Showing NP-Card for Antagonistic factor (NP0006105)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:10:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006105 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Antagonistic factor | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6R,9S,12S,17S,20S,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-5,8,11,16,19,22-hexahydroxy-17-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,15,18,21-hexaazacyclotricosa-4,7,10,15,18,21-hexaen-12-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Antagonistic factor is found in Paenibacillus sp. Antagonistic factor was first documented in 2005 (PMID: 16269674). Based on a literature review very few articles have been published on N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6R,9S,12S,17S,20S,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-5,8,11,16,19,22-hexahydroxy-17-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,15,18,21-hexaazacyclotricosa-4,7,10,15,18,21-hexaen-12-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006105 (Antagonistic factor)
Mrv1652307012119033D
182183 0 0 0 0 999 V2000
17.7293 -2.6120 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5226 -1.8886 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2333 -0.4333 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1477 0.0738 -2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8747 -0.1176 0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6565 -0.6073 1.3929 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2868 -0.1459 1.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2060 -0.6330 1.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8842 -0.2232 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8331 0.1751 2.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7415 -0.2988 0.7366 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4444 0.0896 1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3370 1.6150 1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4305 1.9893 -0.3980 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6926 1.5828 -0.9756 N 0 0 1 0 0 0 0 0 0 0 0 0
8.3038 -0.5055 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 -1.2184 -0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9653 -0.3290 0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8338 -0.9134 0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6918 -0.0063 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8021 0.9951 1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 -0.1758 -0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 0.7390 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3522 1.7803 -1.2572 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2097 1.1860 -2.6288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0432 0.4247 -2.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 0.0755 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 -1.2088 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 0.6661 0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -0.0769 0.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7640 -0.0972 1.9235 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1328 -0.6675 2.1286 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0095 -2.1098 2.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3129 -2.8828 3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 -3.8889 3.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 -2.5692 4.2979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9434 -2.6996 5.7426 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0375 -2.2895 6.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 -3.9656 6.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 -3.5000 4.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4986 -3.4232 3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1883 -4.4499 2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8140 -2.1936 2.3108 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2008 -1.6963 2.6157 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2704 -1.3846 4.1175 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0070 -2.6237 4.8706 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.4859 -2.3226 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2611 -2.8331 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8341 -3.8511 -0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5743 -2.3421 -0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5470 -3.5224 -0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9459 -3.1083 -0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3140 -1.9557 -0.0359 N 0 0 1 0 0 0 0 0 0 0 0 0
-8.6301 -2.1295 -2.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8067 -1.5134 -2.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1994 -2.2025 -3.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4752 -0.0588 -2.9239 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3141 0.4529 -4.3235 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4867 0.3764 -5.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0867 -0.9372 -5.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2452 1.0889 -6.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3392 0.1605 -2.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 1.1953 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 0.8657 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3385 2.6221 -1.3195 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6949 2.9983 -0.7086 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9572 4.4331 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5428 5.2510 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7702 6.6059 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3863 7.1779 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7955 6.3571 -2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5694 4.9785 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3027 3.5068 -0.9298 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1516 3.3963 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 4.0362 0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 2.6721 -0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9382 3.5516 -1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4362 3.9752 -2.5174 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7198 2.9440 -3.4533 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.9648 1.3984 -1.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4741 0.1907 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 -0.8544 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5154 -2.2012 1.0485 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4321 -3.0049 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7027 -2.9510 0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8869 -1.9915 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0263 -3.4651 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7370 -3.1525 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6274 -2.3740 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3805 -2.0311 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0474 0.1487 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1532 -0.0726 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8463 1.1288 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3824 -0.5780 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6564 0.9826 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1377 -0.5843 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6046 -1.7365 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3804 -0.2605 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1504 -0.5321 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2761 0.9627 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2621 -1.7304 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3506 -0.1507 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8516 -0.6357 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4674 -0.0908 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1816 2.1043 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3956 1.9413 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5727 1.6423 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3898 3.1046 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5942 1.4275 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4307 2.2926 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7570 0.2348 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 -1.2071 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 -0.9600 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 1.3422 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 2.3626 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5444 2.5248 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 0.6297 -2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 2.0675 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1880 0.8093 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1246 -0.5806 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 1.6978 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0519 -1.1615 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -0.6705 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 0.9552 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 -0.2885 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 -0.3939 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 -2.5877 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 -1.5229 4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0958 -1.9762 5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -2.0697 7.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7442 -3.1403 6.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 -1.3660 6.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 -3.9398 6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5605 -4.3353 4.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 -1.3959 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4226 -0.7453 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0044 -2.3906 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2637 -1.0531 4.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5248 -0.6554 4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8246 -2.4363 5.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8029 -3.2835 4.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 -1.9978 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9337 -1.4398 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1919 -4.4129 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6436 -3.8028 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9762 -2.8230 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6014 -3.9567 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2705 -1.6250 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0835 -2.1962 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3988 0.4421 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5186 -0.2179 -4.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8295 1.4531 -4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3014 1.0035 -4.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4662 -1.6476 -6.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6247 -1.4038 -4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9478 -0.7186 -6.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7026 2.0544 -6.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7618 0.4315 -7.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2448 1.3802 -6.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5166 -0.5236 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5278 2.7865 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6097 2.6985 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4889 2.3735 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0581 4.8073 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4540 7.2656 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5621 8.2428 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2770 6.8133 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8947 4.3686 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4587 4.5123 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4006 2.6034 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7133 4.4595 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 3.0317 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 4.5904 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2915 4.6818 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 3.1766 -4.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 2.4491 -3.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 1.3505 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2659 -1.8809 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 -2.6166 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 -4.0722 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4816 -3.0245 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7868 -3.4334 0.1390 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 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
12 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
43 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
65 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
76 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
19 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
81 30 1 0 0 0 0
72 67 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
2 90 1 0 0 0 0
3 91 1 1 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
7 99 1 0 0 0 0
7100 1 0 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
11103 1 0 0 0 0
12104 1 1 0 0 0
13105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 6 0 0 0
22113 1 0 0 0 0
23114 1 1 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
26119 1 0 0 0 0
26120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 6 0 0 0
31123 1 0 0 0 0
31124 1 0 0 0 0
32125 1 0 0 0 0
32126 1 0 0 0 0
33127 1 0 0 0 0
36128 1 6 0 0 0
37129 1 6 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
39133 1 0 0 0 0
40134 1 0 0 0 0
43135 1 1 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
45138 1 0 0 0 0
45139 1 0 0 0 0
46140 1 0 0 0 0
46141 1 0 0 0 0
47142 1 0 0 0 0
50143 1 1 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
52146 1 0 0 0 0
52147 1 0 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
57150 1 1 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
59153 1 1 0 0 0
60154 1 0 0 0 0
60155 1 0 0 0 0
60156 1 0 0 0 0
61157 1 0 0 0 0
61158 1 0 0 0 0
61159 1 0 0 0 0
62160 1 0 0 0 0
65161 1 6 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
68164 1 0 0 0 0
69165 1 0 0 0 0
70166 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 1 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
78173 1 0 0 0 0
78174 1 0 0 0 0
79175 1 0 0 0 0
79176 1 0 0 0 0
80177 1 0 0 0 0
83178 1 1 0 0 0
84179 1 0 0 0 0
84180 1 0 0 0 0
84181 1 0 0 0 0
85182 1 0 0 0 0
M END
3D MOL for NP0006105 (Antagonistic factor)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
17.7293 -2.6120 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5226 -1.8886 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2333 -0.4333 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1477 0.0738 -2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8747 -0.1176 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6565 -0.6073 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2868 -0.1459 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2060 -0.6330 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8842 -0.2232 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8331 0.1751 2.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7415 -0.2988 0.7366 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4444 0.0896 1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3370 1.6150 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4305 1.9893 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6926 1.5828 -0.9756 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3038 -0.5055 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 -1.2184 -0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9653 -0.3290 0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8338 -0.9134 0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6918 -0.0063 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8021 0.9951 1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 -0.1758 -0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 0.7390 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3522 1.7803 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2097 1.1860 -2.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 0.4247 -2.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 0.0755 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 -1.2088 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 0.6661 0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -0.0769 0.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7640 -0.0972 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 -0.6675 2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0095 -2.1098 2.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3129 -2.8828 3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 -3.8889 3.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 -2.5692 4.2979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9434 -2.6996 5.7426 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0375 -2.2895 6.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 -3.9656 6.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 -3.5000 4.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4986 -3.4232 3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1883 -4.4499 2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8140 -2.1936 2.3108 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2008 -1.6963 2.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2704 -1.3846 4.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0070 -2.6237 4.8706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4859 -2.3226 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2611 -2.8331 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8341 -3.8511 -0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5743 -2.3421 -0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5470 -3.5224 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9459 -3.1083 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3140 -1.9557 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6301 -2.1295 -2.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8067 -1.5134 -2.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1994 -2.2025 -3.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4752 -0.0588 -2.9239 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3141 0.4529 -4.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4867 0.3764 -5.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0867 -0.9372 -5.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2452 1.0889 -6.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3392 0.1605 -2.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 1.1953 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 0.8657 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3385 2.6221 -1.3195 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6949 2.9983 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9572 4.4331 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5428 5.2510 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7702 6.6059 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3863 7.1779 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7955 6.3571 -2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5694 4.9785 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3027 3.5068 -0.9298 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1516 3.3963 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 4.0362 0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 2.6721 -0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9382 3.5516 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 3.9752 -2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 2.9440 -3.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 1.3984 -1.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4741 0.1907 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 -0.8544 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5154 -2.2012 1.0485 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4321 -3.0049 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7027 -2.9510 0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8869 -1.9915 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0263 -3.4651 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7370 -3.1525 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6274 -2.3740 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3805 -2.0311 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0474 0.1487 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1532 -0.0726 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8463 1.1288 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3824 -0.5780 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6564 0.9826 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1377 -0.5843 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6046 -1.7365 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3804 -0.2605 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1504 -0.5321 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2761 0.9627 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2621 -1.7304 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3506 -0.1507 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8516 -0.6357 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4674 -0.0908 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1816 2.1043 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3956 1.9413 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5727 1.6423 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3898 3.1046 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5942 1.4275 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4307 2.2926 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7570 0.2348 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 -1.2071 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 -0.9600 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 1.3422 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 2.3626 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5444 2.5248 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 0.6297 -2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 2.0675 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1880 0.8093 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1246 -0.5806 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 1.6978 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0519 -1.1615 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -0.6705 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 0.9552 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 -0.2885 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 -0.3939 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 -2.5877 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 -1.5229 4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0958 -1.9762 5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -2.0697 7.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7442 -3.1403 6.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 -1.3660 6.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 -3.9398 6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5605 -4.3353 4.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 -1.3959 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4226 -0.7453 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0044 -2.3906 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2637 -1.0531 4.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5248 -0.6554 4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8246 -2.4363 5.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8029 -3.2835 4.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 -1.9978 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9337 -1.4398 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1919 -4.4129 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6436 -3.8028 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9762 -2.8230 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6014 -3.9567 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2705 -1.6250 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0835 -2.1962 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3988 0.4421 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5186 -0.2179 -4.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8295 1.4531 -4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3014 1.0035 -4.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4662 -1.6476 -6.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6247 -1.4038 -4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9478 -0.7186 -6.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7026 2.0544 -6.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7618 0.4315 -7.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2448 1.3802 -6.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5166 -0.5236 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5278 2.7865 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6097 2.6985 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4889 2.3735 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0581 4.8073 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4540 7.2656 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5621 8.2428 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2770 6.8133 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8947 4.3686 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4587 4.5123 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4006 2.6034 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7133 4.4595 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 3.0317 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 4.5904 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2915 4.6818 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 3.1766 -4.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 2.4491 -3.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 1.3505 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2659 -1.8809 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 -2.6166 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 -4.0722 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4816 -3.0245 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7868 -3.4334 0.1390 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
12 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
23 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
36 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 1 0
43 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
50 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
57 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
70 71 1 0
71 72 2 0
65 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
76 80 1 0
80 81 1 0
81 82 2 0
19 83 1 0
83 84 1 0
83 85 1 0
81 30 1 0
72 67 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
2 90 1 0
3 91 1 1
4 92 1 0
4 93 1 0
4 94 1 0
5 95 1 0
5 96 1 0
6 97 1 0
6 98 1 0
7 99 1 0
7100 1 0
8101 1 0
8102 1 0
11103 1 0
12104 1 1
13105 1 0
13106 1 0
14107 1 0
14108 1 0
15109 1 0
15110 1 0
18111 1 0
19112 1 6
22113 1 0
23114 1 1
24115 1 0
24116 1 0
25117 1 0
25118 1 0
26119 1 0
26120 1 0
29121 1 0
30122 1 6
31123 1 0
31124 1 0
32125 1 0
32126 1 0
33127 1 0
36128 1 6
37129 1 6
38130 1 0
38131 1 0
38132 1 0
39133 1 0
40134 1 0
43135 1 1
44136 1 0
44137 1 0
45138 1 0
45139 1 0
46140 1 0
46141 1 0
47142 1 0
50143 1 1
51144 1 0
51145 1 0
52146 1 0
52147 1 0
53148 1 0
53149 1 0
57150 1 1
58151 1 0
58152 1 0
59153 1 1
60154 1 0
60155 1 0
60156 1 0
61157 1 0
61158 1 0
61159 1 0
62160 1 0
65161 1 6
66162 1 0
66163 1 0
68164 1 0
69165 1 0
70166 1 0
71167 1 0
72168 1 0
73169 1 0
76170 1 1
77171 1 0
77172 1 0
78173 1 0
78174 1 0
79175 1 0
79176 1 0
80177 1 0
83178 1 1
84179 1 0
84180 1 0
84181 1 0
85182 1 0
M END
3D SDF for NP0006105 (Antagonistic factor)
Mrv1652307012119033D
182183 0 0 0 0 999 V2000
17.7293 -2.6120 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5226 -1.8886 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2333 -0.4333 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1477 0.0738 -2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8747 -0.1176 0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6565 -0.6073 1.3929 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2868 -0.1459 1.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2060 -0.6330 1.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8842 -0.2232 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8331 0.1751 2.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7415 -0.2988 0.7366 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4444 0.0896 1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3370 1.6150 1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4305 1.9893 -0.3980 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6926 1.5828 -0.9756 N 0 0 1 0 0 0 0 0 0 0 0 0
8.3038 -0.5055 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 -1.2184 -0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9653 -0.3290 0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8338 -0.9134 0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6918 -0.0063 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8021 0.9951 1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 -0.1758 -0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 0.7390 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3522 1.7803 -1.2572 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2097 1.1860 -2.6288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0432 0.4247 -2.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 0.0755 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 -1.2088 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 0.6661 0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -0.0769 0.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7640 -0.0972 1.9235 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1328 -0.6675 2.1286 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0095 -2.1098 2.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3129 -2.8828 3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 -3.8889 3.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 -2.5692 4.2979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9434 -2.6996 5.7426 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0375 -2.2895 6.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 -3.9656 6.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 -3.5000 4.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4986 -3.4232 3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1883 -4.4499 2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8140 -2.1936 2.3108 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2008 -1.6963 2.6157 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2704 -1.3846 4.1175 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0070 -2.6237 4.8706 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.4859 -2.3226 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2611 -2.8331 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8341 -3.8511 -0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5743 -2.3421 -0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5470 -3.5224 -0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9459 -3.1083 -0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3140 -1.9557 -0.0359 N 0 0 1 0 0 0 0 0 0 0 0 0
-8.6301 -2.1295 -2.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8067 -1.5134 -2.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1994 -2.2025 -3.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4752 -0.0588 -2.9239 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3141 0.4529 -4.3235 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4867 0.3764 -5.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0867 -0.9372 -5.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2452 1.0889 -6.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3392 0.1605 -2.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 1.1953 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 0.8657 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3385 2.6221 -1.3195 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6949 2.9983 -0.7086 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9572 4.4331 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5428 5.2510 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7702 6.6059 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3863 7.1779 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7955 6.3571 -2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5694 4.9785 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3027 3.5068 -0.9298 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1516 3.3963 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 4.0362 0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 2.6721 -0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9382 3.5516 -1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4362 3.9752 -2.5174 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7198 2.9440 -3.4533 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.9648 1.3984 -1.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4741 0.1907 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 -0.8544 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5154 -2.2012 1.0485 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4321 -3.0049 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7027 -2.9510 0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8869 -1.9915 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0263 -3.4651 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7370 -3.1525 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6274 -2.3740 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3805 -2.0311 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0474 0.1487 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1532 -0.0726 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8463 1.1288 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3824 -0.5780 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6564 0.9826 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1377 -0.5843 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6046 -1.7365 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3804 -0.2605 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1504 -0.5321 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2761 0.9627 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2621 -1.7304 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3506 -0.1507 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8516 -0.6357 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4674 -0.0908 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1816 2.1043 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3956 1.9413 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5727 1.6423 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3898 3.1046 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5942 1.4275 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4307 2.2926 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7570 0.2348 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 -1.2071 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 -0.9600 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 1.3422 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 2.3626 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5444 2.5248 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 0.6297 -2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 2.0675 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1880 0.8093 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1246 -0.5806 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 1.6978 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0519 -1.1615 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -0.6705 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 0.9552 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 -0.2885 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 -0.3939 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 -2.5877 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 -1.5229 4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0958 -1.9762 5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -2.0697 7.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7442 -3.1403 6.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 -1.3660 6.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 -3.9398 6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5605 -4.3353 4.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 -1.3959 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4226 -0.7453 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0044 -2.3906 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2637 -1.0531 4.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5248 -0.6554 4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8246 -2.4363 5.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8029 -3.2835 4.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 -1.9978 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9337 -1.4398 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1919 -4.4129 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6436 -3.8028 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9762 -2.8230 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6014 -3.9567 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2705 -1.6250 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0835 -2.1962 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3988 0.4421 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5186 -0.2179 -4.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8295 1.4531 -4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3014 1.0035 -4.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4662 -1.6476 -6.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6247 -1.4038 -4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9478 -0.7186 -6.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7026 2.0544 -6.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7618 0.4315 -7.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2448 1.3802 -6.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5166 -0.5236 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5278 2.7865 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6097 2.6985 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4889 2.3735 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0581 4.8073 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4540 7.2656 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5621 8.2428 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2770 6.8133 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8947 4.3686 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4587 4.5123 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4006 2.6034 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7133 4.4595 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 3.0317 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 4.5904 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2915 4.6818 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 3.1766 -4.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 2.4491 -3.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 1.3505 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2659 -1.8809 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 -2.6166 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 -4.0722 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4816 -3.0245 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7868 -3.4334 0.1390 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 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
12 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
43 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
65 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
76 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
19 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
81 30 1 0 0 0 0
72 67 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
2 90 1 0 0 0 0
3 91 1 1 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
7 99 1 0 0 0 0
7100 1 0 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
11103 1 0 0 0 0
12104 1 1 0 0 0
13105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 6 0 0 0
22113 1 0 0 0 0
23114 1 1 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
26119 1 0 0 0 0
26120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 6 0 0 0
31123 1 0 0 0 0
31124 1 0 0 0 0
32125 1 0 0 0 0
32126 1 0 0 0 0
33127 1 0 0 0 0
36128 1 6 0 0 0
37129 1 6 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
39133 1 0 0 0 0
40134 1 0 0 0 0
43135 1 1 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
45138 1 0 0 0 0
45139 1 0 0 0 0
46140 1 0 0 0 0
46141 1 0 0 0 0
47142 1 0 0 0 0
50143 1 1 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
52146 1 0 0 0 0
52147 1 0 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
57150 1 1 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
59153 1 1 0 0 0
60154 1 0 0 0 0
60155 1 0 0 0 0
60156 1 0 0 0 0
61157 1 0 0 0 0
61158 1 0 0 0 0
61159 1 0 0 0 0
62160 1 0 0 0 0
65161 1 6 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
68164 1 0 0 0 0
69165 1 0 0 0 0
70166 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 1 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
78173 1 0 0 0 0
78174 1 0 0 0 0
79175 1 0 0 0 0
79176 1 0 0 0 0
80177 1 0 0 0 0
83178 1 1 0 0 0
84179 1 0 0 0 0
84180 1 0 0 0 0
84181 1 0 0 0 0
85182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006105
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[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)O[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H97N15O14/c1-7-32(4)13-11-12-16-44(74)63-36(17-23-57)50(78)71-46(34(6)73)55(83)67-38(19-25-59)47(75)65-40-22-28-62-54(82)45(33(5)72)70-51(79)39(20-26-60)66-53(81)43(21-27-61)85-56(84)42(29-31(2)3)69-52(80)41(30-35-14-9-8-10-15-35)68-48(76)37(18-24-58)64-49(40)77/h8-10,14-15,31-34,36-43,45-46,72-73H,7,11-13,16-30,57-61H2,1-6H3,(H,62,82)(H,63,74)(H,64,77)(H,65,75)(H,66,81)(H,67,83)(H,68,76)(H,69,80)(H,70,79)(H,71,78)/t32-,33-,34-,36+,37+,38+,39+,40+,41-,42+,43+,45+,46+/m1/s1
> <INCHI_KEY>
XQSWLVKQKZHBSA-BBZQIQDCSA-N
> <FORMULA>
C56H97N15O14
> <MOLECULAR_WEIGHT>
1204.483
> <EXACT_MASS>
1203.733942863
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
130.62514809667368
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6R)-N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6R,9S,12S,17S,20S,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1-oxa-4,7,10,15,18,21-hexaazacyclotricosan-12-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide
> <ALOGPS_LOGP>
-0.90
> <JCHEM_LOGP>
-6.722070010772059
> <ALOGPS_LOGS>
-4.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
12.01087417682008
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.54490378499002
> <JCHEM_PKA_STRONGEST_BASIC>
10.32796934906127
> <JCHEM_POLAR_SURFACE_AREA>
487.85999999999984
> <JCHEM_REFRACTIVITY>
311.26570000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6R)-N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6R,9S,12S,17S,20S,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1-oxa-4,7,10,15,18,21-hexaazacyclotricosan-12-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006105 (Antagonistic factor)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
17.7293 -2.6120 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5226 -1.8886 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2333 -0.4333 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1477 0.0738 -2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8747 -0.1176 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6565 -0.6073 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2868 -0.1459 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2060 -0.6330 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8842 -0.2232 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8331 0.1751 2.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7415 -0.2988 0.7366 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4444 0.0896 1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3370 1.6150 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4305 1.9893 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6926 1.5828 -0.9756 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3038 -0.5055 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 -1.2184 -0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9653 -0.3290 0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8338 -0.9134 0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6918 -0.0063 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8021 0.9951 1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 -0.1758 -0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 0.7390 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3522 1.7803 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2097 1.1860 -2.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 0.4247 -2.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 0.0755 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 -1.2088 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 0.6661 0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -0.0769 0.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7640 -0.0972 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 -0.6675 2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0095 -2.1098 2.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3129 -2.8828 3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 -3.8889 3.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 -2.5692 4.2979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9434 -2.6996 5.7426 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0375 -2.2895 6.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 -3.9656 6.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 -3.5000 4.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4986 -3.4232 3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1883 -4.4499 2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8140 -2.1936 2.3108 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2008 -1.6963 2.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2704 -1.3846 4.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0070 -2.6237 4.8706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4859 -2.3226 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2611 -2.8331 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8341 -3.8511 -0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5743 -2.3421 -0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5470 -3.5224 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006105 (Antagonistic factor)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 17.729 -2.612 0.685 0.00 0.00 C+0 HETATM 2 C UNK 0 17.523 -1.889 -0.585 0.00 0.00 C+0 HETATM 3 C UNK 0 17.233 -0.433 -0.536 0.00 0.00 C+0 HETATM 4 C UNK 0 17.148 0.074 -2.022 0.00 0.00 C+0 HETATM 5 C UNK 0 15.875 -0.118 0.014 0.00 0.00 C+0 HETATM 6 C UNK 0 15.656 -0.607 1.393 0.00 0.00 C+0 HETATM 7 C UNK 0 14.287 -0.146 1.934 0.00 0.00 C+0 HETATM 8 C UNK 0 13.206 -0.633 1.018 0.00 0.00 C+0 HETATM 9 C UNK 0 11.884 -0.223 1.573 0.00 0.00 C+0 HETATM 10 O UNK 0 11.833 0.175 2.755 0.00 0.00 O+0 HETATM 11 N UNK 0 10.742 -0.299 0.737 0.00 0.00 N+0 HETATM 12 C UNK 0 9.444 0.090 1.267 0.00 0.00 C+0 HETATM 13 C UNK 0 9.337 1.615 1.042 0.00 0.00 C+0 HETATM 14 C UNK 0 9.431 1.989 -0.398 0.00 0.00 C+0 HETATM 15 N UNK 0 10.693 1.583 -0.976 0.00 0.00 N+0 HETATM 16 C UNK 0 8.304 -0.505 0.563 0.00 0.00 C+0 HETATM 17 O UNK 0 8.529 -1.218 -0.468 0.00 0.00 O+0 HETATM 18 N UNK 0 6.965 -0.329 0.970 0.00 0.00 N+0 HETATM 19 C UNK 0 5.834 -0.913 0.250 0.00 0.00 C+0 HETATM 20 C UNK 0 4.692 -0.006 0.383 0.00 0.00 C+0 HETATM 21 O UNK 0 4.802 0.995 1.183 0.00 0.00 O+0 HETATM 22 N UNK 0 3.479 -0.176 -0.325 0.00 0.00 N+0 HETATM 23 C UNK 0 2.376 0.739 -0.144 0.00 0.00 C+0 HETATM 24 C UNK 0 2.352 1.780 -1.257 0.00 0.00 C+0 HETATM 25 C UNK 0 2.210 1.186 -2.629 0.00 0.00 C+0 HETATM 26 N UNK 0 1.043 0.425 -2.872 0.00 0.00 N+0 HETATM 27 C UNK 0 1.094 0.076 0.032 0.00 0.00 C+0 HETATM 28 O UNK 0 1.116 -1.209 -0.060 0.00 0.00 O+0 HETATM 29 N UNK 0 -0.166 0.666 0.289 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.376 -0.077 0.436 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.764 -0.097 1.924 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.133 -0.668 2.129 0.00 0.00 C+0 HETATM 33 N UNK 0 -3.010 -2.110 2.211 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.313 -2.883 3.358 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.617 -3.889 3.619 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.437 -2.569 4.298 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.943 -2.700 5.743 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.037 -2.289 6.704 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.467 -3.966 6.014 0.00 0.00 O+0 HETATM 40 N UNK 0 -5.498 -3.500 4.094 0.00 0.00 N+0 HETATM 41 C UNK 0 -6.499 -3.423 3.094 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.188 -4.450 2.824 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.814 -2.194 2.311 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.201 -1.696 2.616 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.270 -1.385 4.117 0.00 0.00 C+0 HETATM 46 N UNK 0 -8.007 -2.624 4.871 0.00 0.00 N+0 HETATM 47 N UNK 0 -6.486 -2.323 0.932 0.00 0.00 N+0 HETATM 48 C UNK 0 -7.261 -2.833 -0.128 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.834 -3.851 -0.800 0.00 0.00 O+0 HETATM 50 C UNK 0 -8.574 -2.342 -0.613 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.547 -3.522 -0.404 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.946 -3.108 -0.868 0.00 0.00 C+0 HETATM 53 N UNK 0 -11.314 -1.956 -0.036 0.00 0.00 N+0 HETATM 54 O UNK 0 -8.630 -2.130 -2.008 0.00 0.00 O+0 HETATM 55 C UNK 0 -7.807 -1.513 -2.863 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.199 -2.203 -3.765 0.00 0.00 O+0 HETATM 57 C UNK 0 -7.475 -0.059 -2.924 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.314 0.453 -4.324 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.487 0.376 -5.210 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.087 -0.937 -5.512 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.245 1.089 -6.547 0.00 0.00 C+0 HETATM 62 N UNK 0 -6.339 0.161 -2.070 0.00 0.00 N+0 HETATM 63 C UNK 0 -6.181 1.195 -1.109 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.864 0.866 0.100 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.338 2.622 -1.319 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.695 2.998 -0.709 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.957 4.433 -0.848 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.543 5.251 0.204 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.770 6.606 0.102 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.386 7.178 -0.988 0.00 0.00 C+0 HETATM 71 C UNK 0 -8.796 6.357 -2.029 0.00 0.00 C+0 HETATM 72 C UNK 0 -8.569 4.979 -1.938 0.00 0.00 C+0 HETATM 73 N UNK 0 -5.303 3.507 -0.930 0.00 0.00 N+0 HETATM 74 C UNK 0 -4.152 3.396 -0.166 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.136 4.036 0.970 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.882 2.672 -0.387 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.938 3.552 -1.184 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.436 3.975 -2.517 0.00 0.00 C+0 HETATM 79 N UNK 0 -2.720 2.944 -3.453 0.00 0.00 N+0 HETATM 80 N UNK 0 -2.965 1.398 -1.004 0.00 0.00 N+0 HETATM 81 C UNK 0 -2.474 0.191 -0.464 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.131 -0.854 -0.850 0.00 0.00 O+0 HETATM 83 C UNK 0 5.515 -2.201 1.048 0.00 0.00 C+0 HETATM 84 C UNK 0 4.432 -3.005 0.419 0.00 0.00 C+0 HETATM 85 O UNK 0 6.703 -2.951 0.988 0.00 0.00 O+0 HETATM 86 H UNK 0 17.887 -1.992 1.579 0.00 0.00 H+0 HETATM 87 H UNK 0 17.026 -3.465 0.819 0.00 0.00 H+0 HETATM 88 H UNK 0 18.737 -3.152 0.575 0.00 0.00 H+0 HETATM 89 H UNK 0 16.627 -2.374 -1.105 0.00 0.00 H+0 HETATM 90 H UNK 0 18.381 -2.031 -1.299 0.00 0.00 H+0 HETATM 91 H UNK 0 18.047 0.149 -0.070 0.00 0.00 H+0 HETATM 92 H UNK 0 18.153 -0.073 -2.437 0.00 0.00 H+0 HETATM 93 H UNK 0 16.846 1.129 -1.961 0.00 0.00 H+0 HETATM 94 H UNK 0 16.382 -0.578 -2.474 0.00 0.00 H+0 HETATM 95 H UNK 0 15.656 0.983 -0.102 0.00 0.00 H+0 HETATM 96 H UNK 0 15.138 -0.584 -0.712 0.00 0.00 H+0 HETATM 97 H UNK 0 15.605 -1.736 1.339 0.00 0.00 H+0 HETATM 98 H UNK 0 16.380 -0.261 2.130 0.00 0.00 H+0 HETATM 99 H UNK 0 14.150 -0.532 2.970 0.00 0.00 H+0 HETATM 100 H UNK 0 14.276 0.963 1.995 0.00 0.00 H+0 HETATM 101 H UNK 0 13.262 -1.730 0.896 0.00 0.00 H+0 HETATM 102 H UNK 0 13.351 -0.151 0.017 0.00 0.00 H+0 HETATM 103 H UNK 0 10.852 -0.636 -0.233 0.00 0.00 H+0 HETATM 104 H UNK 0 9.467 -0.091 2.361 0.00 0.00 H+0 HETATM 105 H UNK 0 10.182 2.104 1.572 0.00 0.00 H+0 HETATM 106 H UNK 0 8.396 1.941 1.504 0.00 0.00 H+0 HETATM 107 H UNK 0 8.573 1.642 -1.013 0.00 0.00 H+0 HETATM 108 H UNK 0 9.390 3.105 -0.445 0.00 0.00 H+0 HETATM 109 H UNK 0 10.594 1.428 -1.988 0.00 0.00 H+0 HETATM 110 H UNK 0 11.431 2.293 -0.802 0.00 0.00 H+0 HETATM 111 H UNK 0 6.757 0.235 1.809 0.00 0.00 H+0 HETATM 112 H UNK 0 6.074 -1.207 -0.779 0.00 0.00 H+0 HETATM 113 H UNK 0 3.380 -0.960 -0.987 0.00 0.00 H+0 HETATM 114 H UNK 0 2.606 1.342 0.776 0.00 0.00 H+0 HETATM 115 H UNK 0 3.307 2.363 -1.252 0.00 0.00 H+0 HETATM 116 H UNK 0 1.544 2.525 -1.085 0.00 0.00 H+0 HETATM 117 H UNK 0 3.117 0.630 -2.950 0.00 0.00 H+0 HETATM 118 H UNK 0 2.175 2.067 -3.337 0.00 0.00 H+0 HETATM 119 H UNK 0 0.188 0.809 -2.447 0.00 0.00 H+0 HETATM 120 H UNK 0 1.125 -0.581 -2.986 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.200 1.698 0.387 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.052 -1.161 0.275 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.984 -0.671 2.466 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.759 0.955 2.258 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.600 -0.289 3.062 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.838 -0.394 1.317 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.662 -2.588 1.324 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.717 -1.523 4.178 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.096 -1.976 5.912 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.618 -2.070 7.714 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.744 -3.140 6.834 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.543 -1.366 6.373 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.476 -3.940 6.123 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.561 -4.335 4.732 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.149 -1.396 2.770 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.423 -0.745 2.097 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.004 -2.391 2.430 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.264 -1.053 4.434 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.525 -0.655 4.436 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.825 -2.436 5.865 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.803 -3.284 4.715 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.508 -1.998 0.635 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.934 -1.440 -0.129 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.192 -4.413 -0.933 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.644 -3.803 0.656 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.976 -2.823 -1.917 0.00 0.00 H+0 HETATM 147 H UNK 0 -11.601 -3.957 -0.603 0.00 0.00 H+0 HETATM 148 H UNK 0 -12.271 -1.625 -0.205 0.00 0.00 H+0 HETATM 149 H UNK 0 -11.084 -2.196 0.951 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.399 0.442 -2.536 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.519 -0.218 -4.799 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.830 1.453 -4.363 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.301 1.004 -4.729 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.466 -1.648 -6.089 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.625 -1.404 -4.647 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.948 -0.719 -6.232 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.703 2.054 -6.375 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.762 0.432 -7.266 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.245 1.380 -6.953 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.517 -0.524 -2.135 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.528 2.787 -2.429 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.610 2.699 0.366 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.489 2.373 -1.153 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.058 4.807 1.065 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.454 7.266 0.910 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.562 8.243 -1.060 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.277 6.813 -2.879 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.895 4.369 -2.757 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.459 4.512 -1.315 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.401 2.603 0.640 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.713 4.460 -0.589 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.977 3.032 -1.357 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.605 4.590 -2.973 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.292 4.682 -2.473 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.434 3.177 -4.157 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.875 2.449 -3.823 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.430 1.351 -1.938 0.00 0.00 H+0 HETATM 178 H UNK 0 5.266 -1.881 2.069 0.00 0.00 H+0 HETATM 179 H UNK 0 3.441 -2.617 0.722 0.00 0.00 H+0 HETATM 180 H UNK 0 4.439 -4.072 0.789 0.00 0.00 H+0 HETATM 181 H UNK 0 4.482 -3.025 -0.689 0.00 0.00 H+0 HETATM 182 H UNK 0 6.787 -3.433 0.139 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 90 CONECT 3 2 4 5 91 CONECT 4 3 92 93 94 CONECT 5 3 6 95 96 CONECT 6 5 7 97 98 CONECT 7 6 8 99 100 CONECT 8 7 9 101 102 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 103 CONECT 12 11 13 16 104 CONECT 13 12 14 105 106 CONECT 14 13 15 107 108 CONECT 15 14 109 110 CONECT 16 12 17 18 CONECT 17 16 CONECT 18 16 19 111 CONECT 19 18 20 83 112 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 113 CONECT 23 22 24 27 114 CONECT 24 23 25 115 116 CONECT 25 24 26 117 118 CONECT 26 25 119 120 CONECT 27 23 28 29 CONECT 28 27 CONECT 29 27 30 121 CONECT 30 29 31 81 122 CONECT 31 30 32 123 124 CONECT 32 31 33 125 126 CONECT 33 32 34 127 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 128 CONECT 37 36 38 39 129 CONECT 38 37 130 131 132 CONECT 39 37 133 CONECT 40 36 41 134 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 47 135 CONECT 44 43 45 136 137 CONECT 45 44 46 138 139 CONECT 46 45 140 141 CONECT 47 43 48 142 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 143 CONECT 51 50 52 144 145 CONECT 52 51 53 146 147 CONECT 53 52 148 149 CONECT 54 50 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 62 150 CONECT 58 57 59 151 152 CONECT 59 58 60 61 153 CONECT 60 59 154 155 156 CONECT 61 59 157 158 159 CONECT 62 57 63 160 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 73 161 CONECT 66 65 67 162 163 CONECT 67 66 68 72 CONECT 68 67 69 164 CONECT 69 68 70 165 CONECT 70 69 71 166 CONECT 71 70 72 167 CONECT 72 71 67 168 CONECT 73 65 74 169 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 80 170 CONECT 77 76 78 171 172 CONECT 78 77 79 173 174 CONECT 79 78 175 176 CONECT 80 76 81 177 CONECT 81 80 82 30 CONECT 82 81 CONECT 83 19 84 85 178 CONECT 84 83 179 180 181 CONECT 85 83 182 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 2 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 4 CONECT 95 5 CONECT 96 5 CONECT 97 6 CONECT 98 6 CONECT 99 7 CONECT 100 7 CONECT 101 8 CONECT 102 8 CONECT 103 11 CONECT 104 12 CONECT 105 13 CONECT 106 13 CONECT 107 14 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 18 CONECT 112 19 CONECT 113 22 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 25 CONECT 119 26 CONECT 120 26 CONECT 121 29 CONECT 122 30 CONECT 123 31 CONECT 124 31 CONECT 125 32 CONECT 126 32 CONECT 127 33 CONECT 128 36 CONECT 129 37 CONECT 130 38 CONECT 131 38 CONECT 132 38 CONECT 133 39 CONECT 134 40 CONECT 135 43 CONECT 136 44 CONECT 137 44 CONECT 138 45 CONECT 139 45 CONECT 140 46 CONECT 141 46 CONECT 142 47 CONECT 143 50 CONECT 144 51 CONECT 145 51 CONECT 146 52 CONECT 147 52 CONECT 148 53 CONECT 149 53 CONECT 150 57 CONECT 151 58 CONECT 152 58 CONECT 153 59 CONECT 154 60 CONECT 155 60 CONECT 156 60 CONECT 157 61 CONECT 158 61 CONECT 159 61 CONECT 160 62 CONECT 161 65 CONECT 162 66 CONECT 163 66 CONECT 164 68 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 73 CONECT 170 76 CONECT 171 77 CONECT 172 77 CONECT 173 78 CONECT 174 78 CONECT 175 79 CONECT 176 79 CONECT 177 80 CONECT 178 83 CONECT 179 84 CONECT 180 84 CONECT 181 84 CONECT 182 85 MASTER 0 0 0 0 0 0 0 0 182 0 366 0 END SMILES for NP0006105 (Antagonistic factor)[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[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)O[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0006105 (Antagonistic factor)InChI=1S/C56H97N15O14/c1-7-32(4)13-11-12-16-44(74)63-36(17-23-57)50(78)71-46(34(6)73)55(83)67-38(19-25-59)47(75)65-40-22-28-62-54(82)45(33(5)72)70-51(79)39(20-26-60)66-53(81)43(21-27-61)85-56(84)42(29-31(2)3)69-52(80)41(30-35-14-9-8-10-15-35)68-48(76)37(18-24-58)64-49(40)77/h8-10,14-15,31-34,36-43,45-46,72-73H,7,11-13,16-30,57-61H2,1-6H3,(H,62,82)(H,63,74)(H,64,77)(H,65,75)(H,66,81)(H,67,83)(H,68,76)(H,69,80)(H,70,79)(H,71,78)/t32-,33-,34-,36+,37+,38+,39+,40+,41-,42+,43+,45+,46+/m1/s1 3D Structure for NP0006105 (Antagonistic factor) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H97N15O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1204.4830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1203.73394 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6R)-N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6R,9S,12S,17S,20S,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1-oxa-4,7,10,15,18,21-hexaazacyclotricosan-12-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6R)-N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6R,9S,12S,17S,20S,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1-oxa-4,7,10,15,18,21-hexaazacyclotricosan-12-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H97N15O14/c1-7-32(4)13-11-12-16-44(74)63-36(17-23-57)50(78)71-46(34(6)73)55(83)67-38(19-25-59)47(75)65-40-22-28-62-54(82)45(33(5)72)70-51(79)39(20-26-60)66-53(81)43(21-27-61)85-56(84)42(29-31(2)3)69-52(80)41(30-35-14-9-8-10-15-35)68-48(76)37(18-24-58)64-49(40)77/h8-10,14-15,31-34,36-43,45-46,72-73H,7,11-13,16-30,57-61H2,1-6H3,(H,62,82)(H,63,74)(H,64,77)(H,65,75)(H,66,81)(H,67,83)(H,68,76)(H,69,80)(H,70,79)(H,71,78)/t32?,33-,34-,36+,37+,38+,39+,40+,41-,42+,43+,45+,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XQSWLVKQKZHBSA-BBZQIQDCSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic 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 | NPA008055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442595 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585350 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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