Showing NP-Card for Hormaomycin B (NP0014591)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:43:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014591 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hormaomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hormaomycin B is found in Streptomyces sp. It was first documented in 2015 (PMID: 26287218). Based on a literature review very few articles have been published on (2S)-N-[(3R,4R,7S,10R,13S,16S,20R,21aS)-7-benzyl-16-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-3-methyl-10-{[(1R,2R)-2-nitrocyclopropyl]methyl}-1,17-dioxo-13-[(1R)-1-phenylethyl]-20-[(1Z)-prop-1-en-1-yl]-1H,3H,4H,7H,10H,13H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]-2-[(5-chloro-1-hydroxy-1H-pyrrol-2-yl)formamido]-3-[(1S,2S)-2-nitrocyclopropyl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014591 (Hormaomycin B)
Mrv1652307042107073D
146152 0 0 0 0 999 V2000
0.6928 7.0276 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 6.2580 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 4.9408 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 4.3109 0.8250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5645 3.4007 -0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2051 2.1575 -0.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6063 0.9809 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 0.4619 1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 0.2994 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 0.3231 -1.9257 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0175 -0.0011 -2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3588 -0.4234 -2.7410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7417 -0.3101 -2.3043 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 0.7697 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 1.7833 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8031 0.8367 -1.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4815 -0.4517 -1.4505 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9346 -0.4230 -1.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7894 0.5416 -2.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7002 0.6389 -0.5166 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9236 0.2402 0.1872 N 0 3 0 0 0 4 0 0 0 0 0 0
10.0630 0.4579 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9207 -0.3800 -0.5141 O 0 5 0 0 0 1 0 0 0 0 0 0
5.8985 1.3088 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 2.6539 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 3.5616 -0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 2.9696 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1545 2.1262 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2295 2.8619 4.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 4.1764 3.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1347 5.5427 4.8996 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9540 4.2153 2.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7950 5.4101 1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -1.8073 -3.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 -2.0413 -4.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -2.8958 -2.3632 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 -3.2905 -1.6874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3125 -4.8045 -1.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2224 -5.1827 -3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -5.4877 -4.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -5.8670 -5.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 -5.9389 -6.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -5.6418 -5.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -5.2703 -4.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -3.0992 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 -2.7446 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -3.2534 0.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -2.6169 1.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3635 -3.3251 2.1533 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6659 -4.7879 1.9519 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3747 -5.3888 3.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0192 -5.8137 2.8061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9020 -7.1773 2.3122 N 0 3 0 0 0 4 0 0 0 0 0 0
-2.3503 -7.4036 1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3409 -8.1993 3.0174 O 0 5 0 0 0 1 0 0 0 0 0 0
-2.5723 -2.5196 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 -3.7199 -0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 -1.4407 -0.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2115 -0.4758 -0.4604 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1071 -0.4686 0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5937 -0.4214 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2797 -1.3896 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5685 -0.8579 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6939 -1.6655 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5550 -3.0225 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3077 -3.5834 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1999 -2.7357 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 0.8952 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 0.7647 -2.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 2.1500 -0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 2.9734 0.6433 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4421 3.5214 1.6036 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6961 4.3642 2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 4.4261 0.8614 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7320 5.6125 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 2.5287 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 1.9488 2.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 2.6453 1.1930 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 3.2401 1.8952 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9142 8.0876 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 6.6868 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 7.1787 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 6.7782 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 4.3458 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 4.9746 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 3.9374 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 3.2119 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 1.9209 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.4323 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -0.3530 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 -0.7797 -3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 0.8700 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 0.2447 -3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3505 -1.1639 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 1.6391 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3843 -0.8986 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9703 -1.2164 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4031 -1.4532 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1881 1.2582 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6763 0.1312 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3502 1.6227 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 0.5601 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2216 1.0577 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 2.4859 5.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 6.0353 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 -3.6595 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 -2.7695 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 -5.1435 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 -5.3375 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -5.4760 -3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 -6.1115 -6.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -6.2303 -7.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 -5.6937 -5.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 -5.0402 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 -3.9928 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 -1.5891 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 -2.8550 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -3.2149 3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -5.0718 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 -6.0966 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 -4.7643 4.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 -5.5108 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 -1.3100 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0400 -0.6293 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6277 0.5786 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 -1.2532 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -0.5275 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 0.4891 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7414 0.1992 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6963 -1.2789 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4177 -3.6656 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1539 -4.6234 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2322 -3.1791 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 2.7627 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 3.9886 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 2.7558 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 3.8919 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 5.3567 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 4.5258 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0069 3.9001 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 4.8280 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3558 5.3742 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 6.0883 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5000 6.4155 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 3.6700 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 2.6070 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
16 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
12 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
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
37 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
48 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
59 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
71 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 4 1 0 0 0 0
78 6 1 0 0 0 0
20 18 1 0 0 0 0
32 27 1 0 0 0 0
44 39 1 0 0 0 0
52 50 1 0 0 0 0
67 62 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 6 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 6 0 0 0
10 89 1 6 0 0 0
11 90 1 0 0 0 0
11 91 1 0 0 0 0
11 92 1 0 0 0 0
12 93 1 6 0 0 0
13 94 1 0 0 0 0
16 95 1 6 0 0 0
17 96 1 0 0 0 0
17 97 1 0 0 0 0
18 98 1 1 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
20101 1 6 0 0 0
24102 1 0 0 0 0
28103 1 0 0 0 0
29104 1 0 0 0 0
33105 1 0 0 0 0
36106 1 0 0 0 0
37107 1 6 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
40110 1 0 0 0 0
41111 1 0 0 0 0
42112 1 0 0 0 0
43113 1 0 0 0 0
44114 1 0 0 0 0
47115 1 0 0 0 0
48116 1 1 0 0 0
49117 1 0 0 0 0
49118 1 0 0 0 0
50119 1 6 0 0 0
51120 1 0 0 0 0
51121 1 0 0 0 0
52122 1 1 0 0 0
58123 1 0 0 0 0
59124 1 6 0 0 0
60125 1 6 0 0 0
61126 1 0 0 0 0
61127 1 0 0 0 0
61128 1 0 0 0 0
63129 1 0 0 0 0
64130 1 0 0 0 0
65131 1 0 0 0 0
66132 1 0 0 0 0
67133 1 0 0 0 0
70134 1 0 0 0 0
71135 1 6 0 0 0
72136 1 1 0 0 0
73137 1 0 0 0 0
73138 1 0 0 0 0
73139 1 0 0 0 0
74140 1 0 0 0 0
74141 1 0 0 0 0
75142 1 0 0 0 0
75143 1 0 0 0 0
75144 1 0 0 0 0
79145 1 0 0 0 0
79146 1 0 0 0 0
M CHG 4 21 1 23 -1 53 1 55 -1
M END
3D MOL for NP0014591 (Hormaomycin B)
RDKit 3D
146152 0 0 0 0 0 0 0 0999 V2000
0.6928 7.0276 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 6.2580 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 4.9408 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 4.3109 0.8250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5645 3.4007 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2051 2.1575 -0.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6063 0.9809 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 0.4619 1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 0.2994 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 0.3231 -1.9257 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0175 -0.0011 -2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3588 -0.4234 -2.7410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7417 -0.3101 -2.3043 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 0.7697 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 1.7833 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8031 0.8367 -1.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4815 -0.4517 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9346 -0.4230 -1.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7894 0.5416 -2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7002 0.6389 -0.5166 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9236 0.2402 0.1872 N 0 0 0 0 0 4 0 0 0 0 0 0
10.0630 0.4579 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9207 -0.3800 -0.5141 O 0 0 0 0 0 1 0 0 0 0 0 0
5.8985 1.3088 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 2.6539 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 3.5616 -0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 2.9696 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1545 2.1262 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2295 2.8619 4.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 4.1764 3.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1347 5.5427 4.8996 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9540 4.2153 2.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7950 5.4101 1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -1.8073 -3.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 -2.0413 -4.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -2.8958 -2.3632 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 -3.2905 -1.6874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3125 -4.8045 -1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -5.1827 -3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -5.4877 -4.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -5.8670 -5.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 -5.9389 -6.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -5.6418 -5.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -5.2703 -4.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -3.0992 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 -2.7446 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -3.2534 0.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -2.6169 1.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3635 -3.3251 2.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 -4.7879 1.9519 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3747 -5.3888 3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0192 -5.8137 2.8061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9020 -7.1773 2.3122 N 0 0 0 0 0 4 0 0 0 0 0 0
-2.3503 -7.4036 1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3409 -8.1993 3.0174 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.5723 -2.5196 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 -3.7199 -0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 -1.4407 -0.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2115 -0.4758 -0.4604 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1071 -0.4686 0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5937 -0.4214 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2797 -1.3896 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5685 -0.8579 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6939 -1.6655 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5550 -3.0225 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3077 -3.5834 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1999 -2.7357 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 0.8952 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 0.7647 -2.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 2.1500 -0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 2.9734 0.6433 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4421 3.5214 1.6036 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6961 4.3642 2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 4.4261 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 5.6125 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 2.5287 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 1.9488 2.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 2.6453 1.1930 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 3.2401 1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 8.0876 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 6.6868 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 7.1787 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 6.7782 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 4.3458 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 4.9746 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 3.9374 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 3.2119 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 1.9209 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.4323 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -0.3530 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 -0.7797 -3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 0.8700 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 0.2447 -3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3505 -1.1639 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 1.6391 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3843 -0.8986 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9703 -1.2164 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4031 -1.4532 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1881 1.2582 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6763 0.1312 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3502 1.6227 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 0.5601 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2216 1.0577 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 2.4859 5.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 6.0353 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 -3.6595 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 -2.7695 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 -5.1435 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 -5.3375 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -5.4760 -3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 -6.1115 -6.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -6.2303 -7.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 -5.6937 -5.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 -5.0402 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 -3.9928 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 -1.5891 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 -2.8550 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -3.2149 3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -5.0718 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 -6.0966 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 -4.7643 4.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 -5.5108 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 -1.3100 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0400 -0.6293 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6277 0.5786 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 -1.2532 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -0.5275 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 0.4891 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7414 0.1992 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6963 -1.2789 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4177 -3.6656 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1539 -4.6234 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2322 -3.1791 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 2.7627 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 3.9886 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 2.7558 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 3.8919 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 5.3567 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 4.5258 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0069 3.9001 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 4.8280 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3558 5.3742 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 6.0883 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5000 6.4155 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 3.6700 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 2.6070 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
16 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 1 0
12 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
37 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
48 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
59 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
71 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 4 1 0
78 6 1 0
20 18 1 0
32 27 1 0
44 39 1 0
52 50 1 0
67 62 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
3 84 1 0
4 85 1 6
5 86 1 0
5 87 1 0
6 88 1 6
10 89 1 6
11 90 1 0
11 91 1 0
11 92 1 0
12 93 1 6
13 94 1 0
16 95 1 6
17 96 1 0
17 97 1 0
18 98 1 1
19 99 1 0
19100 1 0
20101 1 6
24102 1 0
28103 1 0
29104 1 0
33105 1 0
36106 1 0
37107 1 6
38108 1 0
38109 1 0
40110 1 0
41111 1 0
42112 1 0
43113 1 0
44114 1 0
47115 1 0
48116 1 1
49117 1 0
49118 1 0
50119 1 6
51120 1 0
51121 1 0
52122 1 1
58123 1 0
59124 1 6
60125 1 6
61126 1 0
61127 1 0
61128 1 0
63129 1 0
64130 1 0
65131 1 0
66132 1 0
67133 1 0
70134 1 0
71135 1 6
72136 1 1
73137 1 0
73138 1 0
73139 1 0
74140 1 0
74141 1 0
75142 1 0
75143 1 0
75144 1 0
79145 1 0
79146 1 0
M CHG 4 21 1 23 -1 53 1 55 -1
M END
3D SDF for NP0014591 (Hormaomycin B)
Mrv1652307042107073D
146152 0 0 0 0 999 V2000
0.6928 7.0276 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 6.2580 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 4.9408 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 4.3109 0.8250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5645 3.4007 -0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2051 2.1575 -0.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6063 0.9809 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 0.4619 1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 0.2994 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 0.3231 -1.9257 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0175 -0.0011 -2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3588 -0.4234 -2.7410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7417 -0.3101 -2.3043 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 0.7697 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 1.7833 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8031 0.8367 -1.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4815 -0.4517 -1.4505 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9346 -0.4230 -1.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7894 0.5416 -2.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7002 0.6389 -0.5166 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9236 0.2402 0.1872 N 0 3 0 0 0 4 0 0 0 0 0 0
10.0630 0.4579 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9207 -0.3800 -0.5141 O 0 5 0 0 0 1 0 0 0 0 0 0
5.8985 1.3088 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 2.6539 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 3.5616 -0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 2.9696 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1545 2.1262 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2295 2.8619 4.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 4.1764 3.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1347 5.5427 4.8996 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9540 4.2153 2.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7950 5.4101 1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -1.8073 -3.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 -2.0413 -4.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -2.8958 -2.3632 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 -3.2905 -1.6874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3125 -4.8045 -1.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2224 -5.1827 -3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -5.4877 -4.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -5.8670 -5.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 -5.9389 -6.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -5.6418 -5.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -5.2703 -4.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -3.0992 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 -2.7446 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -3.2534 0.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -2.6169 1.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3635 -3.3251 2.1533 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6659 -4.7879 1.9519 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3747 -5.3888 3.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0192 -5.8137 2.8061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9020 -7.1773 2.3122 N 0 3 0 0 0 4 0 0 0 0 0 0
-2.3503 -7.4036 1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3409 -8.1993 3.0174 O 0 5 0 0 0 1 0 0 0 0 0 0
-2.5723 -2.5196 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 -3.7199 -0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 -1.4407 -0.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2115 -0.4758 -0.4604 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1071 -0.4686 0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5937 -0.4214 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2797 -1.3896 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5685 -0.8579 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6939 -1.6655 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5550 -3.0225 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3077 -3.5834 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1999 -2.7357 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 0.8952 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 0.7647 -2.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 2.1500 -0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 2.9734 0.6433 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4421 3.5214 1.6036 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6961 4.3642 2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 4.4261 0.8614 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7320 5.6125 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 2.5287 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 1.9488 2.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 2.6453 1.1930 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 3.2401 1.8952 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9142 8.0876 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 6.6868 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 7.1787 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 6.7782 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 4.3458 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 4.9746 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 3.9374 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 3.2119 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 1.9209 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.4323 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -0.3530 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 -0.7797 -3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 0.8700 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 0.2447 -3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3505 -1.1639 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 1.6391 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3843 -0.8986 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9703 -1.2164 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4031 -1.4532 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1881 1.2582 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6763 0.1312 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3502 1.6227 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 0.5601 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2216 1.0577 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 2.4859 5.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 6.0353 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 -3.6595 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 -2.7695 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 -5.1435 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 -5.3375 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -5.4760 -3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 -6.1115 -6.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -6.2303 -7.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 -5.6937 -5.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 -5.0402 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 -3.9928 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 -1.5891 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 -2.8550 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -3.2149 3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -5.0718 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 -6.0966 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 -4.7643 4.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 -5.5108 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 -1.3100 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0400 -0.6293 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6277 0.5786 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 -1.2532 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -0.5275 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 0.4891 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7414 0.1992 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6963 -1.2789 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4177 -3.6656 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1539 -4.6234 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2322 -3.1791 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 2.7627 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 3.9886 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 2.7558 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 3.8919 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 5.3567 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 4.5258 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0069 3.9001 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 4.8280 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3558 5.3742 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 6.0883 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5000 6.4155 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 3.6700 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 2.6070 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
16 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
12 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
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
37 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
48 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
59 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
71 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 4 1 0 0 0 0
78 6 1 0 0 0 0
20 18 1 0 0 0 0
32 27 1 0 0 0 0
44 39 1 0 0 0 0
52 50 1 0 0 0 0
67 62 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 6 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 6 0 0 0
10 89 1 6 0 0 0
11 90 1 0 0 0 0
11 91 1 0 0 0 0
11 92 1 0 0 0 0
12 93 1 6 0 0 0
13 94 1 0 0 0 0
16 95 1 6 0 0 0
17 96 1 0 0 0 0
17 97 1 0 0 0 0
18 98 1 1 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
20101 1 6 0 0 0
24102 1 0 0 0 0
28103 1 0 0 0 0
29104 1 0 0 0 0
33105 1 0 0 0 0
36106 1 0 0 0 0
37107 1 6 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
40110 1 0 0 0 0
41111 1 0 0 0 0
42112 1 0 0 0 0
43113 1 0 0 0 0
44114 1 0 0 0 0
47115 1 0 0 0 0
48116 1 1 0 0 0
49117 1 0 0 0 0
49118 1 0 0 0 0
50119 1 6 0 0 0
51120 1 0 0 0 0
51121 1 0 0 0 0
52122 1 1 0 0 0
58123 1 0 0 0 0
59124 1 6 0 0 0
60125 1 6 0 0 0
61126 1 0 0 0 0
61127 1 0 0 0 0
61128 1 0 0 0 0
63129 1 0 0 0 0
64130 1 0 0 0 0
65131 1 0 0 0 0
66132 1 0 0 0 0
67133 1 0 0 0 0
70134 1 0 0 0 0
71135 1 6 0 0 0
72136 1 1 0 0 0
73137 1 0 0 0 0
73138 1 0 0 0 0
73139 1 0 0 0 0
74140 1 0 0 0 0
74141 1 0 0 0 0
75142 1 0 0 0 0
75143 1 0 0 0 0
75144 1 0 0 0 0
79145 1 0 0 0 0
79146 1 0 0 0 0
M CHG 4 21 1 23 -1 53 1 55 -1
M END
> <DATABASE_ID>
NP0014591
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON1C(Cl)=C([H])C([H])=C1C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])[C@@]([H])(C(\[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@@]1([H])[N+]([O-])=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@@]1([H])C([H])([H])[C@]1([H])[N+]([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C54H67ClN10O14/c1-6-14-32-22-42-54(73)79-30(5)46(61-49(68)38(24-35-26-41(35)65(77)78)57-50(69)39-19-20-43(55)63(39)74)52(71)58-36(21-31-15-10-8-11-16-31)47(66)56-37(23-34-25-40(34)64(75)76)48(67)60-45(29(4)33-17-12-9-13-18-33)51(70)59-44(28(3)7-2)53(72)62(42)27-32/h6,8-20,28-30,32,34-38,40-42,44-46,74H,7,21-27H2,1-5H3,(H,56,66)(H,57,69)(H,58,71)(H,59,70)(H,60,67)(H,61,68)/b14-6-/t28-,29+,30+,32-,34+,35-,36-,37+,38-,40+,41-,42-,44-,45-,46+/m0/s1
> <INCHI_KEY>
HSSQGTKMQIAYNB-ARSFXBAVSA-N
> <FORMULA>
C54H67ClN10O14
> <MOLECULAR_WEIGHT>
1115.64
> <EXACT_MASS>
1114.4526746
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
114.34452031086198
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1S,2S)-2-[(2S)-2-{[(3R,4R,7S,10R,16S,20R,21aS)-7-benzyl-16-[(2S)-butan-2-yl]-3-methyl-10-{[(1R,2R)-2-nitrocyclopropyl]methyl}-1,5,8,11,14,17-hexaoxo-13-[(1R)-1-phenylethyl]-20-[(1Z)-prop-1-en-1-yl]-icosahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-[(5-chloro-1-hydroxy-1H-pyrrol-2-yl)formamido]ethyl]cyclopropyl]nitro}-lambda1-oxidanyl
> <ALOGPS_LOGP>
3.65
> <JCHEM_LOGP>
2.7885733109999986
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.289217040398833
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.734758883895127
> <JCHEM_PKA_STRONGEST_BASIC>
-5.327630380417745
> <JCHEM_POLAR_SURFACE_AREA>
332.6499999999999
> <JCHEM_REFRACTIVITY>
282.8413
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.51e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S)-2-[(2S)-2-{[(3R,4R,7S,10R,16S,20R,21aS)-7-benzyl-16-[(2S)-butan-2-yl]-3-methyl-10-{[(1R,2R)-2-nitrocyclopropyl]methyl}-1,5,8,11,14,17-hexaoxo-13-[(1R)-1-phenylethyl]-20-[(1Z)-prop-1-en-1-yl]-tetradecahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-[(5-chloro-1-hydroxypyrrol-2-yl)formamido]ethyl]cyclopropylnitro]-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014591 (Hormaomycin B)
RDKit 3D
146152 0 0 0 0 0 0 0 0999 V2000
0.6928 7.0276 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 6.2580 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 4.9408 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 4.3109 0.8250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5645 3.4007 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2051 2.1575 -0.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6063 0.9809 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 0.4619 1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 0.2994 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 0.3231 -1.9257 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0175 -0.0011 -2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3588 -0.4234 -2.7410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7417 -0.3101 -2.3043 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 0.7697 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 1.7833 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8031 0.8367 -1.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4815 -0.4517 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9346 -0.4230 -1.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7894 0.5416 -2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7002 0.6389 -0.5166 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9236 0.2402 0.1872 N 0 0 0 0 0 4 0 0 0 0 0 0
10.0630 0.4579 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9207 -0.3800 -0.5141 O 0 0 0 0 0 1 0 0 0 0 0 0
5.8985 1.3088 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 2.6539 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 3.5616 -0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 2.9696 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1545 2.1262 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2295 2.8619 4.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 4.1764 3.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1347 5.5427 4.8996 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9540 4.2153 2.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7950 5.4101 1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -1.8073 -3.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 -2.0413 -4.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -2.8958 -2.3632 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 -3.2905 -1.6874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3125 -4.8045 -1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -5.1827 -3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -5.4877 -4.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -5.8670 -5.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 -5.9389 -6.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -5.6418 -5.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -5.2703 -4.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -3.0992 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 -2.7446 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -3.2534 0.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -2.6169 1.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3635 -3.3251 2.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 -4.7879 1.9519 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3747 -5.3888 3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0192 -5.8137 2.8061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9020 -7.1773 2.3122 N 0 0 0 0 0 4 0 0 0 0 0 0
-2.3503 -7.4036 1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3409 -8.1993 3.0174 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.5723 -2.5196 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 -3.7199 -0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 -1.4407 -0.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2115 -0.4758 -0.4604 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1071 -0.4686 0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5937 -0.4214 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2797 -1.3896 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5685 -0.8579 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6939 -1.6655 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5550 -3.0225 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3077 -3.5834 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1999 -2.7357 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 0.8952 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 0.7647 -2.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 2.1500 -0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 2.9734 0.6433 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4421 3.5214 1.6036 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6961 4.3642 2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 4.4261 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 5.6125 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 2.5287 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 1.9488 2.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 2.6453 1.1930 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 3.2401 1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 8.0876 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 6.6868 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 7.1787 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 6.7782 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 4.3458 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 4.9746 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 3.9374 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 3.2119 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 1.9209 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.4323 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -0.3530 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 -0.7797 -3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 0.8700 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 0.2447 -3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3505 -1.1639 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 1.6391 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3843 -0.8986 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9703 -1.2164 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4031 -1.4532 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1881 1.2582 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6763 0.1312 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3502 1.6227 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 0.5601 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2216 1.0577 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 2.4859 5.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 6.0353 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 -3.6595 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 -2.7695 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 -5.1435 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 -5.3375 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -5.4760 -3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 -6.1115 -6.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -6.2303 -7.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 -5.6937 -5.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 -5.0402 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 -3.9928 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 -1.5891 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 -2.8550 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -3.2149 3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -5.0718 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 -6.0966 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 -4.7643 4.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 -5.5108 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 -1.3100 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0400 -0.6293 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6277 0.5786 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 -1.2532 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -0.5275 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 0.4891 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7414 0.1992 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6963 -1.2789 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4177 -3.6656 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1539 -4.6234 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2322 -3.1791 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 2.7627 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 3.9886 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 2.7558 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 3.8919 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 5.3567 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 4.5258 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0069 3.9001 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 4.8280 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3558 5.3742 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 6.0883 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5000 6.4155 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 3.6700 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 2.6070 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
16 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 1 0
12 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
37 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
48 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
59 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
71 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 4 1 0
78 6 1 0
20 18 1 0
32 27 1 0
44 39 1 0
52 50 1 0
67 62 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
3 84 1 0
4 85 1 6
5 86 1 0
5 87 1 0
6 88 1 6
10 89 1 6
11 90 1 0
11 91 1 0
11 92 1 0
12 93 1 6
13 94 1 0
16 95 1 6
17 96 1 0
17 97 1 0
18 98 1 1
19 99 1 0
19100 1 0
20101 1 6
24102 1 0
28103 1 0
29104 1 0
33105 1 0
36106 1 0
37107 1 6
38108 1 0
38109 1 0
40110 1 0
41111 1 0
42112 1 0
43113 1 0
44114 1 0
47115 1 0
48116 1 1
49117 1 0
49118 1 0
50119 1 6
51120 1 0
51121 1 0
52122 1 1
58123 1 0
59124 1 6
60125 1 6
61126 1 0
61127 1 0
61128 1 0
63129 1 0
64130 1 0
65131 1 0
66132 1 0
67133 1 0
70134 1 0
71135 1 6
72136 1 1
73137 1 0
73138 1 0
73139 1 0
74140 1 0
74141 1 0
75142 1 0
75143 1 0
75144 1 0
79145 1 0
79146 1 0
M CHG 4 21 1 23 -1 53 1 55 -1
M END
PDB for NP0014591 (Hormaomycin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 0.693 7.028 1.220 0.00 0.00 C+0 HETATM 2 C UNK 0 1.921 6.258 1.223 0.00 0.00 C+0 HETATM 3 C UNK 0 1.883 4.941 1.032 0.00 0.00 C+0 HETATM 4 C UNK 0 0.585 4.311 0.825 0.00 0.00 C+0 HETATM 5 C UNK 0 0.565 3.401 -0.418 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.205 2.158 -0.026 0.00 0.00 C+0 HETATM 7 C UNK 0 0.606 0.981 0.309 0.00 0.00 C+0 HETATM 8 O UNK 0 0.578 0.462 1.476 0.00 0.00 O+0 HETATM 9 O UNK 0 1.473 0.299 -0.552 0.00 0.00 O+0 HETATM 10 C UNK 0 1.366 0.323 -1.926 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.018 -0.001 -2.440 0.00 0.00 C+0 HETATM 12 C UNK 0 2.359 -0.423 -2.741 0.00 0.00 C+0 HETATM 13 N UNK 0 3.742 -0.310 -2.304 0.00 0.00 N+0 HETATM 14 C UNK 0 4.340 0.770 -1.672 0.00 0.00 C+0 HETATM 15 O UNK 0 3.675 1.783 -1.372 0.00 0.00 O+0 HETATM 16 C UNK 0 5.803 0.837 -1.291 0.00 0.00 C+0 HETATM 17 C UNK 0 6.481 -0.452 -1.450 0.00 0.00 C+0 HETATM 18 C UNK 0 7.935 -0.423 -1.146 0.00 0.00 C+0 HETATM 19 C UNK 0 8.789 0.542 -2.045 0.00 0.00 C+0 HETATM 20 C UNK 0 8.700 0.639 -0.517 0.00 0.00 C+0 HETATM 21 N UNK 0 9.924 0.240 0.187 0.00 0.00 N+1 HETATM 22 O UNK 0 10.063 0.458 1.404 0.00 0.00 O+0 HETATM 23 O UNK 0 10.921 -0.380 -0.514 0.00 0.00 O-1 HETATM 24 N UNK 0 5.899 1.309 0.070 0.00 0.00 N+0 HETATM 25 C UNK 0 5.859 2.654 0.499 0.00 0.00 C+0 HETATM 26 O UNK 0 5.718 3.562 -0.349 0.00 0.00 O+0 HETATM 27 C UNK 0 5.985 2.970 1.939 0.00 0.00 C+0 HETATM 28 C UNK 0 6.154 2.126 2.994 0.00 0.00 C+0 HETATM 29 C UNK 0 6.229 2.862 4.156 0.00 0.00 C+0 HETATM 30 C UNK 0 6.101 4.176 3.775 0.00 0.00 C+0 HETATM 31 Cl UNK 0 6.135 5.543 4.900 0.00 0.00 Cl+0 HETATM 32 N UNK 0 5.954 4.215 2.428 0.00 0.00 N+0 HETATM 33 O UNK 0 5.795 5.410 1.741 0.00 0.00 O+0 HETATM 34 C UNK 0 2.026 -1.807 -3.127 0.00 0.00 C+0 HETATM 35 O UNK 0 2.113 -2.041 -4.404 0.00 0.00 O+0 HETATM 36 N UNK 0 1.646 -2.896 -2.363 0.00 0.00 N+0 HETATM 37 C UNK 0 0.434 -3.291 -1.687 0.00 0.00 C+0 HETATM 38 C UNK 0 0.313 -4.805 -1.962 0.00 0.00 C+0 HETATM 39 C UNK 0 0.222 -5.183 -3.346 0.00 0.00 C+0 HETATM 40 C UNK 0 1.361 -5.488 -4.065 0.00 0.00 C+0 HETATM 41 C UNK 0 1.267 -5.867 -5.416 0.00 0.00 C+0 HETATM 42 C UNK 0 0.037 -5.939 -6.034 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.102 -5.642 -5.339 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.984 -5.270 -4.013 0.00 0.00 C+0 HETATM 45 C UNK 0 0.568 -3.099 -0.198 0.00 0.00 C+0 HETATM 46 O UNK 0 1.752 -2.745 0.164 0.00 0.00 O+0 HETATM 47 N UNK 0 -0.383 -3.253 0.782 0.00 0.00 N+0 HETATM 48 C UNK 0 -1.659 -2.617 1.034 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.364 -3.325 2.153 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.666 -4.788 1.952 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.375 -5.389 3.181 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.019 -5.814 2.806 0.00 0.00 C+0 HETATM 53 N UNK 0 -1.902 -7.177 2.312 0.00 0.00 N+1 HETATM 54 O UNK 0 -2.350 -7.404 1.171 0.00 0.00 O+0 HETATM 55 O UNK 0 -1.341 -8.199 3.017 0.00 0.00 O-1 HETATM 56 C UNK 0 -2.572 -2.520 -0.126 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.734 -3.720 -0.615 0.00 0.00 O+0 HETATM 58 N UNK 0 -3.216 -1.441 -0.717 0.00 0.00 N+0 HETATM 59 C UNK 0 -4.212 -0.476 -0.460 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.107 -0.469 0.683 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.594 -0.421 2.068 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.280 -1.390 0.659 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.569 -0.858 0.820 0.00 0.00 C+0 HETATM 64 C UNK 0 -8.694 -1.666 0.809 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.555 -3.022 0.637 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.308 -3.583 0.475 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.200 -2.736 0.492 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.771 0.895 -0.895 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.123 0.765 -2.021 0.00 0.00 O+0 HETATM 70 N UNK 0 -3.915 2.150 -0.384 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.370 2.973 0.643 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.442 3.521 1.604 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.696 4.364 2.621 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.398 4.426 0.861 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.732 5.612 0.229 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.255 2.529 1.453 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.509 1.949 2.573 0.00 0.00 O+0 HETATM 78 N UNK 0 -0.878 2.645 1.193 0.00 0.00 N+0 HETATM 79 C UNK 0 0.275 3.240 1.895 0.00 0.00 C+0 HETATM 80 H UNK 0 0.914 8.088 1.559 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.112 6.687 1.888 0.00 0.00 H+0 HETATM 82 H UNK 0 0.244 7.179 0.200 0.00 0.00 H+0 HETATM 83 H UNK 0 2.885 6.778 1.383 0.00 0.00 H+0 HETATM 84 H UNK 0 2.788 4.346 1.028 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.283 4.975 0.846 0.00 0.00 H+0 HETATM 86 H UNK 0 0.015 3.937 -1.234 0.00 0.00 H+0 HETATM 87 H UNK 0 1.590 3.212 -0.657 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.986 1.921 -0.798 0.00 0.00 H+0 HETATM 89 H UNK 0 1.490 1.432 -2.201 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.662 -0.353 -1.598 0.00 0.00 H+0 HETATM 91 H UNK 0 0.024 -0.780 -3.206 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.514 0.870 -2.904 0.00 0.00 H+0 HETATM 93 H UNK 0 2.391 0.245 -3.693 0.00 0.00 H+0 HETATM 94 H UNK 0 4.351 -1.164 -2.511 0.00 0.00 H+0 HETATM 95 H UNK 0 6.188 1.639 -1.959 0.00 0.00 H+0 HETATM 96 H UNK 0 6.384 -0.899 -2.474 0.00 0.00 H+0 HETATM 97 H UNK 0 5.970 -1.216 -0.791 0.00 0.00 H+0 HETATM 98 H UNK 0 8.403 -1.453 -1.115 0.00 0.00 H+0 HETATM 99 H UNK 0 8.188 1.258 -2.633 0.00 0.00 H+0 HETATM 100 H UNK 0 9.676 0.131 -2.517 0.00 0.00 H+0 HETATM 101 H UNK 0 8.350 1.623 -0.192 0.00 0.00 H+0 HETATM 102 H UNK 0 6.016 0.560 0.821 0.00 0.00 H+0 HETATM 103 H UNK 0 6.222 1.058 2.949 0.00 0.00 H+0 HETATM 104 H UNK 0 6.363 2.486 5.177 0.00 0.00 H+0 HETATM 105 H UNK 0 5.093 6.035 2.141 0.00 0.00 H+0 HETATM 106 H UNK 0 2.413 -3.660 -2.210 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.466 -2.769 -1.978 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.585 -5.144 -1.413 0.00 0.00 H+0 HETATM 109 H UNK 0 1.163 -5.338 -1.473 0.00 0.00 H+0 HETATM 110 H UNK 0 2.349 -5.476 -3.681 0.00 0.00 H+0 HETATM 111 H UNK 0 2.141 -6.112 -6.001 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.058 -6.230 -7.086 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.065 -5.694 -5.806 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.867 -5.040 -3.462 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.137 -3.993 1.540 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.446 -1.589 1.462 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.331 -2.855 2.398 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.752 -3.215 3.116 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.200 -5.072 1.038 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.217 -6.097 3.016 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.484 -4.764 4.075 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.145 -5.511 3.436 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.820 -1.310 -1.745 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.040 -0.629 -1.335 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.628 0.579 0.594 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.019 -1.253 2.714 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.497 -0.528 2.112 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.845 0.489 2.650 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.741 0.199 0.962 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.696 -1.279 0.932 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.418 -3.666 0.627 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.154 -4.623 0.334 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.232 -3.179 0.366 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.669 2.763 -0.923 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.069 3.989 0.132 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.972 2.756 2.151 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.696 3.892 3.644 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.199 5.357 2.751 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.637 4.526 2.356 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.007 3.900 0.129 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.098 4.828 1.647 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.356 5.374 -0.788 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.957 6.088 0.860 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.500 6.415 0.055 0.00 0.00 H+0 HETATM 145 H UNK 0 0.043 3.670 2.859 0.00 0.00 H+0 HETATM 146 H UNK 0 1.155 2.607 1.904 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 CONECT 3 2 4 84 CONECT 4 3 5 79 85 CONECT 5 4 6 86 87 CONECT 6 5 7 78 88 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 12 89 CONECT 11 10 90 91 92 CONECT 12 10 13 34 93 CONECT 13 12 14 94 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 24 95 CONECT 17 16 18 96 97 CONECT 18 17 19 20 98 CONECT 19 18 20 99 100 CONECT 20 19 21 18 101 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 16 25 102 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 32 CONECT 28 27 29 103 CONECT 29 28 30 104 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 27 CONECT 33 32 105 CONECT 34 12 35 36 CONECT 35 34 CONECT 36 34 37 106 CONECT 37 36 38 45 107 CONECT 38 37 39 108 109 CONECT 39 38 40 44 CONECT 40 39 41 110 CONECT 41 40 42 111 CONECT 42 41 43 112 CONECT 43 42 44 113 CONECT 44 43 39 114 CONECT 45 37 46 47 CONECT 46 45 CONECT 47 45 48 115 CONECT 48 47 49 56 116 CONECT 49 48 50 117 118 CONECT 50 49 51 52 119 CONECT 51 50 52 120 121 CONECT 52 51 53 50 122 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 48 57 58 CONECT 57 56 CONECT 58 56 59 123 CONECT 59 58 60 68 124 CONECT 60 59 61 62 125 CONECT 61 60 126 127 128 CONECT 62 60 63 67 CONECT 63 62 64 129 CONECT 64 63 65 130 CONECT 65 64 66 131 CONECT 66 65 67 132 CONECT 67 66 62 133 CONECT 68 59 69 70 CONECT 69 68 CONECT 70 68 71 134 CONECT 71 70 72 76 135 CONECT 72 71 73 74 136 CONECT 73 72 137 138 139 CONECT 74 72 75 140 141 CONECT 75 74 142 143 144 CONECT 76 71 77 78 CONECT 77 76 CONECT 78 76 79 6 CONECT 79 78 4 145 146 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 3 CONECT 85 4 CONECT 86 5 CONECT 87 5 CONECT 88 6 CONECT 89 10 CONECT 90 11 CONECT 91 11 CONECT 92 11 CONECT 93 12 CONECT 94 13 CONECT 95 16 CONECT 96 17 CONECT 97 17 CONECT 98 18 CONECT 99 19 CONECT 100 19 CONECT 101 20 CONECT 102 24 CONECT 103 28 CONECT 104 29 CONECT 105 33 CONECT 106 36 CONECT 107 37 CONECT 108 38 CONECT 109 38 CONECT 110 40 CONECT 111 41 CONECT 112 42 CONECT 113 43 CONECT 114 44 CONECT 115 47 CONECT 116 48 CONECT 117 49 CONECT 118 49 CONECT 119 50 CONECT 120 51 CONECT 121 51 CONECT 122 52 CONECT 123 58 CONECT 124 59 CONECT 125 60 CONECT 126 61 CONECT 127 61 CONECT 128 61 CONECT 129 63 CONECT 130 64 CONECT 131 65 CONECT 132 66 CONECT 133 67 CONECT 134 70 CONECT 135 71 CONECT 136 72 CONECT 137 73 CONECT 138 73 CONECT 139 73 CONECT 140 74 CONECT 141 74 CONECT 142 75 CONECT 143 75 CONECT 144 75 CONECT 145 79 CONECT 146 79 MASTER 0 0 0 0 0 0 0 0 146 0 304 0 END SMILES for NP0014591 (Hormaomycin B)[H]ON1C(Cl)=C([H])C([H])=C1C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])[C@@]([H])(C(\[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@@]1([H])[N+]([O-])=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@@]1([H])C([H])([H])[C@]1([H])[N+]([O-])=O INCHI for NP0014591 (Hormaomycin B)InChI=1S/C54H67ClN10O14/c1-6-14-32-22-42-54(73)79-30(5)46(61-49(68)38(24-35-26-41(35)65(77)78)57-50(69)39-19-20-43(55)63(39)74)52(71)58-36(21-31-15-10-8-11-16-31)47(66)56-37(23-34-25-40(34)64(75)76)48(67)60-45(29(4)33-17-12-9-13-18-33)51(70)59-44(28(3)7-2)53(72)62(42)27-32/h6,8-20,28-30,32,34-38,40-42,44-46,74H,7,21-27H2,1-5H3,(H,56,66)(H,57,69)(H,58,71)(H,59,70)(H,60,67)(H,61,68)/b14-6-/t28-,29+,30+,32-,34+,35-,36-,37+,38-,40+,41-,42-,44-,45-,46+/m0/s1 3D Structure for NP0014591 (Hormaomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H67ClN10O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1115.6400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1114.45267 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(1S,2S)-2-[(2S)-2-{[(3R,4R,7S,10R,16S,20R,21aS)-7-benzyl-16-[(2S)-butan-2-yl]-3-methyl-10-{[(1R,2R)-2-nitrocyclopropyl]methyl}-1,5,8,11,14,17-hexaoxo-13-[(1R)-1-phenylethyl]-20-[(1Z)-prop-1-en-1-yl]-icosahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-[(5-chloro-1-hydroxy-1H-pyrrol-2-yl)formamido]ethyl]cyclopropyl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1S,2S)-2-[(2S)-2-{[(3R,4R,7S,10R,16S,20R,21aS)-7-benzyl-16-[(2S)-butan-2-yl]-3-methyl-10-{[(1R,2R)-2-nitrocyclopropyl]methyl}-1,5,8,11,14,17-hexaoxo-13-[(1R)-1-phenylethyl]-20-[(1Z)-prop-1-en-1-yl]-tetradecahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-[(5-chloro-1-hydroxypyrrol-2-yl)formamido]ethyl]cyclopropylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](C[C@@H]2C[C@H]2[N+]([O-])=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](NC(=O)[C@H](C[C@H]2C[C@@H]2[N+]([O-])=O)NC(=O)C2=CC=C(Cl)N2O)[C@@H](C)OC(=O)[C@@H]2C[C@@H](CN2C1=O)\C=C/C)[C@H](C)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H67ClN10O14/c1-6-14-32-22-42-54(73)79-30(5)46(61-49(68)38(24-35-26-41(35)65(77)78)57-50(69)39-19-20-43(55)63(39)74)52(71)58-36(21-31-15-10-8-11-16-31)47(66)56-37(23-34-25-40(34)64(75)76)48(67)60-45(29(4)33-17-12-9-13-18-33)51(70)59-44(28(3)7-2)53(72)62(42)27-32/h6,8-20,28-30,32,34-38,40-42,44-46,74H,7,21-27H2,1-5H3,(H,56,66)(H,57,69)(H,58,71)(H,59,70)(H,60,67)(H,61,68)/b14-6-/t28-,29+,30+,32-,34+,35-,36-,37+,38-,40+,41-,42-,44-,45-,46+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HSSQGTKMQIAYNB-ARSFXBAVSA-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 | NPA018697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78441494 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588308 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
