM 112 N UNK 0 -20.501 -2.851 -0.291 0.00 0.00 N+0 HETATM 113 O UNK 0 -22.127 -1.255 -0.551 0.00 0.00 O+0 HETATM 114 C UNK 0 -20.091 3.293 -0.419 0.00 0.00 C+0 HETATM 115 O UNK 0 -19.781 4.051 -1.341 0.00 0.00 O+0 HETATM 116 N UNK 0 -21.127 3.648 0.478 0.00 0.00 N+0 HETATM 117 C UNK 0 -21.871 4.948 0.321 0.00 0.00 C+0 HETATM 118 C UNK 0 -23.181 4.609 -0.288 0.00 0.00 C+0 HETATM 119 O UNK 0 -22.930 3.910 -1.539 0.00 0.00 O+0 HETATM 120 C UNK 0 -21.854 5.624 1.625 0.00 0.00 C+0 HETATM 121 C UNK 0 -22.549 6.932 1.709 0.00 0.00 C+0 HETATM 122 C UNK 0 -22.321 7.516 3.146 0.00 0.00 C+0 HETATM 123 C UNK 0 -24.054 6.733 1.592 0.00 0.00 C+0 HETATM 124 H UNK 0 -2.022 -1.875 -2.607 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.829 -0.167 -2.110 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.422 -1.344 -2.095 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.150 -2.745 -0.577 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.928 -1.683 0.121 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.763 1.057 1.175 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.693 0.834 -0.242 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.413 1.157 -0.479 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.728 -1.732 2.025 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.618 -2.230 3.916 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.464 -0.633 4.333 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.353 0.085 4.966 0.00 0.00 H+0 HETATM 136 H UNK 0 1.174 1.347 4.436 0.00 0.00 H+0 HETATM 137 H UNK 0 2.945 1.282 4.651 0.00 0.00 H+0 HETATM 138 H UNK 0 2.337 1.458 2.983 0.00 0.00 H+0 HETATM 139 H UNK 0 3.751 -1.298 5.041 0.00 0.00 H+0 HETATM 140 H UNK 0 2.203 -0.795 5.925 0.00 0.00 H+0 HETATM 141 H UNK 0 2.307 -2.312 5.008 0.00 0.00 H+0 HETATM 142 H UNK 0 2.443 -1.546 1.891 0.00 0.00 H+0 HETATM 143 H UNK 0 5.039 -1.884 1.231 0.00 0.00 H+0 HETATM 144 H UNK 0 3.583 0.471 -0.059 0.00 0.00 H+0 HETATM 145 H UNK 0 3.016 -1.191 0.025 0.00 0.00 H+0 HETATM 146 H UNK 0 5.451 -0.421 -1.674 0.00 0.00 H+0 HETATM 147 H UNK 0 3.511 0.361 -2.844 0.00 0.00 H+0 HETATM 148 H UNK 0 2.478 -0.827 -1.961 0.00 0.00 H+0 HETATM 149 H UNK 0 3.544 -1.416 -3.306 0.00 0.00 H+0 HETATM 150 H UNK 0 3.982 -3.053 -1.180 0.00 0.00 H+0 HETATM 151 H UNK 0 5.141 -2.662 -2.533 0.00 0.00 H+0 HETATM 152 H UNK 0 5.670 -2.652 -0.793 0.00 0.00 H+0 HETATM 153 H UNK 0 6.029 0.975 0.764 0.00 0.00 H+0 HETATM 154 H UNK 0 8.063 1.423 2.581 0.00 0.00 H+0 HETATM 155 H UNK 0 9.540 1.871 1.677 0.00 0.00 H+0 HETATM 156 H UNK 0 7.922 2.143 0.976 0.00 0.00 H+0 HETATM 157 H UNK 0 7.889 0.984 -0.892 0.00 0.00 H+0 HETATM 158 H UNK 0 9.721 0.700 -0.773 0.00 0.00 H+0 HETATM 159 H UNK 0 9.039 -0.900 -2.285 0.00 0.00 H+0 HETATM 160 H UNK 0 7.615 -1.416 -1.374 0.00 0.00 H+0 HETATM 161 H UNK 0 9.225 -1.750 -0.639 0.00 0.00 H+0 HETATM 162 H UNK 0 9.396 -1.756 1.576 0.00 0.00 H+0 HETATM 163 H UNK 0 11.254 -2.071 2.807 0.00 0.00 H+0 HETATM 164 H UNK 0 10.785 -3.059 0.714 0.00 0.00 H+0 HETATM 165 H UNK 0 12.184 -2.297 -0.111 0.00 0.00 H+0 HETATM 166 H UNK 0 13.672 -3.611 1.404 0.00 0.00 H+0 HETATM 167 H UNK 0 12.667 -4.727 0.404 0.00 0.00 H+0 HETATM 168 H UNK 0 13.673 -6.125 2.632 0.00 0.00 H+0 HETATM 169 H UNK 0 12.634 -5.998 4.058 0.00 0.00 H+0 HETATM 170 H UNK 0 13.505 -2.070 3.258 0.00 0.00 H+0 HETATM 171 H UNK 0 16.600 -1.793 4.270 0.00 0.00 H+0 HETATM 172 H UNK 0 14.844 -1.596 4.666 0.00 0.00 H+0 HETATM 173 H UNK 0 15.349 -2.789 3.435 0.00 0.00 H+0 HETATM 174 H UNK 0 16.625 0.661 4.039 0.00 0.00 H+0 HETATM 175 H UNK 0 14.813 0.603 4.395 0.00 0.00 H+0 HETATM 176 H UNK 0 15.457 1.460 2.912 0.00 0.00 H+0 HETATM 177 H UNK 0 17.561 -0.124 2.400 0.00 0.00 H+0 HETATM 178 H UNK 0 18.820 -0.601 0.618 0.00 0.00 H+0 HETATM 179 H UNK 0 19.756 -2.441 -0.719 0.00 0.00 H+0 HETATM 180 H UNK 0 18.160 -3.205 -0.897 0.00 0.00 H+0 HETATM 181 H UNK 0 19.796 -3.135 1.729 0.00 0.00 H+0 HETATM 182 H UNK 0 19.149 -5.238 -0.399 0.00 0.00 H+0 HETATM 183 H UNK 0 19.832 -5.480 1.300 0.00 0.00 H+0 HETATM 184 H UNK 0 20.739 -4.547 0.066 0.00 0.00 H+0 HETATM 185 H UNK 0 17.360 -3.264 2.260 0.00 0.00 H+0 HETATM 186 H UNK 0 17.972 -4.970 2.183 0.00 0.00 H+0 HETATM 187 H UNK 0 17.048 -4.303 0.835 0.00 0.00 H+0 HETATM 188 H UNK 0 17.660 -1.379 -2.014 0.00 0.00 H+0 HETATM 189 H UNK 0 16.929 1.344 -3.126 0.00 0.00 H+0 HETATM 190 H UNK 0 19.646 1.997 -3.864 0.00 0.00 H+0 HETATM 191 H UNK 0 19.635 0.284 -3.336 0.00 0.00 H+0 HETATM 192 H UNK 0 18.504 0.835 -4.640 0.00 0.00 H+0 HETATM 193 H UNK 0 18.876 3.191 -1.706 0.00 0.00 H+0 HETATM 194 H UNK 0 17.300 5.885 -3.345 0.00 0.00 H+0 HETATM 195 H UNK 0 16.343 5.583 -1.831 0.00 0.00 H+0 HETATM 196 H UNK 0 18.267 5.825 -0.626 0.00 0.00 H+0 HETATM 197 H UNK 0 21.533 6.237 0.695 0.00 0.00 H+0 HETATM 198 H UNK 0 19.792 5.713 0.551 0.00 0.00 H+0 HETATM 199 H UNK 0 20.365 7.350 -0.044 0.00 0.00 H+0 HETATM 200 H UNK 0 22.552 4.434 -0.501 0.00 0.00 H+0 HETATM 201 H UNK 0 20.904 3.644 -0.552 0.00 0.00 H+0 HETATM 202 H UNK 0 21.874 3.988 -2.100 0.00 0.00 H+0 HETATM 203 H UNK 0 21.638 6.820 -2.934 0.00 0.00 H+0 HETATM 204 H UNK 0 24.336 8.642 -1.589 0.00 0.00 H+0 HETATM 205 H UNK 0 24.983 7.215 -2.437 0.00 0.00 H+0 HETATM 206 H UNK 0 23.564 8.145 -3.162 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.086 -0.629 -2.402 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.977 -3.143 -2.725 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.142 -2.744 -0.933 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.579 -3.218 -1.628 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.765 -1.640 -4.132 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.106 -0.850 -4.009 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.586 0.103 -3.840 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.622 1.632 -0.366 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.793 0.347 0.039 0.00 0.00 H+0 HETATM 216 H UNK 0 -11.072 1.746 -1.359 0.00 0.00 H+0 HETATM 217 H UNK 0 -9.633 2.322 -2.260 0.00 0.00 H+0 HETATM 218 H UNK 0 -11.332 0.011 -2.823 0.00 0.00 H+0 HETATM 219 H UNK 0 -10.026 0.698 -3.865 0.00 0.00 H+0 HETATM 220 H UNK 0 -8.943 -1.181 -3.345 0.00 0.00 H+0 HETATM 221 H UNK 0 -9.502 -1.974 0.193 0.00 0.00 H+0 HETATM 222 H UNK 0 -10.823 -3.426 1.050 0.00 0.00 H+0 HETATM 223 H UNK 0 -10.747 -4.645 -1.721 0.00 0.00 H+0 HETATM 224 H UNK 0 -9.699 -4.953 -0.360 0.00 0.00 H+0 HETATM 225 H UNK 0 -10.886 -6.796 -0.524 0.00 0.00 H+0 HETATM 226 H UNK 0 -12.179 -5.451 1.867 0.00 0.00 H+0 HETATM 227 H UNK 0 -10.400 -5.917 1.598 0.00 0.00 H+0 HETATM 228 H UNK 0 -11.723 -7.151 1.537 0.00 0.00 H+0 HETATM 229 H UNK 0 -13.093 -6.247 -1.694 0.00 0.00 H+0 HETATM 230 H UNK 0 -13.729 -5.768 -0.004 0.00 0.00 H+0 HETATM 231 H UNK 0 -13.077 -7.357 -0.325 0.00 0.00 H+0 HETATM 232 H UNK 0 -13.317 -3.902 -1.514 0.00 0.00 H+0 HETATM 233 H UNK 0 -16.482 -2.504 0.614 0.00 0.00 H+0 HETATM 234 H UNK 0 -14.858 -2.543 1.365 0.00 0.00 H+0 HETATM 235 H UNK 0 -15.559 -4.032 0.674 0.00 0.00 H+0 HETATM 236 H UNK 0 -15.610 -3.129 -2.867 0.00 0.00 H+0 HETATM 237 H UNK 0 -16.800 -3.048 -1.513 0.00 0.00 H+0 HETATM 238 H UNK 0 -15.747 -4.442 -1.706 0.00 0.00 H+0 HETATM 239 H UNK 0 -16.473 -1.401 -2.509 0.00 0.00 H+0 HETATM 240 H UNK 0 -14.833 2.081 -1.449 0.00 0.00 H+0 HETATM 241 H UNK 0 -14.405 1.115 -2.863 0.00 0.00 H+0 HETATM 242 H UNK 0 -15.585 2.406 -3.100 0.00 0.00 H+0 HETATM 243 H UNK 0 -16.815 -0.006 -4.183 0.00 0.00 H+0 HETATM 244 H UNK 0 -17.247 1.695 -3.856 0.00 0.00 H+0 HETATM 245 H UNK 0 -18.230 0.323 -3.135 0.00 0.00 H+0 HETATM 246 H UNK 0 -18.703 2.080 -2.280 0.00 0.00 H+0 HETATM 247 H UNK 0 -18.906 1.882 0.763 0.00 0.00 H+0 HETATM 248 H UNK 0 -21.250 1.017 0.465 0.00 0.00 H+0 HETATM 249 H UNK 0 -20.975 1.104 -1.323 0.00 0.00 H+0 HETATM 250 H UNK 0 -19.134 -0.654 -1.030 0.00 0.00 H+0 HETATM 251 H UNK 0 -19.400 -0.614 0.733 0.00 0.00 H+0 HETATM 252 H UNK 0 -19.542 -3.126 0.002 0.00 0.00 H+0 HETATM 253 H UNK 0 -21.158 -3.608 -0.538 0.00 0.00 H+0 HETATM 254 H UNK 0 -21.451 3.079 1.285 0.00 0.00 H+0 HETATM 255 H UNK 0 -21.271 5.492 -0.476 0.00 0.00 H+0 HETATM 256 H UNK 0 -23.830 5.442 -0.563 0.00 0.00 H+0 HETATM 257 H UNK 0 -23.768 3.866 0.276 0.00 0.00 H+0 HETATM 258 H UNK 0 -22.487 4.569 -2.136 0.00 0.00 H+0 HETATM 259 H UNK 0 -20.804 5.699 2.050 0.00 0.00 H+0 HETATM 260 H UNK 0 -22.315 4.878 2.361 0.00 0.00 H+0 HETATM 261 H UNK 0 -22.203 7.700 1.023 0.00 0.00 H+0 HETATM 262 H UNK 0 -22.915 8.440 3.171 0.00 0.00 H+0 HETATM 263 H UNK 0 -22.687 6.764 3.850 0.00 0.00 H+0 HETATM 264 H UNK 0 -21.247 7.707 3.294 0.00 0.00 H+0 HETATM 265 H UNK 0 -24.411 7.202 0.678 0.00 0.00 H+0 HETATM 266 H UNK 0 -24.565 7.188 2.505 0.00 0.00 H+0 HETATM 267 H UNK 0 -24.308 5.680 1.634 0.00 0.00 H+0 CONECT 1 2 124 125 126 CONECT 2 1 3 127 128 CONECT 3 2 4 5 72 CONECT 4 3 129 130 131 CONECT 5 3 6 132 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 133 134 CONECT 9 8 10 135 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 15 CONECT 13 12 136 137 138 CONECT 14 12 139 140 141 CONECT 15 12 16 142 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 143 CONECT 19 18 20 144 145 CONECT 20 19 21 22 146 CONECT 21 20 147 148 149 CONECT 22 20 150 151 152 CONECT 23 18 24 153 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 30 CONECT 27 26 154 155 156 CONECT 28 26 29 157 158 CONECT 29 28 159 160 161 CONECT 30 26 31 162 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 39 163 CONECT 34 33 35 164 165 CONECT 35 34 36 166 167 CONECT 36 35 37 38 CONECT 37 36 168 169 CONECT 38 36 CONECT 39 33 40 170 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 45 CONECT 43 42 171 172 173 CONECT 44 42 174 175 176 CONECT 45 42 46 177 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 53 178 CONECT 49 48 50 179 180 CONECT 50 49 51 52 181 CONECT 51 50 182 183 184 CONECT 52 50 185 186 187 CONECT 53 48 54 188 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 58 189 CONECT 57 56 190 191 192 CONECT 58 56 59 193 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 194 195 CONECT 62 61 63 196 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 68 CONECT 66 65 197 198 199 CONECT 67 65 200 201 202 CONECT 68 65 69 203 CONECT 69 68 70 71 CONECT 70 69 204 205 206 CONECT 71 69 CONECT 72 3 73 74 CONECT 73 72 CONECT 74 72 75 207 CONECT 75 74 76 77 78 CONECT 76 75 208 209 210 CONECT 77 75 211 212 213 CONECT 78 75 79 80 CONECT 79 78 CONECT 80 78 81 84 CONECT 81 80 82 214 215 CONECT 82 81 83 216 217 CONECT 83 82 84 218 219 CONECT 84 83 85 80 220 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 221 CONECT 88 87 89 93 222 CONECT 89 88 90 223 224 CONECT 90 89 91 92 225 CONECT 91 90 226 227 228 CONECT 92 90 229 230 231 CONECT 93 88 94 95 CONECT 94 93 CONECT 95 93 96 232 CONECT 96 95 97 98 99 CONECT 97 96 233 234 235 CONECT 98 96 236 237 238 CONECT 99 96 100 101 CONECT 100 99 CONECT 101 99 102 239 CONECT 102 101 103 104 105 CONECT 103 102 240 241 242 CONECT 104 102 243 244 245 CONECT 105 102 106 107 CONECT 106 105 CONECT 107 105 108 246 CONECT 108 107 109 114 247 CONECT 109 108 110 248 249 CONECT 110 109 111 250 251 CONECT 111 110 112 113 CONECT 112 111 252 253 CONECT 113 111 CONECT 114 108 115 116 CONECT 115 114 CONECT 116 114 117 254 CONECT 117 116 118 120 255 CONECT 118 117 119 256 257 CONECT 119 118 258 CONECT 120 117 121 259 260 CONECT 121 120 122 123 261 CONECT 122 121 262 263 264 CONECT 123 121 265 266 267 CONECT 124 1 CONECT 125 1 CONECT 126 1 CONECT 127 2 CONECT 128 2 CONECT 129 4 CONECT 130 4 CONECT 131 4 CONECT 132 5 CONECT 133 8 CONECT 134 8 CONECT 135 9 CONECT 136 13 CONECT 137 13 CONECT 138 13 CONECT 139 14 CONECT 140 14 CONECT 141 14 CONECT 142 15 CONECT 143 18 CONECT 144 19 CONECT 145 19 CONECT 146 20 CONECT 147 21 CONECT 148 21 CONECT 149 21 CONECT 150 22 CONECT 151 22 CONECT 152 22 CONECT 153 23 CONECT 154 27 CONECT 155 27 CONECT 156 27 CONECT 157 28 CONECT 158 28 CONECT 159 29 CONECT 160 29 CONECT 161 29 CONECT 162 30 CONECT 163 33 CONECT 164 34 CONECT 165 34 CONECT 166 35 CONECT 167 35 CONECT 168 37 CONECT 169 37 CONECT 170 39 CONECT 171 43 CONECT 172 43 CONECT 173 43 CONECT 174 44 CONECT 175 44 CONECT 176 44 CONECT 177 45 CONECT 178 48 CONECT 179 49 CONECT 180 49 CONECT 181 50 CONECT 182 51 CONECT 183 51 CONECT 184 51 CONECT 185 52 CONECT 186 52 CONECT 187 52 CONECT 188 53 CONECT 189 56 CONECT 190 57 CONECT 191 57 CONECT 192 57 CONECT 193 58 CONECT 194 61 CONECT 195 61 CONECT 196 62 CONECT 197 66 CONECT 198 66 CONECT 199 66 CONECT 200 67 CONECT 201 67 CONECT 202 67 CONECT 203 68 CONECT 204 70 CONECT 205 70 CONECT 206 70 CONECT 207 74 CONECT 208 76 CONECT 209 76 CONECT 210 76 CONECT 211 77 CONECT 212 77 CONECT 213 77 CONECT 214 81 CONECT 215 81 CONECT 216 82 CONECT 217 82 CONECT 218 83 CONECT 219 83 CONECT 220 84 CONECT 221 87 CONECT 222 88 CONECT 223 89 CONECT 224 89 CONECT 225 90 CONECT 226 91 CONECT 227 91 CONECT 228 91 CONECT 229 92 CONECT 230 92 CONECT 231 92 CONECT 232 95 CONECT 233 97 CONECT 234 97 CONECT 235 97 CONECT 236 98 CONECT 237 98 CONECT 238 98 CONECT 239 101 CONECT 240 103 CONECT 241 103 CONECT 242 103 CONECT 243 104 CONECT 244 104 CONECT 245 104 CONECT 246 107 CONECT 247 108 CONECT 248 109 CONECT 249 109 CONECT 250 110 CONECT 251 110 CONECT 252 112 CONECT 253 112 CONECT 254 116 CONECT 255 117 CONECT 256 118 CONECT 257 118 CONECT 258 119 CONECT 259 120 CONECT 260 120 CONECT 261 121 CONECT 262 122 CONECT 263 122 CONECT 264 122 CONECT 265 123 CONECT 266 123 CONECT 267 123 MASTER 0 0 0 0 0 0 0 0 267 0 534 0 END SMILES for NP0001789 (Trichovirin II 6a)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@](N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@](N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001789 (Trichovirin II 6a)InChI=1S/C82H144N20O21/c1-27-81(25,99-62(111)51(32-34-57(84)106)92-69(118)77(17,18)97-63(112)52(37-44(5)6)89-60(109)47(11)87-58(107)40-85-67(116)75(13,14)94-48(12)104)72(121)93-54(39-46(9)10)65(114)96-76(15,16)68(117)86-41-59(108)95-82(26,28-2)73(122)101-80(23,24)74(123)102-35-29-30-55(102)66(115)90-53(38-45(7)8)64(113)98-79(21,22)71(120)100-78(19,20)70(119)91-50(31-33-56(83)105)61(110)88-49(42-103)36-43(3)4/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,115)(H,91,119)(H,92,118)(H,93,121)(H,94,104)(H,95,108)(H,96,114)(H,97,112)(H,98,113)(H,99,111)(H,100,120)(H,101,122)/t47-,49+,50+,51+,52+,53+,54+,55+,81-,82-/m0/s1 3D Structure for NP0001789 (Trichovirin II 6a) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C82H144N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1746.1730 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1745.08149 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-[(1S)-1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-{2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-[(1S)-1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-{2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(CC)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H144N20O21/c1-27-81(25,99-62(111)51(32-34-57(84)106)92-69(118)77(17,18)97-63(112)52(37-44(5)6)89-60(109)47(11)87-58(107)40-85-67(116)75(13,14)94-48(12)104)72(121)93-54(39-46(9)10)65(114)96-76(15,16)68(117)86-41-59(108)95-82(26,28-2)73(122)101-80(23,24)74(123)102-35-29-30-55(102)66(115)90-53(38-45(7)8)64(113)98-79(21,22)71(120)100-78(19,20)70(119)91-50(31-33-56(83)105)61(110)88-49(42-103)36-43(3)4/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,115)(H,91,119)(H,92,118)(H,93,121)(H,94,104)(H,95,108)(H,96,114)(H,97,112)(H,98,113)(H,99,111)(H,100,120)(H,101,122) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OQACGHMNWFHRBW-UHFFFAOYSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001201 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444756 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85138387 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
