Showing NP-Card for Omnipeptin (NP0020456)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:52:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:33:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020456 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Omnipeptin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Omnipeptin is found in Streptomyces albus. Based on a literature review very few articles have been published on (4R)-4-{[(1S)-1-{[(4S,7S,10S,13R,16S,21aS)-16-benzyl-10-[(6-chloro-1H-indol-3-yl)methyl]-5,8,11,14,21-pentahydroxy-7-[1-(C-hydroxycarbonimidoyl)ethyl]-20-methyl-1,17-dioxo-13-(propan-2-yl)-1H,3H,4H,7H,10H,13H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(2S)-2-{[(3S)-3-amino-3-carboxy-1-hydroxypropylidene]amino}-1,3-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020456 (Omnipeptin)
Mrv1652307042107513D
182187 0 0 0 0 999 V2000
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M END
3D MOL for NP0020456 (Omnipeptin)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-2.1313 4.4528 -3.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4561 4.2362 -2.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3215 4.3859 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 3.4781 -0.6925 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4951 3.5709 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3267 4.1027 1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8929 3.0793 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4775 4.2084 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8523 3.9610 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0364 3.3285 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
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100182 1 0
M END
3D SDF for NP0020456 (Omnipeptin)
Mrv1652307042107513D
182187 0 0 0 0 999 V2000
-2.1313 4.4528 -3.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8929 3.0793 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.6365 2.9104 1.0888 N 0 0 0 0 0 0 0 0 0 0 0 0
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10.3681 2.7416 -0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8743 1.0635 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
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16.2804 2.8712 -1.7971 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2094 4.0212 -1.5695 N 0 0 1 0 0 0 0 0 0 0 0 0
16.0342 2.8420 -3.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4835 3.7606 -3.9995 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3202 1.8476 -3.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6782 0.4196 1.1816 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3603 1.4173 2.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7794 -0.4291 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6426 -1.0972 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6663 -1.8592 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8438 -1.9652 2.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8816 -2.7403 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9784 -1.2954 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9579 -0.5357 3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 -2.1793 -0.2611 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1651 -3.0836 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 -2.4136 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 1.2130 1.3879 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4329 1.8392 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 1.7859 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 1.3433 -1.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1147 2.2536 -1.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0167 2.8508 -2.8630 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1006 2.1220 -3.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 4.6921 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 5.3140 -4.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8309 3.5780 -3.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2216 4.9751 -2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 4.0267 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5003 5.4058 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7684 2.2172 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4510 5.1091 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8372 4.4474 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1449 3.0574 -3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4290 2.5904 -4.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4348 3.2677 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0592 4.3838 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8292 4.8374 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9894 3.8646 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4998 -0.2708 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7343 1.7339 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6321 -0.5972 2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3702 -1.2102 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7607 -0.1591 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8586 -0.0391 4.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0528 1.2738 4.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3287 1.7225 4.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0771 0.1557 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1509 -0.9053 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7892 -3.2065 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5918 -1.8813 -2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1857 -1.7097 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1316 -3.0723 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2584 -5.1471 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3935 -6.4211 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3161 -4.7267 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9370 -2.1819 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -1.3910 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 -3.2870 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -5.6122 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 -4.8340 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 -4.8601 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 -4.8349 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4849 -5.2314 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 -3.0440 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 0.6036 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7062 -0.7305 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 -0.1432 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5362 -0.9599 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 0.3003 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 -2.4168 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 -2.1822 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3266 -1.6274 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6948 -3.0491 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5492 -1.5691 3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 -0.3305 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0993 1.9935 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5539 0.4059 -3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8258 0.4973 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8132 -1.4329 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6838 -0.3964 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1270 0.2162 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7822 2.8701 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6513 4.0783 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3514 3.2450 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8400 1.9900 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9288 4.5084 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1744 3.7047 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5072 1.5502 -4.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7725 -0.2124 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2837 2.3109 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5417 -1.0533 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3212 -2.3739 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6677 -3.7336 3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1276 -1.3880 4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2987 -0.0225 3.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 -2.3487 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 -3.2318 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 -4.0858 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8405 -2.6005 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4738 -3.3961 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1286 0.8228 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 1.9922 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8991 1.5002 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0254 2.8580 -3.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3615 1.1736 -3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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76 77 1 0 0 0 0
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72 82 1 0 0 0 0
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82 84 1 0 0 0 0
84 85 2 0 0 0 0
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86 87 2 0 0 0 0
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87 89 1 0 0 0 0
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91 93 1 0 0 0 0
49 94 1 0 0 0 0
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95 96 1 0 0 0 0
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96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
99 2 1 0 0 0 0
98 4 1 0 0 0 0
14 9 1 0 0 0 0
36 27 1 0 0 0 0
90 84 1 0 0 0 0
36 30 1 0 0 0 0
1101 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
2104 1 6 0 0 0
3105 1 0 0 0 0
3106 1 0 0 0 0
7107 1 6 0 0 0
8108 1 0 0 0 0
8109 1 0 0 0 0
10110 1 0 0 0 0
11111 1 0 0 0 0
12112 1 0 0 0 0
13113 1 0 0 0 0
14114 1 0 0 0 0
15115 1 0 0 0 0
18116 1 1 0 0 0
19117 1 6 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
20120 1 0 0 0 0
21121 1 0 0 0 0
21122 1 0 0 0 0
21123 1 0 0 0 0
22124 1 0 0 0 0
25125 1 6 0 0 0
26126 1 0 0 0 0
26127 1 0 0 0 0
28128 1 0 0 0 0
29129 1 0 0 0 0
31130 1 0 0 0 0
34131 1 0 0 0 0
35132 1 0 0 0 0
37133 1 0 0 0 0
40134 1 6 0 0 0
41135 1 6 0 0 0
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44140 1 0 0 0 0
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59149 1 0 0 0 0
59150 1 0 0 0 0
62151 1 0 0 0 0
63152 1 0 0 0 0
66153 1 6 0 0 0
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67155 1 0 0 0 0
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72158 1 6 0 0 0
73159 1 0 0 0 0
76160 1 0 0 0 0
76161 1 0 0 0 0
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78163 1 0 0 0 0
78164 1 0 0 0 0
81165 1 0 0 0 0
82166 1 6 0 0 0
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88170 1 0 0 0 0
89171 1 0 0 0 0
90172 1 0 0 0 0
91173 1 6 0 0 0
92174 1 0 0 0 0
92175 1 0 0 0 0
92176 1 0 0 0 0
93177 1 0 0 0 0
94178 1 0 0 0 0
94179 1 0 0 0 0
98180 1 6 0 0 0
99181 1 6 0 0 0
100182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020456
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])[C@]([H])(O[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C(Cl)=C([H])C([H])=C12)[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H82ClN13O22/c1-27(2)46-58(92)71-41(19-31-9-7-6-8-10-31)62(96)78-24-28(3)51(85)50(78)64(99)100-26-43(57(91)76-47(29(4)53(67)87)59(93)70-40(55(89)75-46)20-33-23-68-39-21-34(65)13-16-36(33)39)73-60(94)48(30(5)80)77-54(88)38(17-18-45(83)84)69-56(90)42(25-79)72-61(95)49(74-44(82)22-37(66)63(97)98)52(86)32-11-14-35(81)15-12-32/h6-16,21,23,27-30,37-38,40-43,46-52,68,79-81,85-86H,17-20,22,24-26,66H2,1-5H3,(H2,67,87)(H,69,90)(H,70,93)(H,71,92)(H,72,95)(H,73,94)(H,74,82)(H,75,89)(H,76,91)(H,77,88)(H,83,84)(H,97,98)/t28-,29-,30-,37+,38-,40+,41+,42+,43+,46-,47+,48+,49+,50+,51-,52-/m1/s1
> <INCHI_KEY>
TVZYKKNRWFVGID-XMQDSMCMSA-N
> <FORMULA>
C64H82ClN13O22
> <MOLECULAR_WEIGHT>
1420.88
> <EXACT_MASS>
1419.538589
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
141.36648604268612
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(1S,2R)-1-{[(4S,7S,10S,13R,16S,20R,21R,21aS)-16-benzyl-7-[(1R)-1-carbamoylethyl]-10-[(6-chloro-1H-indol-3-yl)methyl]-21-hydroxy-20-methyl-1,5,8,11,14,17-hexaoxo-13-(propan-2-yl)-icosahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(3S)-3-amino-3-carboxypropanamido]-3-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]butanoic acid
> <ALOGPS_LOGP>
-0.73
> <JCHEM_LOGP>
-7.286721630991551
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.9416851635454977
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6920585825878138
> <JCHEM_PKA_STRONGEST_BASIC>
8.394142292208924
> <JCHEM_POLAR_SURFACE_AREA>
569.1600000000001
> <JCHEM_REFRACTIVITY>
343.6426000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.20e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S,2R)-1-{[(4S,7S,10S,13R,16S,20R,21R,21aS)-16-benzyl-7-[(1R)-1-carbamoylethyl]-10-[(6-chloro-1H-indol-3-yl)methyl]-21-hydroxy-13-isopropyl-20-methyl-1,5,8,11,14,17-hexaoxo-tetradecahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(3S)-3-amino-3-carboxypropanamido]-3-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020456 (Omnipeptin)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-2.1313 4.4528 -3.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4561 4.2362 -2.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3215 4.3859 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 3.4781 -0.6925 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4951 3.5709 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3267 4.1027 1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8929 3.0793 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4775 4.2084 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8523 3.9610 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0364 3.3285 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3066 3.0782 -3.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4205 3.4549 -2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2179 4.0799 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9415 4.3409 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6365 2.9104 1.0888 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9365 1.7691 1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2847 1.6958 2.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8260 0.6451 1.6144 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2207 0.8946 2.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0346 -0.3508 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0619 0.9989 3.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0272 0.1659 0.2853 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1755 -0.2849 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2604 0.2724 -1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1281 -1.3454 -0.6677 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5616 -2.4092 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8848 -2.9820 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0874 -2.5148 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1080 -3.1879 -1.3835 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5747 -4.1054 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1593 -5.0655 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3990 -5.9005 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1632 -7.1119 2.0464 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.0250 -5.7733 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4161 -4.8201 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1856 -3.9918 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0018 -2.0030 0.5789 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8434 -2.4434 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0446 -3.1487 2.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4167 -2.2834 0.8769 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8110 -3.4337 0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9686 -4.7774 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9488 -3.3872 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 -4.5894 -2.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2636 -2.3903 -2.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 -2.1280 2.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 -0.9638 2.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020456 (Omnipeptin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.131 4.453 -3.307 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.456 4.236 -2.627 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.321 4.386 -1.107 0.00 0.00 C+0 HETATM 4 N UNK 0 -4.407 3.478 -0.693 0.00 0.00 N+0 HETATM 5 C UNK 0 -5.495 3.571 0.168 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.327 4.103 1.293 0.00 0.00 O+0 HETATM 7 C UNK 0 -6.893 3.079 -0.138 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.478 4.208 -0.986 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.852 3.961 -1.435 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.036 3.329 -2.666 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.307 3.078 -3.135 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.421 3.455 -2.382 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.218 4.080 -1.165 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.941 4.341 -0.675 0.00 0.00 C+0 HETATM 15 N UNK 0 -7.636 2.910 1.089 0.00 0.00 N+0 HETATM 16 C UNK 0 -7.936 1.769 1.831 0.00 0.00 C+0 HETATM 17 O UNK 0 -7.285 1.696 2.961 0.00 0.00 O+0 HETATM 18 C UNK 0 -8.826 0.645 1.614 0.00 0.00 C+0 HETATM 19 C UNK 0 -10.221 0.895 2.223 0.00 0.00 C+0 HETATM 20 C UNK 0 -11.035 -0.351 1.924 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.062 0.999 3.700 0.00 0.00 C+0 HETATM 22 N UNK 0 -9.027 0.166 0.285 0.00 0.00 N+0 HETATM 23 C UNK 0 -8.175 -0.285 -0.699 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.260 0.272 -1.869 0.00 0.00 O+0 HETATM 25 C UNK 0 -7.128 -1.345 -0.668 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.562 -2.409 -1.709 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.885 -2.982 -1.381 0.00 0.00 C+0 HETATM 28 C UNK 0 -10.087 -2.515 -1.894 0.00 0.00 C+0 HETATM 29 N UNK 0 -11.108 -3.188 -1.383 0.00 0.00 N+0 HETATM 30 C UNK 0 -10.575 -4.105 -0.530 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.159 -5.066 0.260 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.399 -5.901 1.049 0.00 0.00 C+0 HETATM 33 Cl UNK 0 -11.163 -7.112 2.046 0.00 0.00 Cl+0 HETATM 34 C UNK 0 -9.025 -5.773 1.045 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.416 -4.820 0.263 0.00 0.00 C+0 HETATM 36 C UNK 0 -9.186 -3.992 -0.517 0.00 0.00 C+0 HETATM 37 N UNK 0 -7.002 -2.003 0.579 0.00 0.00 N+0 HETATM 38 C UNK 0 -5.843 -2.443 1.191 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.045 -3.149 2.276 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.417 -2.283 0.877 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.811 -3.434 0.110 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.969 -4.777 0.770 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.949 -3.387 -1.331 0.00 0.00 C+0 HETATM 44 N UNK 0 -3.701 -4.589 -2.066 0.00 0.00 N+0 HETATM 45 O UNK 0 -4.264 -2.390 -2.025 0.00 0.00 O+0 HETATM 46 N UNK 0 -3.588 -2.128 2.067 0.00 0.00 N+0 HETATM 47 C UNK 0 -3.064 -0.964 2.603 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.318 -0.752 3.862 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.253 0.089 1.974 0.00 0.00 C+0 HETATM 50 N UNK 0 -1.329 -0.355 0.966 0.00 0.00 N+0 HETATM 51 C UNK 0 0.074 -0.294 1.138 0.00 0.00 C+0 HETATM 52 O UNK 0 0.492 0.167 2.258 0.00 0.00 O+0 HETATM 53 C UNK 0 1.065 -0.705 0.165 0.00 0.00 C+0 HETATM 54 N UNK 0 2.436 -0.660 0.662 0.00 0.00 N+0 HETATM 55 C UNK 0 3.557 -0.269 -0.057 0.00 0.00 C+0 HETATM 56 O UNK 0 3.501 0.113 -1.230 0.00 0.00 O+0 HETATM 57 C UNK 0 4.901 -0.325 0.619 0.00 0.00 C+0 HETATM 58 C UNK 0 5.156 -1.799 1.010 0.00 0.00 C+0 HETATM 59 C UNK 0 6.464 -1.961 1.706 0.00 0.00 C+0 HETATM 60 C UNK 0 6.470 -1.229 2.978 0.00 0.00 C+0 HETATM 61 O UNK 0 5.505 -0.648 3.440 0.00 0.00 O+0 HETATM 62 O UNK 0 7.690 -1.219 3.685 0.00 0.00 O+0 HETATM 63 N UNK 0 5.947 -0.004 -0.305 0.00 0.00 N+0 HETATM 64 C UNK 0 7.153 0.666 -0.091 0.00 0.00 C+0 HETATM 65 O UNK 0 7.471 1.089 1.025 0.00 0.00 O+0 HETATM 66 C UNK 0 8.138 0.906 -1.196 0.00 0.00 C+0 HETATM 67 C UNK 0 7.791 0.140 -2.426 0.00 0.00 C+0 HETATM 68 O UNK 0 7.862 -1.224 -2.262 0.00 0.00 O+0 HETATM 69 N UNK 0 9.488 0.628 -0.761 0.00 0.00 N+0 HETATM 70 C UNK 0 10.545 1.537 -0.649 0.00 0.00 C+0 HETATM 71 O UNK 0 10.368 2.742 -0.943 0.00 0.00 O+0 HETATM 72 C UNK 0 11.874 1.063 -0.185 0.00 0.00 C+0 HETATM 73 N UNK 0 12.884 2.064 -0.162 0.00 0.00 N+0 HETATM 74 C UNK 0 14.049 2.033 -0.985 0.00 0.00 C+0 HETATM 75 O UNK 0 14.157 1.065 -1.763 0.00 0.00 O+0 HETATM 76 C UNK 0 15.073 3.069 -0.931 0.00 0.00 C+0 HETATM 77 C UNK 0 16.280 2.871 -1.797 0.00 0.00 C+0 HETATM 78 N UNK 0 17.209 4.021 -1.569 0.00 0.00 N+0 HETATM 79 C UNK 0 16.034 2.842 -3.235 0.00 0.00 C+0 HETATM 80 O UNK 0 16.483 3.761 -3.999 0.00 0.00 O+0 HETATM 81 O UNK 0 15.320 1.848 -3.864 0.00 0.00 O+0 HETATM 82 C UNK 0 11.678 0.420 1.182 0.00 0.00 C+0 HETATM 83 O UNK 0 11.360 1.417 2.120 0.00 0.00 O+0 HETATM 84 C UNK 0 12.779 -0.429 1.626 0.00 0.00 C+0 HETATM 85 C UNK 0 13.643 -1.097 0.795 0.00 0.00 C+0 HETATM 86 C UNK 0 14.666 -1.859 1.311 0.00 0.00 C+0 HETATM 87 C UNK 0 14.844 -1.965 2.684 0.00 0.00 C+0 HETATM 88 O UNK 0 15.882 -2.740 3.172 0.00 0.00 O+0 HETATM 89 C UNK 0 13.978 -1.295 3.524 0.00 0.00 C+0 HETATM 90 C UNK 0 12.958 -0.536 3.008 0.00 0.00 C+0 HETATM 91 C UNK 0 0.882 -2.179 -0.261 0.00 0.00 C+0 HETATM 92 C UNK 0 1.165 -3.084 0.905 0.00 0.00 C+0 HETATM 93 O UNK 0 -0.356 -2.414 -0.795 0.00 0.00 O+0 HETATM 94 C UNK 0 -3.127 1.213 1.388 0.00 0.00 C+0 HETATM 95 O UNK 0 -2.433 1.839 0.313 0.00 0.00 O+0 HETATM 96 C UNK 0 -2.774 1.786 -1.000 0.00 0.00 C+0 HETATM 97 O UNK 0 -1.965 1.343 -1.850 0.00 0.00 O+0 HETATM 98 C UNK 0 -4.115 2.254 -1.451 0.00 0.00 C+0 HETATM 99 C UNK 0 -4.017 2.851 -2.863 0.00 0.00 C+0 HETATM 100 O UNK 0 -3.101 2.122 -3.626 0.00 0.00 O+0 HETATM 101 H UNK 0 -1.323 4.692 -2.611 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.216 5.314 -4.022 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.831 3.578 -3.947 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.222 4.975 -2.957 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.353 4.027 -0.763 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.500 5.406 -0.770 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.768 2.217 -0.764 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.451 5.109 -0.318 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.837 4.447 -1.839 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.145 3.057 -3.208 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.429 2.590 -4.086 0.00 0.00 H+0 HETATM 112 H UNK 0 -12.435 3.268 -2.740 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.059 4.384 -0.560 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.829 4.837 0.293 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.989 3.865 1.464 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.500 -0.271 2.211 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.734 1.734 1.742 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.632 -0.597 2.821 0.00 0.00 H+0 HETATM 119 H UNK 0 -10.370 -1.210 1.672 0.00 0.00 H+0 HETATM 120 H UNK 0 -11.761 -0.159 1.091 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.859 -0.039 4.098 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.053 1.274 4.167 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.329 1.722 4.060 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.077 0.156 -0.021 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.151 -0.905 -0.961 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.789 -3.207 -1.789 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.592 -1.881 -2.673 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.186 -1.710 -2.615 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.132 -3.072 -1.568 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.258 -5.147 0.245 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.393 -6.421 1.657 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.316 -4.727 0.251 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.937 -2.182 1.107 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.287 -1.391 0.203 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.631 -3.287 0.235 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.797 -5.612 0.055 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.334 -4.834 1.656 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.036 -4.860 1.129 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.739 -4.835 -2.387 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.485 -5.231 -2.288 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.376 -3.044 2.571 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.597 0.604 2.754 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.706 -0.731 0.077 0.00 0.00 H+0 HETATM 144 H UNK 0 1.057 -0.143 -0.797 0.00 0.00 H+0 HETATM 145 H UNK 0 2.536 -0.960 1.665 0.00 0.00 H+0 HETATM 146 H UNK 0 4.930 0.300 1.486 0.00 0.00 H+0 HETATM 147 H UNK 0 5.192 -2.417 0.072 0.00 0.00 H+0 HETATM 148 H UNK 0 4.339 -2.182 1.631 0.00 0.00 H+0 HETATM 149 H UNK 0 7.327 -1.627 1.059 0.00 0.00 H+0 HETATM 150 H UNK 0 6.695 -3.049 1.892 0.00 0.00 H+0 HETATM 151 H UNK 0 8.549 -1.569 3.297 0.00 0.00 H+0 HETATM 152 H UNK 0 5.771 -0.331 -1.311 0.00 0.00 H+0 HETATM 153 H UNK 0 8.099 1.994 -1.442 0.00 0.00 H+0 HETATM 154 H UNK 0 8.554 0.406 -3.203 0.00 0.00 H+0 HETATM 155 H UNK 0 6.826 0.497 -2.848 0.00 0.00 H+0 HETATM 156 H UNK 0 8.813 -1.433 -2.046 0.00 0.00 H+0 HETATM 157 H UNK 0 9.684 -0.396 -0.510 0.00 0.00 H+0 HETATM 158 H UNK 0 12.127 0.216 -0.888 0.00 0.00 H+0 HETATM 159 H UNK 0 12.782 2.870 0.487 0.00 0.00 H+0 HETATM 160 H UNK 0 14.651 4.078 -1.242 0.00 0.00 H+0 HETATM 161 H UNK 0 15.351 3.245 0.139 0.00 0.00 H+0 HETATM 162 H UNK 0 16.840 1.990 -1.429 0.00 0.00 H+0 HETATM 163 H UNK 0 16.929 4.508 -0.689 0.00 0.00 H+0 HETATM 164 H UNK 0 18.174 3.705 -1.431 0.00 0.00 H+0 HETATM 165 H UNK 0 15.507 1.550 -4.815 0.00 0.00 H+0 HETATM 166 H UNK 0 10.773 -0.212 1.123 0.00 0.00 H+0 HETATM 167 H UNK 0 11.284 2.311 1.738 0.00 0.00 H+0 HETATM 168 H UNK 0 13.542 -1.053 -0.255 0.00 0.00 H+0 HETATM 169 H UNK 0 15.321 -2.374 0.625 0.00 0.00 H+0 HETATM 170 H UNK 0 15.668 -3.734 3.347 0.00 0.00 H+0 HETATM 171 H UNK 0 14.128 -1.388 4.609 0.00 0.00 H+0 HETATM 172 H UNK 0 12.299 -0.023 3.695 0.00 0.00 H+0 HETATM 173 H UNK 0 1.700 -2.349 -1.018 0.00 0.00 H+0 HETATM 174 H UNK 0 2.251 -3.232 0.979 0.00 0.00 H+0 HETATM 175 H UNK 0 0.714 -4.086 0.777 0.00 0.00 H+0 HETATM 176 H UNK 0 0.841 -2.600 1.855 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.474 -3.396 -0.852 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.129 0.823 1.084 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.313 1.992 2.148 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.899 1.500 -1.370 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.025 2.858 -3.326 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.361 1.174 -3.707 0.00 0.00 H+0 CONECT 1 2 101 102 103 CONECT 2 1 3 99 104 CONECT 3 2 4 105 106 CONECT 4 3 5 98 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 15 107 CONECT 8 7 9 108 109 CONECT 9 8 10 14 CONECT 10 9 11 110 CONECT 11 10 12 111 CONECT 12 11 13 112 CONECT 13 12 14 113 CONECT 14 13 9 114 CONECT 15 7 16 115 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 116 CONECT 19 18 20 21 117 CONECT 20 19 118 119 120 CONECT 21 19 121 122 123 CONECT 22 18 23 124 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 37 125 CONECT 26 25 27 126 127 CONECT 27 26 28 36 CONECT 28 27 29 128 CONECT 29 28 30 129 CONECT 30 29 31 36 CONECT 31 30 32 130 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 131 CONECT 35 34 36 132 CONECT 36 35 27 30 CONECT 37 25 38 133 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 46 134 CONECT 41 40 42 43 135 CONECT 42 41 136 137 138 CONECT 43 41 44 45 CONECT 44 43 139 140 CONECT 45 43 CONECT 46 40 47 141 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 94 142 CONECT 50 49 51 143 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 91 144 CONECT 54 53 55 145 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 63 146 CONECT 58 57 59 147 148 CONECT 59 58 60 149 150 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 151 CONECT 63 57 64 152 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 69 153 CONECT 67 66 68 154 155 CONECT 68 67 156 CONECT 69 66 70 157 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 82 158 CONECT 73 72 74 159 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 160 161 CONECT 77 76 78 79 162 CONECT 78 77 163 164 CONECT 79 77 80 81 CONECT 80 79 CONECT 81 79 165 CONECT 82 72 83 84 166 CONECT 83 82 167 CONECT 84 82 85 90 CONECT 85 84 86 168 CONECT 86 85 87 169 CONECT 87 86 88 89 CONECT 88 87 170 CONECT 89 87 90 171 CONECT 90 89 84 172 CONECT 91 53 92 93 173 CONECT 92 91 174 175 176 CONECT 93 91 177 CONECT 94 49 95 178 179 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 4 180 CONECT 99 98 100 2 181 CONECT 100 99 182 CONECT 101 1 CONECT 102 1 CONECT 103 1 CONECT 104 2 CONECT 105 3 CONECT 106 3 CONECT 107 7 CONECT 108 8 CONECT 109 8 CONECT 110 10 CONECT 111 11 CONECT 112 12 CONECT 113 13 CONECT 114 14 CONECT 115 15 CONECT 116 18 CONECT 117 19 CONECT 118 20 CONECT 119 20 CONECT 120 20 CONECT 121 21 CONECT 122 21 CONECT 123 21 CONECT 124 22 CONECT 125 25 CONECT 126 26 CONECT 127 26 CONECT 128 28 CONECT 129 29 CONECT 130 31 CONECT 131 34 CONECT 132 35 CONECT 133 37 CONECT 134 40 CONECT 135 41 CONECT 136 42 CONECT 137 42 CONECT 138 42 CONECT 139 44 CONECT 140 44 CONECT 141 46 CONECT 142 49 CONECT 143 50 CONECT 144 53 CONECT 145 54 CONECT 146 57 CONECT 147 58 CONECT 148 58 CONECT 149 59 CONECT 150 59 CONECT 151 62 CONECT 152 63 CONECT 153 66 CONECT 154 67 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 72 CONECT 159 73 CONECT 160 76 CONECT 161 76 CONECT 162 77 CONECT 163 78 CONECT 164 78 CONECT 165 81 CONECT 166 82 CONECT 167 83 CONECT 168 85 CONECT 169 86 CONECT 170 88 CONECT 171 89 CONECT 172 90 CONECT 173 91 CONECT 174 92 CONECT 175 92 CONECT 176 92 CONECT 177 93 CONECT 178 94 CONECT 179 94 CONECT 180 98 CONECT 181 99 CONECT 182 100 MASTER 0 0 0 0 0 0 0 0 182 0 374 0 END SMILES for NP0020456 (Omnipeptin)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])[C@]([H])(O[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C(Cl)=C([H])C([H])=C12)[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0020456 (Omnipeptin)InChI=1S/C64H82ClN13O22/c1-27(2)46-58(92)71-41(19-31-9-7-6-8-10-31)62(96)78-24-28(3)51(85)50(78)64(99)100-26-43(57(91)76-47(29(4)53(67)87)59(93)70-40(55(89)75-46)20-33-23-68-39-21-34(65)13-16-36(33)39)73-60(94)48(30(5)80)77-54(88)38(17-18-45(83)84)69-56(90)42(25-79)72-61(95)49(74-44(82)22-37(66)63(97)98)52(86)32-11-14-35(81)15-12-32/h6-16,21,23,27-30,37-38,40-43,46-52,68,79-81,85-86H,17-20,22,24-26,66H2,1-5H3,(H2,67,87)(H,69,90)(H,70,93)(H,71,92)(H,72,95)(H,73,94)(H,74,82)(H,75,89)(H,76,91)(H,77,88)(H,83,84)(H,97,98)/t28-,29-,30-,37+,38-,40+,41+,42+,43+,46-,47+,48+,49+,50+,51-,52-/m1/s1 3D Structure for NP0020456 (Omnipeptin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H82ClN13O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1420.8800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1419.53859 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1S,2R)-1-{[(4S,7S,10S,13R,16S,20R,21R,21aS)-16-benzyl-7-[(1R)-1-carbamoylethyl]-10-[(6-chloro-1H-indol-3-yl)methyl]-21-hydroxy-20-methyl-1,5,8,11,14,17-hexaoxo-13-(propan-2-yl)-icosahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(3S)-3-amino-3-carboxypropanamido]-3-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1S,2R)-1-{[(4S,7S,10S,13R,16S,20R,21R,21aS)-16-benzyl-7-[(1R)-1-carbamoylethyl]-10-[(6-chloro-1H-indol-3-yl)methyl]-21-hydroxy-13-isopropyl-20-methyl-1,5,8,11,14,17-hexaoxo-tetradecahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(3S)-3-amino-3-carboxypropanamido]-3-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(O)[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](N)C(O)=O)C(O)C1=CC=C(O)C=C1)C(=O)N[C@H]1COC(=O)[C@@H]2C(O)C(C)CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](NC(=O)[C@H](CC2=CNC3=C2C=CC(Cl)=C3)NC(=O)[C@@H](NC1=O)C(C)C(N)=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H82ClN13O22/c1-27(2)46-58(92)71-41(19-31-9-7-6-8-10-31)62(96)78-24-28(3)51(85)50(78)64(99)100-26-43(57(91)76-47(29(4)53(67)87)59(93)70-40(55(89)75-46)20-33-23-68-39-21-34(65)13-16-36(33)39)73-60(94)48(30(5)80)77-54(88)38(17-18-45(83)84)69-56(90)42(25-79)72-61(95)49(74-44(82)22-37(66)63(97)98)52(86)32-11-14-35(81)15-12-32/h6-16,21,23,27-30,37-38,40-43,46-52,68,79-81,85-86H,17-20,22,24-26,66H2,1-5H3,(H2,67,87)(H,69,90)(H,70,93)(H,71,92)(H,72,95)(H,73,94)(H,74,82)(H,75,89)(H,76,91)(H,77,88)(H,83,84)(H,97,98)/t28?,29?,30?,37-,38+,40-,41-,42-,43-,46+,47-,48-,49-,50-,51?,52?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TVZYKKNRWFVGID-XMQDSMCMSA-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 | NPA027196 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683589 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
