Showing NP-Card for Polymyxin Nva-E1 (NP0003852)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:24:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003852 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Polymyxin Nva-E1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Polymyxin Nva-E1 is found in Bacillus. Based on a literature review very few articles have been published on N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-12-ethyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-6-methyloctanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003852 (Polymyxin Nva-E1)
Mrv1652307012117493D
176176 0 0 0 0 999 V2000
17.1477 1.2108 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3757 -0.0742 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4319 0.1444 -0.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2840 0.5133 -2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7141 -1.1286 -1.1545 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8994 -1.6832 -0.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8309 -0.7497 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8590 -0.4101 -0.6569 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8089 0.5033 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8688 0.9002 1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7718 0.9098 -0.9867 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7136 1.8248 -0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4919 2.9874 -1.3119 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6276 4.0680 -0.7625 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3354 3.7669 -0.3498 N 0 0 1 0 0 0 0 0 0 0 0 0
7.5419 0.8880 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8764 -0.2166 0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2649 0.9662 -0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3607 -0.1783 -0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4637 0.2131 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 1.3189 1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 -0.7152 1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 -0.5761 2.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6103 -1.6237 3.1293 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4255 -3.0314 2.6790 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5183 -3.8951 3.8677 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2312 -0.2326 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 0.6337 0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -0.7912 1.9893 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 -0.4146 1.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2948 -0.7978 -0.0035 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5195 0.5247 -0.7730 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8554 0.4803 -1.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 1.4785 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 1.3089 -3.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 2.7464 -1.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8110 2.6150 0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9613 1.8866 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 3.8915 0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8845 3.5245 -2.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1610 4.0691 -2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 5.3608 -2.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4925 3.4521 -2.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4906 4.0462 -3.0868 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7620 5.4949 -2.9190 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2699 5.7773 -1.5811 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.4892 2.0130 -2.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4453 1.0842 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6794 0.1826 -2.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2712 0.8943 -0.6542 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5880 1.5953 -0.9614 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6104 1.5401 0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1985 2.1423 1.3562 N 0 0 2 0 0 0 0 0 0 0 0 0
-8.7135 1.2151 0.6102 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0211 0.5035 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0691 1.1794 2.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0809 -0.8393 2.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1420 -1.7750 1.6892 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4930 -1.2461 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7371 -1.3896 2.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0939 -2.3242 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 -3.4394 1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -2.3193 -0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7762 -2.5325 -1.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4689 -2.5875 -2.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8129 -1.3444 -3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7976 -3.7989 -3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4612 -3.0264 -0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 -3.7747 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 -5.0462 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5990 -3.4627 1.4715 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4078 -4.7202 2.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4189 -4.5047 3.4385 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3183 -5.7559 4.1701 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.8433 -2.3169 2.3011 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 -1.0315 2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 -0.2116 3.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 -0.5984 -1.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6334 0.4378 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5131 -0.9795 -2.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9789 1.9015 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8041 1.7357 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2459 0.9873 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7949 -0.3378 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0806 -0.8930 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7656 0.9703 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3142 0.1508 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2314 1.6166 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8877 0.0231 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4805 -1.8966 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0763 -0.9919 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5706 -1.9196 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4537 -2.6385 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2675 -1.2982 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2655 0.1466 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3696 0.0585 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3510 -1.3465 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6585 0.6372 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0320 2.1138 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9892 2.5974 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4846 3.4296 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2063 4.5547 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5946 4.9302 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 3.5730 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 4.2637 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8300 1.6924 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 -1.0285 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -1.6594 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 0.3986 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 -1.5551 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 -1.4149 3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -3.1832 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 -3.3321 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -4.5566 3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 -3.3311 4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -1.5244 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 0.7155 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 -1.4825 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 -1.2592 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 1.3787 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 0.5221 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -0.4865 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 3.3153 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 2.1739 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 2.4194 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 0.8113 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 1.9738 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 4.3481 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3212 3.6665 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9270 3.7442 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9742 3.9433 -4.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3794 3.4044 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9458 6.1340 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6579 5.7065 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5645 6.3640 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5801 4.9440 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5921 1.6329 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5785 -0.1953 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0429 1.2025 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4182 2.6960 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4488 2.2210 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1211 0.5626 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7338 1.7919 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2513 3.1747 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8860 2.2578 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3908 -0.6385 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0821 -2.1971 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9838 -2.6943 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4634 -0.2539 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0141 -1.8945 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1287 -1.3650 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1999 -0.9721 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 -1.2364 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4750 -1.6306 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3899 -3.3819 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5039 -2.6012 -2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7909 -0.5709 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -1.5456 -3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4104 -0.9864 -3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8445 -3.5297 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6499 -4.6172 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3908 -4.3065 -3.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 -2.9311 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 -3.2909 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 -5.0386 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 -5.5776 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 -4.2810 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 -3.7457 4.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 -6.5698 3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 -5.8008 4.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5510 -2.5462 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -1.4984 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 0.6039 -3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7211 1.4058 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 0.1119 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0331 -1.7242 -2.3138 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
57 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
71 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
19 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
76 30 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
2 85 1 0 0 0 0
3 86 1 1 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 0 0 0 0
6 93 1 0 0 0 0
7 94 1 0 0 0 0
7 95 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
11 98 1 0 0 0 0
12 99 1 1 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
18106 1 0 0 0 0
19107 1 1 0 0 0
22108 1 0 0 0 0
23109 1 1 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
25112 1 0 0 0 0
25113 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
29116 1 0 0 0 0
30117 1 6 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
32120 1 0 0 0 0
32121 1 0 0 0 0
33122 1 0 0 0 0
36123 1 1 0 0 0
37124 1 6 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 0 0 0 0
40129 1 0 0 0 0
43130 1 1 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 0 0 0 0
50138 1 1 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
52141 1 0 0 0 0
52142 1 0 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
57146 1 1 0 0 0
58147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 0 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
60152 1 0 0 0 0
63153 1 6 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
65156 1 6 0 0 0
66157 1 0 0 0 0
66158 1 0 0 0 0
66159 1 0 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
68163 1 0 0 0 0
71164 1 6 0 0 0
72165 1 0 0 0 0
72166 1 0 0 0 0
73167 1 0 0 0 0
73168 1 0 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
75171 1 0 0 0 0
78172 1 1 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
79175 1 0 0 0 0
80176 1 0 0 0 0
M END
3D MOL for NP0003852 (Polymyxin Nva-E1)
RDKit 3D
176176 0 0 0 0 0 0 0 0999 V2000
17.1477 1.2108 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3757 -0.0742 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4319 0.1444 -0.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2840 0.5133 -2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7141 -1.1286 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8994 -1.6832 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8309 -0.7497 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8590 -0.4101 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8089 0.5033 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8688 0.9002 1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7718 0.9098 -0.9867 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7136 1.8248 -0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4919 2.9874 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6276 4.0680 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3354 3.7669 -0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5419 0.8880 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8764 -0.2166 0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2649 0.9662 -0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3607 -0.1783 -0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4637 0.2131 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 1.3189 1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 -0.7152 1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 -0.5761 2.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6103 -1.6237 3.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4255 -3.0314 2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 -3.8951 3.8677 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2312 -0.2326 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 0.6337 0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -0.7912 1.9893 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 -0.4146 1.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2948 -0.7978 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 0.5247 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 0.4803 -1.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 1.4785 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 1.3089 -3.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 2.7464 -1.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8110 2.6150 0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9613 1.8866 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 3.8915 0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8845 3.5245 -2.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1610 4.0691 -2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 5.3608 -2.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4925 3.4521 -2.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4906 4.0462 -3.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7620 5.4949 -2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2699 5.7773 -1.5811 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4892 2.0130 -2.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4453 1.0842 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6794 0.1826 -2.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2712 0.8943 -0.6542 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5880 1.5953 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6104 1.5401 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1985 2.1423 1.3562 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7135 1.2151 0.6102 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0211 0.5035 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0691 1.1794 2.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0809 -0.8393 2.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1420 -1.7750 1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4930 -1.2461 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7371 -1.3896 2.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0939 -2.3242 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 -3.4394 1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -2.3193 -0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7762 -2.5325 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4689 -2.5875 -2.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8129 -1.3444 -3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7976 -3.7989 -3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4612 -3.0264 -0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 -3.7747 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 -5.0462 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5990 -3.4627 1.4715 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4078 -4.7202 2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 -4.5047 3.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 -5.7559 4.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8433 -2.3169 2.3011 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 -1.0315 2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 -0.2116 3.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 -0.5984 -1.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6334 0.4378 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5131 -0.9795 -2.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9789 1.9015 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8041 1.7357 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2459 0.9873 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7949 -0.3378 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0806 -0.8930 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7656 0.9703 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3142 0.1508 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2314 1.6166 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8877 0.0231 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4805 -1.8966 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0763 -0.9919 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5706 -1.9196 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4537 -2.6385 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2675 -1.2982 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2655 0.1466 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3696 0.0585 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3510 -1.3465 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6585 0.6372 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0320 2.1138 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9892 2.5974 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4846 3.4296 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2063 4.5547 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5946 4.9302 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 3.5730 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 4.2637 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8300 1.6924 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 -1.0285 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -1.6594 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 0.3986 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 -1.5551 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 -1.4149 3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -3.1832 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 -3.3321 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -4.5566 3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 -3.3311 4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -1.5244 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 0.7155 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 -1.4825 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 -1.2592 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 1.3787 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 0.5221 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -0.4865 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 3.3153 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 2.1739 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 2.4194 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 0.8113 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 1.9738 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 4.3481 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3212 3.6665 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9270 3.7442 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9742 3.9433 -4.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3794 3.4044 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9458 6.1340 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6579 5.7065 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5645 6.3640 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5801 4.9440 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5921 1.6329 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5785 -0.1953 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0429 1.2025 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4182 2.6960 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4488 2.2210 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1211 0.5626 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7338 1.7919 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2513 3.1747 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8860 2.2578 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3908 -0.6385 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0821 -2.1971 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9838 -2.6943 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4634 -0.2539 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0141 -1.8945 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1287 -1.3650 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1999 -0.9721 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 -1.2364 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4750 -1.6306 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3899 -3.3819 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5039 -2.6012 -2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7909 -0.5709 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -1.5456 -3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4104 -0.9864 -3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8445 -3.5297 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6499 -4.6172 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3908 -4.3065 -3.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 -2.9311 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 -3.2909 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 -5.0386 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 -5.5776 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 -4.2810 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 -3.7457 4.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 -6.5698 3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 -5.8008 4.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5510 -2.5462 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -1.4984 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 0.6039 -3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7211 1.4058 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 0.1119 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0331 -1.7242 -2.3138 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
57 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
63 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
71 75 1 0
75 76 1 0
76 77 2 0
19 78 1 0
78 79 1 0
78 80 1 0
76 30 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
2 85 1 0
3 86 1 1
4 87 1 0
4 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 0
6 93 1 0
7 94 1 0
7 95 1 0
8 96 1 0
8 97 1 0
11 98 1 0
12 99 1 1
13100 1 0
13101 1 0
14102 1 0
14103 1 0
15104 1 0
15105 1 0
18106 1 0
19107 1 1
22108 1 0
23109 1 1
24110 1 0
24111 1 0
25112 1 0
25113 1 0
26114 1 0
26115 1 0
29116 1 0
30117 1 6
31118 1 0
31119 1 0
32120 1 0
32121 1 0
33122 1 0
36123 1 1
37124 1 6
38125 1 0
38126 1 0
38127 1 0
39128 1 0
40129 1 0
43130 1 1
44131 1 0
44132 1 0
45133 1 0
45134 1 0
46135 1 0
46136 1 0
47137 1 0
50138 1 1
51139 1 0
51140 1 0
52141 1 0
52142 1 0
53143 1 0
53144 1 0
54145 1 0
57146 1 1
58147 1 0
58148 1 0
59149 1 0
59150 1 0
59151 1 0
60152 1 0
63153 1 6
64154 1 0
64155 1 0
65156 1 6
66157 1 0
66158 1 0
66159 1 0
67160 1 0
67161 1 0
67162 1 0
68163 1 0
71164 1 6
72165 1 0
72166 1 0
73167 1 0
73168 1 0
74169 1 0
74170 1 0
75171 1 0
78172 1 1
79173 1 0
79174 1 0
79175 1 0
80176 1 0
M END
3D SDF for NP0003852 (Polymyxin Nva-E1)
Mrv1652307012117493D
176176 0 0 0 0 999 V2000
17.1477 1.2108 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3757 -0.0742 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4319 0.1444 -0.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2840 0.5133 -2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7141 -1.1286 -1.1545 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8994 -1.6832 -0.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8309 -0.7497 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8590 -0.4101 -0.6569 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8089 0.5033 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8688 0.9002 1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7718 0.9098 -0.9867 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7136 1.8248 -0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4919 2.9874 -1.3119 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6276 4.0680 -0.7625 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3354 3.7669 -0.3498 N 0 0 1 0 0 0 0 0 0 0 0 0
7.5419 0.8880 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8764 -0.2166 0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2649 0.9662 -0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3607 -0.1783 -0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4637 0.2131 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 1.3189 1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 -0.7152 1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 -0.5761 2.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6103 -1.6237 3.1293 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4255 -3.0314 2.6790 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5183 -3.8951 3.8677 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2312 -0.2326 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 0.6337 0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -0.7912 1.9893 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 -0.4146 1.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2948 -0.7978 -0.0035 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5195 0.5247 -0.7730 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8554 0.4803 -1.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 1.4785 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 1.3089 -3.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 2.7464 -1.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8110 2.6150 0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9613 1.8866 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 3.8915 0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8845 3.5245 -2.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1610 4.0691 -2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 5.3608 -2.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4925 3.4521 -2.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4906 4.0462 -3.0868 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7620 5.4949 -2.9190 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2699 5.7773 -1.5811 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.4892 2.0130 -2.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4453 1.0842 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6794 0.1826 -2.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2712 0.8943 -0.6542 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5880 1.5953 -0.9614 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6104 1.5401 0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1985 2.1423 1.3562 N 0 0 2 0 0 0 0 0 0 0 0 0
-8.7135 1.2151 0.6102 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0211 0.5035 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0691 1.1794 2.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0809 -0.8393 2.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1420 -1.7750 1.6892 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4930 -1.2461 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7371 -1.3896 2.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0939 -2.3242 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 -3.4394 1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -2.3193 -0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7762 -2.5325 -1.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4689 -2.5875 -2.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8129 -1.3444 -3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7976 -3.7989 -3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4612 -3.0264 -0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 -3.7747 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 -5.0462 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5990 -3.4627 1.4715 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4078 -4.7202 2.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4189 -4.5047 3.4385 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3183 -5.7559 4.1701 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.8433 -2.3169 2.3011 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 -1.0315 2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 -0.2116 3.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 -0.5984 -1.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6334 0.4378 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5131 -0.9795 -2.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9789 1.9015 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8041 1.7357 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2459 0.9873 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7949 -0.3378 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0806 -0.8930 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7656 0.9703 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3142 0.1508 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2314 1.6166 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8877 0.0231 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4805 -1.8966 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0763 -0.9919 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5706 -1.9196 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4537 -2.6385 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2675 -1.2982 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2655 0.1466 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3696 0.0585 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3510 -1.3465 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6585 0.6372 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0320 2.1138 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9892 2.5974 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4846 3.4296 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2063 4.5547 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5946 4.9302 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 3.5730 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 4.2637 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8300 1.6924 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 -1.0285 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -1.6594 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 0.3986 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 -1.5551 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 -1.4149 3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -3.1832 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 -3.3321 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -4.5566 3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 -3.3311 4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -1.5244 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 0.7155 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 -1.4825 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 -1.2592 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 1.3787 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 0.5221 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -0.4865 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 3.3153 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 2.1739 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 2.4194 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 0.8113 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 1.9738 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 4.3481 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3212 3.6665 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9270 3.7442 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9742 3.9433 -4.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3794 3.4044 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9458 6.1340 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6579 5.7065 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5645 6.3640 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5801 4.9440 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5921 1.6329 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5785 -0.1953 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0429 1.2025 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4182 2.6960 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4488 2.2210 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1211 0.5626 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7338 1.7919 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2513 3.1747 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8860 2.2578 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3908 -0.6385 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0821 -2.1971 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9838 -2.6943 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4634 -0.2539 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0141 -1.8945 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1287 -1.3650 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1999 -0.9721 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 -1.2364 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4750 -1.6306 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3899 -3.3819 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5039 -2.6012 -2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7909 -0.5709 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -1.5456 -3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4104 -0.9864 -3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8445 -3.5297 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6499 -4.6172 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3908 -4.3065 -3.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 -2.9311 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 -3.2909 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 -5.0386 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 -5.5776 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 -4.2810 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 -3.7457 4.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 -6.5698 3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 -5.8008 4.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5510 -2.5462 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -1.4984 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 0.6039 -3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7211 1.4058 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 0.1119 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0331 -1.7242 -2.3138 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
57 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
71 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
19 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
76 30 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
2 85 1 0 0 0 0
3 86 1 1 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 0 0 0 0
6 93 1 0 0 0 0
7 94 1 0 0 0 0
7 95 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
11 98 1 0 0 0 0
12 99 1 1 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
18106 1 0 0 0 0
19107 1 1 0 0 0
22108 1 0 0 0 0
23109 1 1 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
25112 1 0 0 0 0
25113 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
29116 1 0 0 0 0
30117 1 6 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
32120 1 0 0 0 0
32121 1 0 0 0 0
33122 1 0 0 0 0
36123 1 1 0 0 0
37124 1 6 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 0 0 0 0
40129 1 0 0 0 0
43130 1 1 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 0 0 0 0
50138 1 1 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
52141 1 0 0 0 0
52142 1 0 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
57146 1 1 0 0 0
58147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 0 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
60152 1 0 0 0 0
63153 1 6 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
65156 1 6 0 0 0
66157 1 0 0 0 0
66158 1 0 0 0 0
66159 1 0 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
68163 1 0 0 0 0
71164 1 6 0 0 0
72165 1 0 0 0 0
72166 1 0 0 0 0
73167 1 0 0 0 0
73168 1 0 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
75171 1 0 0 0 0
78172 1 1 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
79175 1 0 0 0 0
80176 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003852
> <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)N([H])[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])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H96N16O13/c1-8-28(5)12-10-11-13-39(70)58-32(14-20-52)47(76)67-41(30(7)69)51(80)64-35(17-23-55)44(73)63-37-19-25-57-50(79)40(29(6)68)66-48(77)36(18-24-56)62-43(72)33(15-21-53)60-42(71)31(9-2)59-49(78)38(26-27(3)4)65-45(74)34(16-22-54)61-46(37)75/h27-38,40-41,68-69H,8-26,52-56H2,1-7H3,(H,57,79)(H,58,70)(H,59,78)(H,60,71)(H,61,75)(H,62,72)(H,63,73)(H,64,80)(H,65,74)(H,66,77)(H,67,76)/t28-,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,40+,41-/m1/s1
> <INCHI_KEY>
OVODYYFQBMUPHB-UHFFFAOYSA-N
> <FORMULA>
C51H96N16O13
> <MOLECULAR_WEIGHT>
1141.428
> <EXACT_MASS>
1140.734277215
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
123.16624185137212
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6R)-N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1R)-3-amino-1-{[(3S,6R,9S,12R,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-12-ethyl-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide
> <ALOGPS_LOGP>
-1.28
> <JCHEM_LOGP>
-8.382974580666666
> <ALOGPS_LOGS>
-3.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
12.03304510825421
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.570661856119482
> <JCHEM_PKA_STRONGEST_BASIC>
10.230155926683494
> <JCHEM_POLAR_SURFACE_AREA>
490.6599999999998
> <JCHEM_REFRACTIVITY>
293.1205000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6R)-N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1R)-3-amino-1-{[(3S,6R,9S,12R,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-12-ethyl-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003852 (Polymyxin Nva-E1)
RDKit 3D
176176 0 0 0 0 0 0 0 0999 V2000
17.1477 1.2108 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3757 -0.0742 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4319 0.1444 -0.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2840 0.5133 -2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7141 -1.1286 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8994 -1.6832 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8309 -0.7497 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8590 -0.4101 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8089 0.5033 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8688 0.9002 1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7718 0.9098 -0.9867 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7136 1.8248 -0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4919 2.9874 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6276 4.0680 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3354 3.7669 -0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5419 0.8880 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8764 -0.2166 0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2649 0.9662 -0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3607 -0.1783 -0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4637 0.2131 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 1.3189 1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 -0.7152 1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 -0.5761 2.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6103 -1.6237 3.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4255 -3.0314 2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 -3.8951 3.8677 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2312 -0.2326 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 0.6337 0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -0.7912 1.9893 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 -0.4146 1.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2948 -0.7978 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 0.5247 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 0.4803 -1.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 1.4785 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 1.3089 -3.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 2.7464 -1.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8110 2.6150 0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9613 1.8866 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 3.8915 0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8845 3.5245 -2.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1610 4.0691 -2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 5.3608 -2.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4925 3.4521 -2.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4906 4.0462 -3.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7620 5.4949 -2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2699 5.7773 -1.5811 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4892 2.0130 -2.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4453 1.0842 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6794 0.1826 -2.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2712 0.8943 -0.6542 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5880 1.5953 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6104 1.5401 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1985 2.1423 1.3562 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7135 1.2151 0.6102 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0211 0.5035 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0691 1.1794 2.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0809 -0.8393 2.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1420 -1.7750 1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4930 -1.2461 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7371 -1.3896 2.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0939 -2.3242 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 -3.4394 1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -2.3193 -0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7762 -2.5325 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4689 -2.5875 -2.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8129 -1.3444 -3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7976 -3.7989 -3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4612 -3.0264 -0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 -3.7747 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 -5.0462 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5990 -3.4627 1.4715 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4078 -4.7202 2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 -4.5047 3.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 -5.7559 4.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8433 -2.3169 2.3011 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 -1.0315 2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 -0.2116 3.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 -0.5984 -1.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6334 0.4378 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5131 -0.9795 -2.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9789 1.9015 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8041 1.7357 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2459 0.9873 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7949 -0.3378 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0806 -0.8930 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7656 0.9703 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3142 0.1508 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2314 1.6166 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8877 0.0231 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4805 -1.8966 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0763 -0.9919 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5706 -1.9196 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4537 -2.6385 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2675 -1.2982 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2655 0.1466 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3696 0.0585 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3510 -1.3465 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6585 0.6372 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0320 2.1138 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9892 2.5974 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4846 3.4296 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2063 4.5547 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5946 4.9302 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 3.5730 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 4.2637 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8300 1.6924 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 -1.0285 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -1.6594 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 0.3986 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 -1.5551 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 -1.4149 3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -3.1832 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 -3.3321 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -4.5566 3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 -3.3311 4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -1.5244 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 0.7155 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 -1.4825 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 -1.2592 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 1.3787 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 0.5221 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -0.4865 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 3.3153 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 2.1739 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 2.4194 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 0.8113 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 1.9738 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 4.3481 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3212 3.6665 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9270 3.7442 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9742 3.9433 -4.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3794 3.4044 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9458 6.1340 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6579 5.7065 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5645 6.3640 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5801 4.9440 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5921 1.6329 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5785 -0.1953 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0429 1.2025 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4182 2.6960 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4488 2.2210 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1211 0.5626 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7338 1.7919 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2513 3.1747 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8860 2.2578 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3908 -0.6385 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0821 -2.1971 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9838 -2.6943 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4634 -0.2539 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0141 -1.8945 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1287 -1.3650 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1999 -0.9721 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 -1.2364 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4750 -1.6306 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3899 -3.3819 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5039 -2.6012 -2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7909 -0.5709 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -1.5456 -3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4104 -0.9864 -3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8445 -3.5297 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6499 -4.6172 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3908 -4.3065 -3.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 -2.9311 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 -3.2909 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 -5.0386 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 -5.5776 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 -4.2810 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 -3.7457 4.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 -6.5698 3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 -5.8008 4.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5510 -2.5462 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -1.4984 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 0.6039 -3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7211 1.4058 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 0.1119 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0331 -1.7242 -2.3138 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
57 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
63 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
71 75 1 0
75 76 1 0
76 77 2 0
19 78 1 0
78 79 1 0
78 80 1 0
76 30 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
2 85 1 0
3 86 1 1
4 87 1 0
4 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 0
6 93 1 0
7 94 1 0
7 95 1 0
8 96 1 0
8 97 1 0
11 98 1 0
12 99 1 1
13100 1 0
13101 1 0
14102 1 0
14103 1 0
15104 1 0
15105 1 0
18106 1 0
19107 1 1
22108 1 0
23109 1 1
24110 1 0
24111 1 0
25112 1 0
25113 1 0
26114 1 0
26115 1 0
29116 1 0
30117 1 6
31118 1 0
31119 1 0
32120 1 0
32121 1 0
33122 1 0
36123 1 1
37124 1 6
38125 1 0
38126 1 0
38127 1 0
39128 1 0
40129 1 0
43130 1 1
44131 1 0
44132 1 0
45133 1 0
45134 1 0
46135 1 0
46136 1 0
47137 1 0
50138 1 1
51139 1 0
51140 1 0
52141 1 0
52142 1 0
53143 1 0
53144 1 0
54145 1 0
57146 1 1
58147 1 0
58148 1 0
59149 1 0
59150 1 0
59151 1 0
60152 1 0
63153 1 6
64154 1 0
64155 1 0
65156 1 6
66157 1 0
66158 1 0
66159 1 0
67160 1 0
67161 1 0
67162 1 0
68163 1 0
71164 1 6
72165 1 0
72166 1 0
73167 1 0
73168 1 0
74169 1 0
74170 1 0
75171 1 0
78172 1 1
79173 1 0
79174 1 0
79175 1 0
80176 1 0
M END
PDB for NP0003852 (Polymyxin Nva-E1)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 17.148 1.211 0.580 0.00 0.00 C+0 HETATM 2 C UNK 0 16.376 -0.074 0.342 0.00 0.00 C+0 HETATM 3 C UNK 0 15.432 0.144 -0.811 0.00 0.00 C+0 HETATM 4 C UNK 0 16.284 0.513 -2.034 0.00 0.00 C+0 HETATM 5 C UNK 0 14.714 -1.129 -1.155 0.00 0.00 C+0 HETATM 6 C UNK 0 13.899 -1.683 -0.027 0.00 0.00 C+0 HETATM 7 C UNK 0 12.831 -0.750 0.464 0.00 0.00 C+0 HETATM 8 C UNK 0 11.859 -0.410 -0.657 0.00 0.00 C+0 HETATM 9 C UNK 0 10.809 0.503 -0.147 0.00 0.00 C+0 HETATM 10 O UNK 0 10.869 0.900 1.051 0.00 0.00 O+0 HETATM 11 N UNK 0 9.772 0.910 -0.987 0.00 0.00 N+0 HETATM 12 C UNK 0 8.714 1.825 -0.435 0.00 0.00 C+0 HETATM 13 C UNK 0 8.492 2.987 -1.312 0.00 0.00 C+0 HETATM 14 C UNK 0 7.628 4.068 -0.763 0.00 0.00 C+0 HETATM 15 N UNK 0 6.335 3.767 -0.350 0.00 0.00 N+0 HETATM 16 C UNK 0 7.542 0.888 -0.348 0.00 0.00 C+0 HETATM 17 O UNK 0 7.876 -0.217 0.280 0.00 0.00 O+0 HETATM 18 N UNK 0 6.265 0.966 -0.790 0.00 0.00 N+0 HETATM 19 C UNK 0 5.361 -0.178 -0.514 0.00 0.00 C+0 HETATM 20 C UNK 0 4.464 0.213 0.599 0.00 0.00 C+0 HETATM 21 O UNK 0 4.502 1.319 1.193 0.00 0.00 O+0 HETATM 22 N UNK 0 3.509 -0.715 1.026 0.00 0.00 N+0 HETATM 23 C UNK 0 2.551 -0.576 2.091 0.00 0.00 C+0 HETATM 24 C UNK 0 2.610 -1.624 3.129 0.00 0.00 C+0 HETATM 25 C UNK 0 2.426 -3.031 2.679 0.00 0.00 C+0 HETATM 26 N UNK 0 2.518 -3.895 3.868 0.00 0.00 N+0 HETATM 27 C UNK 0 1.231 -0.233 1.547 0.00 0.00 C+0 HETATM 28 O UNK 0 1.192 0.634 0.611 0.00 0.00 O+0 HETATM 29 N UNK 0 0.026 -0.791 1.989 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.295 -0.415 1.462 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.295 -0.798 -0.004 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.520 0.525 -0.773 0.00 0.00 C+0 HETATM 33 N UNK 0 -2.855 0.480 -1.307 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.630 1.478 -1.895 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.990 1.309 -3.121 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.110 2.746 -1.288 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.811 2.615 0.015 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.961 1.887 1.022 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.052 3.892 0.592 0.00 0.00 O+0 HETATM 40 N UNK 0 -4.885 3.525 -2.264 0.00 0.00 N+0 HETATM 41 C UNK 0 -6.161 4.069 -2.166 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.197 5.361 -2.135 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.492 3.452 -2.091 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.491 4.046 -3.087 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.762 5.495 -2.919 0.00 0.00 C+0 HETATM 46 N UNK 0 -9.270 5.777 -1.581 0.00 0.00 N+0 HETATM 47 N UNK 0 -7.489 2.013 -2.188 0.00 0.00 N+0 HETATM 48 C UNK 0 -8.445 1.084 -1.849 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.679 0.183 -2.764 0.00 0.00 O+0 HETATM 50 C UNK 0 -9.271 0.894 -0.654 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.588 1.595 -0.961 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.610 1.540 0.110 0.00 0.00 C+0 HETATM 53 N UNK 0 -11.198 2.142 1.356 0.00 0.00 N+0 HETATM 54 N UNK 0 -8.713 1.215 0.610 0.00 0.00 N+0 HETATM 55 C UNK 0 -8.021 0.503 1.564 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.069 1.179 2.142 0.00 0.00 O+0 HETATM 57 C UNK 0 -8.081 -0.839 2.106 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.142 -1.775 1.689 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.493 -1.246 2.042 0.00 0.00 C+0 HETATM 60 N UNK 0 -6.737 -1.390 2.170 0.00 0.00 N+0 HETATM 61 C UNK 0 -6.094 -2.324 1.365 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.801 -3.439 1.975 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.672 -2.319 -0.038 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.776 -2.533 -1.021 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.469 -2.587 -2.465 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.813 -1.344 -3.014 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.798 -3.799 -3.000 0.00 0.00 C+0 HETATM 68 N UNK 0 -4.461 -3.026 -0.312 0.00 0.00 N+0 HETATM 69 C UNK 0 -3.562 -3.775 0.423 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.576 -5.046 0.108 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.599 -3.463 1.472 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.408 -4.720 2.328 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.419 -4.505 3.438 0.00 0.00 C+0 HETATM 74 N UNK 0 -1.318 -5.756 4.170 0.00 0.00 N+0 HETATM 75 N UNK 0 -2.843 -2.317 2.301 0.00 0.00 N+0 HETATM 76 C UNK 0 -2.335 -1.032 2.285 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.857 -0.212 3.146 0.00 0.00 O+0 HETATM 78 C UNK 0 4.587 -0.598 -1.710 0.00 0.00 C+0 HETATM 79 C UNK 0 3.633 0.438 -2.200 0.00 0.00 C+0 HETATM 80 O UNK 0 5.513 -0.980 -2.692 0.00 0.00 O+0 HETATM 81 H UNK 0 16.979 1.902 -0.266 0.00 0.00 H+0 HETATM 82 H UNK 0 16.804 1.736 1.497 0.00 0.00 H+0 HETATM 83 H UNK 0 18.246 0.987 0.647 0.00 0.00 H+0 HETATM 84 H UNK 0 15.795 -0.338 1.255 0.00 0.00 H+0 HETATM 85 H UNK 0 17.081 -0.893 0.170 0.00 0.00 H+0 HETATM 86 H UNK 0 14.766 0.970 -0.575 0.00 0.00 H+0 HETATM 87 H UNK 0 17.314 0.151 -1.926 0.00 0.00 H+0 HETATM 88 H UNK 0 16.231 1.617 -2.174 0.00 0.00 H+0 HETATM 89 H UNK 0 15.888 0.023 -2.958 0.00 0.00 H+0 HETATM 90 H UNK 0 15.480 -1.897 -1.420 0.00 0.00 H+0 HETATM 91 H UNK 0 14.076 -0.992 -2.061 0.00 0.00 H+0 HETATM 92 H UNK 0 14.571 -1.920 0.836 0.00 0.00 H+0 HETATM 93 H UNK 0 13.454 -2.639 -0.377 0.00 0.00 H+0 HETATM 94 H UNK 0 12.268 -1.298 1.246 0.00 0.00 H+0 HETATM 95 H UNK 0 13.265 0.147 0.904 0.00 0.00 H+0 HETATM 96 H UNK 0 12.370 0.059 -1.515 0.00 0.00 H+0 HETATM 97 H UNK 0 11.351 -1.347 -0.995 0.00 0.00 H+0 HETATM 98 H UNK 0 9.659 0.637 -1.959 0.00 0.00 H+0 HETATM 99 H UNK 0 9.032 2.114 0.567 0.00 0.00 H+0 HETATM 100 H UNK 0 7.989 2.597 -2.262 0.00 0.00 H+0 HETATM 101 H UNK 0 9.485 3.430 -1.668 0.00 0.00 H+0 HETATM 102 H UNK 0 8.206 4.555 0.099 0.00 0.00 H+0 HETATM 103 H UNK 0 7.595 4.930 -1.507 0.00 0.00 H+0 HETATM 104 H UNK 0 6.204 3.573 0.673 0.00 0.00 H+0 HETATM 105 H UNK 0 5.543 4.264 -0.780 0.00 0.00 H+0 HETATM 106 H UNK 0 5.830 1.692 -1.345 0.00 0.00 H+0 HETATM 107 H UNK 0 5.978 -1.028 -0.107 0.00 0.00 H+0 HETATM 108 H UNK 0 3.459 -1.659 0.524 0.00 0.00 H+0 HETATM 109 H UNK 0 2.882 0.399 2.653 0.00 0.00 H+0 HETATM 110 H UNK 0 3.531 -1.555 3.752 0.00 0.00 H+0 HETATM 111 H UNK 0 1.776 -1.415 3.860 0.00 0.00 H+0 HETATM 112 H UNK 0 1.517 -3.183 2.117 0.00 0.00 H+0 HETATM 113 H UNK 0 3.349 -3.332 2.082 0.00 0.00 H+0 HETATM 114 H UNK 0 1.750 -4.557 3.961 0.00 0.00 H+0 HETATM 115 H UNK 0 2.699 -3.331 4.733 0.00 0.00 H+0 HETATM 116 H UNK 0 0.013 -1.524 2.747 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.279 0.716 1.536 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.102 -1.482 -0.280 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.345 -1.259 -0.320 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.336 1.379 -0.121 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.745 0.522 -1.591 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.332 -0.487 -1.254 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.148 3.315 -1.062 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.827 2.174 -0.059 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.004 2.419 1.141 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.881 0.811 0.801 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.454 1.974 2.040 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.190 4.348 0.785 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.321 3.667 -3.164 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.927 3.744 -1.090 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.974 3.943 -4.098 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.379 3.404 -3.155 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.946 6.134 -3.238 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.658 5.707 -3.603 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.565 6.364 -1.113 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.580 4.944 -1.071 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.592 1.633 -2.600 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.579 -0.195 -0.542 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.043 1.202 -1.893 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.418 2.696 -1.166 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.449 2.221 -0.251 0.00 0.00 H+0 HETATM 142 H UNK 0 -12.121 0.563 0.227 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.734 1.792 2.174 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.251 3.175 1.320 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.886 2.258 0.854 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.391 -0.639 3.230 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.082 -2.197 0.675 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.984 -2.694 2.345 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.463 -0.254 2.482 0.00 0.00 H+0 HETATM 150 H UNK 0 -11.014 -1.895 2.813 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.129 -1.365 1.138 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.200 -0.972 3.027 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.372 -1.236 -0.268 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.475 -1.631 -0.928 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.390 -3.382 -0.683 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.504 -2.601 -2.957 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.791 -0.571 -2.215 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.798 -1.546 -3.418 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.410 -0.986 -3.874 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.845 -3.530 -3.548 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.650 -4.617 -2.264 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.391 -4.306 -3.827 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.205 -2.931 -1.358 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.544 -3.291 1.079 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.375 -5.039 2.770 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.057 -5.578 1.720 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.399 -4.281 3.054 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.804 -3.746 4.119 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.566 -6.570 3.538 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.976 -5.801 4.974 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.551 -2.546 3.078 0.00 0.00 H+0 HETATM 172 H UNK 0 3.987 -1.498 -1.414 0.00 0.00 H+0 HETATM 173 H UNK 0 3.831 0.604 -3.280 0.00 0.00 H+0 HETATM 174 H UNK 0 3.721 1.406 -1.641 0.00 0.00 H+0 HETATM 175 H UNK 0 2.573 0.112 -2.117 0.00 0.00 H+0 HETATM 176 H UNK 0 6.033 -1.724 -2.314 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 5 86 CONECT 4 3 87 88 89 CONECT 5 3 6 90 91 CONECT 6 5 7 92 93 CONECT 7 6 8 94 95 CONECT 8 7 9 96 97 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 98 CONECT 12 11 13 16 99 CONECT 13 12 14 100 101 CONECT 14 13 15 102 103 CONECT 15 14 104 105 CONECT 16 12 17 18 CONECT 17 16 CONECT 18 16 19 106 CONECT 19 18 20 78 107 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 108 CONECT 23 22 24 27 109 CONECT 24 23 25 110 111 CONECT 25 24 26 112 113 CONECT 26 25 114 115 CONECT 27 23 28 29 CONECT 28 27 CONECT 29 27 30 116 CONECT 30 29 31 76 117 CONECT 31 30 32 118 119 CONECT 32 31 33 120 121 CONECT 33 32 34 122 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 123 CONECT 37 36 38 39 124 CONECT 38 37 125 126 127 CONECT 39 37 128 CONECT 40 36 41 129 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 47 130 CONECT 44 43 45 131 132 CONECT 45 44 46 133 134 CONECT 46 45 135 136 CONECT 47 43 48 137 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 138 CONECT 51 50 52 139 140 CONECT 52 51 53 141 142 CONECT 53 52 143 144 CONECT 54 50 55 145 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 60 146 CONECT 58 57 59 147 148 CONECT 59 58 149 150 151 CONECT 60 57 61 152 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 68 153 CONECT 64 63 65 154 155 CONECT 65 64 66 67 156 CONECT 66 65 157 158 159 CONECT 67 65 160 161 162 CONECT 68 63 69 163 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 75 164 CONECT 72 71 73 165 166 CONECT 73 72 74 167 168 CONECT 74 73 169 170 CONECT 75 71 76 171 CONECT 76 75 77 30 CONECT 77 76 CONECT 78 19 79 80 172 CONECT 79 78 173 174 175 CONECT 80 78 176 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 6 CONECT 93 6 CONECT 94 7 CONECT 95 7 CONECT 96 8 CONECT 97 8 CONECT 98 11 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 18 CONECT 107 19 CONECT 108 22 CONECT 109 23 CONECT 110 24 CONECT 111 24 CONECT 112 25 CONECT 113 25 CONECT 114 26 CONECT 115 26 CONECT 116 29 CONECT 117 30 CONECT 118 31 CONECT 119 31 CONECT 120 32 CONECT 121 32 CONECT 122 33 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 38 CONECT 128 39 CONECT 129 40 CONECT 130 43 CONECT 131 44 CONECT 132 44 CONECT 133 45 CONECT 134 45 CONECT 135 46 CONECT 136 46 CONECT 137 47 CONECT 138 50 CONECT 139 51 CONECT 140 51 CONECT 141 52 CONECT 142 52 CONECT 143 53 CONECT 144 53 CONECT 145 54 CONECT 146 57 CONECT 147 58 CONECT 148 58 CONECT 149 59 CONECT 150 59 CONECT 151 59 CONECT 152 60 CONECT 153 63 CONECT 154 64 CONECT 155 64 CONECT 156 65 CONECT 157 66 CONECT 158 66 CONECT 159 66 CONECT 160 67 CONECT 161 67 CONECT 162 67 CONECT 163 68 CONECT 164 71 CONECT 165 72 CONECT 166 72 CONECT 167 73 CONECT 168 73 CONECT 169 74 CONECT 170 74 CONECT 171 75 CONECT 172 78 CONECT 173 79 CONECT 174 79 CONECT 175 79 CONECT 176 80 MASTER 0 0 0 0 0 0 0 0 176 0 352 0 END SMILES for NP0003852 (Polymyxin Nva-E1)[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)N([H])[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])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0003852 (Polymyxin Nva-E1)InChI=1S/C51H96N16O13/c1-8-28(5)12-10-11-13-39(70)58-32(14-20-52)47(76)67-41(30(7)69)51(80)64-35(17-23-55)44(73)63-37-19-25-57-50(79)40(29(6)68)66-48(77)36(18-24-56)62-43(72)33(15-21-53)60-42(71)31(9-2)59-49(78)38(26-27(3)4)65-45(74)34(16-22-54)61-46(37)75/h27-38,40-41,68-69H,8-26,52-56H2,1-7H3,(H,57,79)(H,58,70)(H,59,78)(H,60,71)(H,61,75)(H,62,72)(H,63,73)(H,64,80)(H,65,74)(H,66,77)(H,67,76)/t28-,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,40+,41-/m1/s1 3D Structure for NP0003852 (Polymyxin Nva-E1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H96N16O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1141.4280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1140.73428 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6R)-N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1R)-3-amino-1-{[(3S,6R,9S,12R,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-12-ethyl-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6R)-N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1R)-3-amino-1-{[(3S,6R,9S,12R,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-12-ethyl-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H96N16O13/c1-8-28(5)12-10-11-13-39(70)58-32(14-20-52)47(76)67-41(30(7)69)51(80)64-35(17-23-55)44(73)63-37-19-25-57-50(79)40(29(6)68)66-48(77)36(18-24-56)62-43(72)33(15-21-53)60-42(71)31(9-2)59-49(78)38(26-27(3)4)65-45(74)34(16-22-54)61-46(37)75/h27-38,40-41,68-69H,8-26,52-56H2,1-7H3,(H,57,79)(H,58,70)(H,59,78)(H,60,71)(H,61,75)(H,62,72)(H,63,73)(H,64,80)(H,65,74)(H,66,77)(H,67,76) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OVODYYFQBMUPHB-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA017927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588083 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
