Showing NP-Card for Sulfomycin I (NP0021368)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:37:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021368 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sulfomycin I | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-{[(14R,17Z,24R,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1⁸,¹¹.1¹⁸,²¹.1²⁵,²⁸.1³²,³⁵.0²,⁷]Nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Sulfomycin I is found in Streptomyces, Streptomyces viridochromogenes and Streptomyces viridochromogenes var. sulfomycini nov. var. MCRL-1368. It was first documented in 1969 (PMID: 4305864). Based on a literature review very few articles have been published on 2-{[(14R,17Z,24R,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1⁸,¹¹.1¹⁸,²¹.1²⁵,²⁸.1³²,³⁵.0²,⁷]Nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021368 (Sulfomycin I)
Mrv1652307042107593D
140146 0 0 0 0 999 V2000
14.5769 -4.1837 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5722 -2.8150 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3215 -2.2608 0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9449 -0.9579 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8212 -0.0412 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5758 -0.4612 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6188 -1.3866 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2560 0.8219 0.9154 N 0 0 2 0 0 0 0 0 0 0 0 0
10.9329 2.1540 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8265 3.0640 1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5573 2.6857 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4722 3.9912 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 1.9059 1.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0637 2.3599 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 3.5829 1.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 1.4298 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1656 0.1609 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 -0.6335 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 -0.1601 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5561 1.0922 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 1.8714 1.3345 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 1.8576 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 2.4527 2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 3.1130 2.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 3.0207 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 2.2549 0.9150 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 3.6519 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0057 4.8500 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 3.0710 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 2.5204 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 1.4230 -1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3848 3.1784 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 2.4525 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 4.5580 -2.2744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6408 5.2614 -2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4030 6.3180 -3.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 5.0415 -2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6975 4.9810 -1.3053 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 4.8155 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1985 4.7673 -2.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 4.8929 -3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 4.8870 -4.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0145 4.7222 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 4.6755 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4379 4.5861 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8084 4.7225 0.9649 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 3.9088 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 4.5039 2.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 2.4326 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 1.6025 2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 0.0784 2.4179 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 0.5837 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2766 1.8751 1.5614 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7423 -0.0951 1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8709 0.5381 1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 -0.3390 2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8206 -0.1268 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2809 -1.2484 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 -1.1167 -1.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -2.6140 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4415 -2.9114 -0.7739 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3439 -4.2294 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5530 -4.7485 -0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4491 -3.8140 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9508 -4.0091 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -4.8732 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -6.0041 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 -6.8324 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6954 -7.8689 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -6.1500 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8435 -4.4393 -1.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3346 -3.2045 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -2.9146 -2.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 -2.0844 -0.9427 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6583 -2.0876 0.5179 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8867 -3.0733 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2183 -0.7996 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 -1.8056 -1.5933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1325 -2.3988 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2418 -3.2375 -2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 -2.3245 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 -3.4331 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 -2.8286 1.1740 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 -1.2138 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 -1.2505 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7991 -2.1526 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1283 -0.8036 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 -2.9052 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6493 -4.6902 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5115 -4.6528 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5154 -2.9966 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8246 -2.4107 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5696 -1.1468 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5682 1.1398 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4126 4.5680 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6012 4.5646 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5826 0.8605 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 -0.2592 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2191 -1.6677 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 2.3768 3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 5.3571 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 5.3744 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 3.0133 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 1.4110 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 2.8678 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 5.1269 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 3.8461 -5.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 5.4334 -5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9712 5.4629 -5.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5526 4.6987 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0211 3.6690 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1558 5.4222 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1344 4.4686 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3669 5.5090 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 1.8530 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7057 -1.1172 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8568 -1.2624 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5257 0.0950 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9516 -0.7286 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5346 0.7124 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 -3.9425 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4751 -3.2396 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1373 -5.0577 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9239 -6.3432 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 -7.4460 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1658 -7.4737 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 -8.1996 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 -8.8063 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -6.7464 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -5.3226 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -1.1797 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 -2.0810 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 -3.6549 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 -2.6442 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -3.8400 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 -0.8293 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4453 -1.0286 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 -4.4223 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4587 -0.3810 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0724 -0.1394 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 3 0 0 0
6 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 2 3 0 0 0
11 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 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 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 2 0 0 0 0
23 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 3 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 2 3 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
39 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
62 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
2 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 2 0 0 0 0
21 16 1 0 0 0 0
26 22 1 0 0 0 0
41 37 2 0 0 0 0
53 49 1 0 0 0 0
64 60 2 0 0 0 0
85 81 1 0 0 0 0
84 19 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
3 91 1 0 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 0 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
13 97 1 0 0 0 0
17 98 1 0 0 0 0
18 99 1 0 0 0 0
23100 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
33104 1 0 0 0 0
33105 1 0 0 0 0
34106 1 0 0 0 0
42107 1 0 0 0 0
42108 1 0 0 0 0
42109 1 0 0 0 0
44110 1 0 0 0 0
45111 1 0 0 0 0
45112 1 0 0 0 0
45113 1 0 0 0 0
46114 1 0 0 0 0
50115 1 0 0 0 0
54116 1 1 0 0 0
56117 1 0 0 0 0
56118 1 0 0 0 0
56119 1 0 0 0 0
57120 1 0 0 0 0
65121 1 0 0 0 0
65122 1 0 0 0 0
65123 1 0 0 0 0
67124 1 0 0 0 0
68125 1 1 0 0 0
69126 1 0 0 0 0
69127 1 0 0 0 0
69128 1 0 0 0 0
70129 1 0 0 0 0
71130 1 0 0 0 0
74131 1 1 0 0 0
75132 1 1 0 0 0
76133 1 0 0 0 0
76134 1 0 0 0 0
76135 1 0 0 0 0
77136 1 0 0 0 0
78137 1 0 0 0 0
82138 1 0 0 0 0
87139 1 0 0 0 0
87140 1 0 0 0 0
M END
3D MOL for NP0021368 (Sulfomycin I)
RDKit 3D
140146 0 0 0 0 0 0 0 0999 V2000
14.5769 -4.1837 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5722 -2.8150 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3215 -2.2608 0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9449 -0.9579 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8212 -0.0412 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5758 -0.4612 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6188 -1.3866 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2560 0.8219 0.9154 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9329 2.1540 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8265 3.0640 1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5573 2.6857 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4722 3.9912 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 1.9059 1.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0637 2.3599 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 3.5829 1.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 1.4298 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1656 0.1609 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 -0.6335 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 -0.1601 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5561 1.0922 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 1.8714 1.3345 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 1.8576 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 2.4527 2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 3.1130 2.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 3.0207 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 2.2549 0.9150 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 3.6519 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0057 4.8500 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 3.0710 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 2.5204 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 1.4230 -1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3848 3.1784 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 2.4525 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 4.5580 -2.2744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6408 5.2614 -2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4030 6.3180 -3.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 5.0415 -2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6975 4.9810 -1.3053 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 4.8155 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1985 4.7673 -2.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 4.8929 -3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 4.8870 -4.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0145 4.7222 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 4.6755 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4379 4.5861 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8084 4.7225 0.9649 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 3.9088 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 4.5039 2.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 2.4326 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 1.6025 2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 0.0784 2.4179 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 0.5837 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2766 1.8751 1.5614 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7423 -0.0951 1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8709 0.5381 1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 -0.3390 2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8206 -0.1268 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2809 -1.2484 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 -1.1167 -1.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -2.6140 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4415 -2.9114 -0.7739 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3439 -4.2294 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5530 -4.7485 -0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4491 -3.8140 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9508 -4.0091 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -4.8732 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -6.0041 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 -6.8324 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6954 -7.8689 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -6.1500 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8435 -4.4393 -1.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3346 -3.2045 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -2.9146 -2.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 -2.0844 -0.9427 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6583 -2.0876 0.5179 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8867 -3.0733 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2183 -0.7996 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 -1.8056 -1.5933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1325 -2.3988 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2418 -3.2375 -2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 -2.3245 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 -3.4331 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 -2.8286 1.1740 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 -1.2138 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 -1.2505 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7991 -2.1526 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1283 -0.8036 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 -2.9052 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6493 -4.6902 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5115 -4.6528 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5154 -2.9966 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8246 -2.4107 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5696 -1.1468 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5682 1.1398 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4126 4.5680 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6012 4.5646 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5826 0.8605 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 -0.2592 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2191 -1.6677 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 2.3768 3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 5.3571 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 5.3744 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 3.0133 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 1.4110 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 2.8678 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 5.1269 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 3.8461 -5.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 5.4334 -5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9712 5.4629 -5.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5526 4.6987 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0211 3.6690 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1558 5.4222 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1344 4.4686 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3669 5.5090 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 1.8530 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7057 -1.1172 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8568 -1.2624 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5257 0.0950 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9516 -0.7286 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5346 0.7124 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 -3.9425 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4751 -3.2396 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1373 -5.0577 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9239 -6.3432 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 -7.4460 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1658 -7.4737 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 -8.1996 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 -8.8063 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -6.7464 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -5.3226 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -1.1797 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 -2.0810 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 -3.6549 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 -2.6442 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -3.8400 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 -0.8293 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4453 -1.0286 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 -4.4223 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4587 -0.3810 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0724 -0.1394 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 3
11 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 3
27 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 2 3
32 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
41 42 1 0
39 43 1 0
43 44 2 0
44 45 1 0
43 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
64 65 1 0
62 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
68 70 1 0
66 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
74 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 2 0
82 83 1 0
83 84 1 0
84 85 2 0
2 86 1 0
86 87 1 0
86 88 2 0
21 16 1 0
26 22 1 0
41 37 2 0
53 49 1 0
64 60 2 0
85 81 1 0
84 19 1 0
1 89 1 0
1 90 1 0
3 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
12 95 1 0
12 96 1 0
13 97 1 0
17 98 1 0
18 99 1 0
23100 1 0
28101 1 0
28102 1 0
29103 1 0
33104 1 0
33105 1 0
34106 1 0
42107 1 0
42108 1 0
42109 1 0
44110 1 0
45111 1 0
45112 1 0
45113 1 0
46114 1 0
50115 1 0
54116 1 1
56117 1 0
56118 1 0
56119 1 0
57120 1 0
65121 1 0
65122 1 0
65123 1 0
67124 1 0
68125 1 1
69126 1 0
69127 1 0
69128 1 0
70129 1 0
71130 1 0
74131 1 1
75132 1 1
76133 1 0
76134 1 0
76135 1 0
77136 1 0
78137 1 0
82138 1 0
87139 1 0
87140 1 0
M END
3D SDF for NP0021368 (Sulfomycin I)
Mrv1652307042107593D
140146 0 0 0 0 999 V2000
14.5769 -4.1837 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5722 -2.8150 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3215 -2.2608 0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9449 -0.9579 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8212 -0.0412 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5758 -0.4612 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6188 -1.3866 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2560 0.8219 0.9154 N 0 0 2 0 0 0 0 0 0 0 0 0
10.9329 2.1540 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8265 3.0640 1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5573 2.6857 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4722 3.9912 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 1.9059 1.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0637 2.3599 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 3.5829 1.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 1.4298 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1656 0.1609 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 -0.6335 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 -0.1601 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5561 1.0922 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 1.8714 1.3345 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 1.8576 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 2.4527 2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 3.1130 2.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 3.0207 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 2.2549 0.9150 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 3.6519 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0057 4.8500 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 3.0710 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 2.5204 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 1.4230 -1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3848 3.1784 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 2.4525 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 4.5580 -2.2744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6408 5.2614 -2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4030 6.3180 -3.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 5.0415 -2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6975 4.9810 -1.3053 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 4.8155 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1985 4.7673 -2.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 4.8929 -3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 4.8870 -4.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0145 4.7222 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 4.6755 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4379 4.5861 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8084 4.7225 0.9649 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 3.9088 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 4.5039 2.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 2.4326 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 1.6025 2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 0.0784 2.4179 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 0.5837 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2766 1.8751 1.5614 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7423 -0.0951 1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8709 0.5381 1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 -0.3390 2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8206 -0.1268 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2809 -1.2484 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 -1.1167 -1.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -2.6140 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4415 -2.9114 -0.7739 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3439 -4.2294 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5530 -4.7485 -0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4491 -3.8140 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9508 -4.0091 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -4.8732 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -6.0041 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 -6.8324 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6954 -7.8689 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -6.1500 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8435 -4.4393 -1.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3346 -3.2045 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -2.9146 -2.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 -2.0844 -0.9427 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6583 -2.0876 0.5179 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8867 -3.0733 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2183 -0.7996 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 -1.8056 -1.5933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1325 -2.3988 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2418 -3.2375 -2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 -2.3245 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 -3.4331 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 -2.8286 1.1740 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 -1.2138 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 -1.2505 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7991 -2.1526 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1283 -0.8036 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 -2.9052 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6493 -4.6902 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5115 -4.6528 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5154 -2.9966 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8246 -2.4107 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5696 -1.1468 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5682 1.1398 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4126 4.5680 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6012 4.5646 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5826 0.8605 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 -0.2592 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2191 -1.6677 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 2.3768 3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 5.3571 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 5.3744 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 3.0133 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 1.4110 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 2.8678 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 5.1269 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 3.8461 -5.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 5.4334 -5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9712 5.4629 -5.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5526 4.6987 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0211 3.6690 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1558 5.4222 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1344 4.4686 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3669 5.5090 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 1.8530 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7057 -1.1172 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8568 -1.2624 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5257 0.0950 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9516 -0.7286 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5346 0.7124 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 -3.9425 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4751 -3.2396 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1373 -5.0577 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9239 -6.3432 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 -7.4460 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1658 -7.4737 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 -8.1996 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 -8.8063 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -6.7464 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -5.3226 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -1.1797 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 -2.0810 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 -3.6549 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 -2.6442 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -3.8400 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 -0.8293 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4453 -1.0286 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 -4.4223 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4587 -0.3810 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0724 -0.1394 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 3 0 0 0
6 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 2 3 0 0 0
11 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 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 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 2 0 0 0 0
23 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 3 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 2 3 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
39 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
62 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
2 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 2 0 0 0 0
21 16 1 0 0 0 0
26 22 1 0 0 0 0
41 37 2 0 0 0 0
53 49 1 0 0 0 0
64 60 2 0 0 0 0
85 81 1 0 0 0 0
84 19 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
3 91 1 0 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 0 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
13 97 1 0 0 0 0
17 98 1 0 0 0 0
18 99 1 0 0 0 0
23100 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
33104 1 0 0 0 0
33105 1 0 0 0 0
34106 1 0 0 0 0
42107 1 0 0 0 0
42108 1 0 0 0 0
42109 1 0 0 0 0
44110 1 0 0 0 0
45111 1 0 0 0 0
45112 1 0 0 0 0
45113 1 0 0 0 0
46114 1 0 0 0 0
50115 1 0 0 0 0
54116 1 1 0 0 0
56117 1 0 0 0 0
56118 1 0 0 0 0
56119 1 0 0 0 0
57120 1 0 0 0 0
65121 1 0 0 0 0
65122 1 0 0 0 0
65123 1 0 0 0 0
67124 1 0 0 0 0
68125 1 1 0 0 0
69126 1 0 0 0 0
69127 1 0 0 0 0
69128 1 0 0 0 0
70129 1 0 0 0 0
71130 1 0 0 0 0
74131 1 1 0 0 0
75132 1 1 0 0 0
76133 1 0 0 0 0
76134 1 0 0 0 0
76135 1 0 0 0 0
77136 1 0 0 0 0
78137 1 0 0 0 0
82138 1 0 0 0 0
87139 1 0 0 0 0
87140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021368
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C(\[H])=C1/N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(OC([H])([H])[H])N([H])C(=O)C2=C(OC1=N2)C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/b29-12-,31-15-/t19-,25-,35-,52-/m1/s1
> <INCHI_KEY>
HLGFNEKJPGHMHW-JVXNPTBMSA-N
> <FORMULA>
C54H52N16O16S2
> <MOLECULAR_WEIGHT>
1245.23
> <EXACT_MASS>
1244.318862006
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
125.68676941594568
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14R,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide
> <ALOGPS_LOGP>
3.26
> <JCHEM_LOGP>
-2.616314586333332
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.336876840239107
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.205625661702285
> <JCHEM_POLAR_SURFACE_AREA>
471.4399999999999
> <JCHEM_REFRACTIVITY>
321.4128
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.20e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14R,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021368 (Sulfomycin I)
RDKit 3D
140146 0 0 0 0 0 0 0 0999 V2000
14.5769 -4.1837 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5722 -2.8150 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3215 -2.2608 0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9449 -0.9579 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8212 -0.0412 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5758 -0.4612 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6188 -1.3866 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2560 0.8219 0.9154 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9329 2.1540 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8265 3.0640 1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5573 2.6857 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4722 3.9912 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 1.9059 1.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0637 2.3599 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 3.5829 1.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 1.4298 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1656 0.1609 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 -0.6335 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 -0.1601 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5561 1.0922 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 1.8714 1.3345 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 1.8576 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 2.4527 2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 3.1130 2.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 3.0207 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 2.2549 0.9150 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 3.6519 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0057 4.8500 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 3.0710 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 2.5204 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 1.4230 -1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3848 3.1784 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 2.4525 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 4.5580 -2.2744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6408 5.2614 -2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4030 6.3180 -3.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 5.0415 -2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6975 4.9810 -1.3053 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 4.8155 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1985 4.7673 -2.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 4.8929 -3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 4.8870 -4.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0145 4.7222 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 4.6755 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4379 4.5861 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8084 4.7225 0.9649 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 3.9088 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 4.5039 2.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 2.4326 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 1.6025 2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 0.0784 2.4179 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 0.5837 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2766 1.8751 1.5614 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7423 -0.0951 1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8709 0.5381 1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 -0.3390 2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8206 -0.1268 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2809 -1.2484 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 -1.1167 -1.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -2.6140 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4415 -2.9114 -0.7739 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3439 -4.2294 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5530 -4.7485 -0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4491 -3.8140 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9508 -4.0091 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -4.8732 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -6.0041 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 -6.8324 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6954 -7.8689 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -6.1500 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8435 -4.4393 -1.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3346 -3.2045 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -2.9146 -2.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 -2.0844 -0.9427 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6583 -2.0876 0.5179 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8867 -3.0733 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2183 -0.7996 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 -1.8056 -1.5933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1325 -2.3988 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2418 -3.2375 -2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 -2.3245 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 -3.4331 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 -2.8286 1.1740 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 -1.2138 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 -1.2505 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7991 -2.1526 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1283 -0.8036 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 -2.9052 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6493 -4.6902 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5115 -4.6528 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5154 -2.9966 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8246 -2.4107 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5696 -1.1468 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5682 1.1398 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4126 4.5680 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6012 4.5646 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5826 0.8605 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 -0.2592 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2191 -1.6677 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 2.3768 3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 5.3571 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 5.3744 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 3.0133 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 1.4110 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 2.8678 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 5.1269 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 3.8461 -5.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 5.4334 -5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9712 5.4629 -5.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5526 4.6987 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0211 3.6690 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1558 5.4222 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1344 4.4686 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3669 5.5090 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 1.8530 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7057 -1.1172 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8568 -1.2624 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5257 0.0950 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9516 -0.7286 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5346 0.7124 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 -3.9425 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4751 -3.2396 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1373 -5.0577 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9239 -6.3432 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 -7.4460 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1658 -7.4737 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 -8.1996 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 -8.8063 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -6.7464 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -5.3226 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -1.1797 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 -2.0810 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 -3.6549 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 -2.6442 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -3.8400 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 -0.8293 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4453 -1.0286 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 -4.4223 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4587 -0.3810 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0724 -0.1394 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 3
11 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 3
27 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 2 3
32 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
41 42 1 0
39 43 1 0
43 44 2 0
44 45 1 0
43 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
64 65 1 0
62 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
68 70 1 0
66 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
74 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 2 0
82 83 1 0
83 84 1 0
84 85 2 0
2 86 1 0
86 87 1 0
86 88 2 0
21 16 1 0
26 22 1 0
41 37 2 0
53 49 1 0
64 60 2 0
85 81 1 0
84 19 1 0
1 89 1 0
1 90 1 0
3 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
12 95 1 0
12 96 1 0
13 97 1 0
17 98 1 0
18 99 1 0
23100 1 0
28101 1 0
28102 1 0
29103 1 0
33104 1 0
33105 1 0
34106 1 0
42107 1 0
42108 1 0
42109 1 0
44110 1 0
45111 1 0
45112 1 0
45113 1 0
46114 1 0
50115 1 0
54116 1 1
56117 1 0
56118 1 0
56119 1 0
57120 1 0
65121 1 0
65122 1 0
65123 1 0
67124 1 0
68125 1 1
69126 1 0
69127 1 0
69128 1 0
70129 1 0
71130 1 0
74131 1 1
75132 1 1
76133 1 0
76134 1 0
76135 1 0
77136 1 0
78137 1 0
82138 1 0
87139 1 0
87140 1 0
M END
PDB for NP0021368 (Sulfomycin I)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 14.577 -4.184 -0.291 0.00 0.00 C+0 HETATM 2 C UNK 0 14.572 -2.815 -0.113 0.00 0.00 C+0 HETATM 3 N UNK 0 13.322 -2.261 0.190 0.00 0.00 N+0 HETATM 4 C UNK 0 12.945 -0.958 0.435 0.00 0.00 C+0 HETATM 5 O UNK 0 13.821 -0.041 0.421 0.00 0.00 O+0 HETATM 6 C UNK 0 11.576 -0.461 0.719 0.00 0.00 C+0 HETATM 7 C UNK 0 10.619 -1.387 0.717 0.00 0.00 C+0 HETATM 8 N UNK 0 11.256 0.822 0.915 0.00 0.00 N+0 HETATM 9 C UNK 0 10.933 2.154 1.119 0.00 0.00 C+0 HETATM 10 O UNK 0 11.826 3.064 1.173 0.00 0.00 O+0 HETATM 11 C UNK 0 9.557 2.686 1.281 0.00 0.00 C+0 HETATM 12 C UNK 0 9.472 3.991 1.498 0.00 0.00 C+0 HETATM 13 N UNK 0 8.391 1.906 1.159 0.00 0.00 N+0 HETATM 14 C UNK 0 7.064 2.360 1.244 0.00 0.00 C+0 HETATM 15 O UNK 0 6.795 3.583 1.476 0.00 0.00 O+0 HETATM 16 C UNK 0 5.938 1.430 1.067 0.00 0.00 C+0 HETATM 17 C UNK 0 6.166 0.161 0.631 0.00 0.00 C+0 HETATM 18 C UNK 0 5.043 -0.634 0.483 0.00 0.00 C+0 HETATM 19 C UNK 0 3.732 -0.160 0.766 0.00 0.00 C+0 HETATM 20 C UNK 0 3.556 1.092 1.195 0.00 0.00 C+0 HETATM 21 N UNK 0 4.715 1.871 1.335 0.00 0.00 N+0 HETATM 22 C UNK 0 2.391 1.858 1.615 0.00 0.00 C+0 HETATM 23 C UNK 0 2.168 2.453 2.889 0.00 0.00 C+0 HETATM 24 O UNK 0 1.081 3.113 2.853 0.00 0.00 O+0 HETATM 25 C UNK 0 0.525 3.021 1.636 0.00 0.00 C+0 HETATM 26 N UNK 0 1.336 2.255 0.915 0.00 0.00 N+0 HETATM 27 C UNK 0 -0.734 3.652 1.175 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.006 4.850 1.663 0.00 0.00 C+0 HETATM 29 N UNK 0 -1.638 3.071 0.266 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.294 2.520 -1.019 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.811 1.423 -1.324 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.385 3.178 -1.964 0.00 0.00 C+0 HETATM 33 C UNK 0 0.558 2.453 -2.521 0.00 0.00 C+0 HETATM 34 N UNK 0 -0.510 4.558 -2.274 0.00 0.00 N+0 HETATM 35 C UNK 0 -1.641 5.261 -2.698 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.403 6.318 -3.440 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.053 5.042 -2.471 0.00 0.00 C+0 HETATM 38 N UNK 0 -3.697 4.981 -1.305 0.00 0.00 N+0 HETATM 39 C UNK 0 -5.012 4.816 -1.481 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.199 4.767 -2.805 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.090 4.893 -3.421 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.898 4.887 -4.928 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.014 4.722 -0.417 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.308 4.676 -0.814 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.438 4.586 0.144 0.00 0.00 C+0 HETATM 46 N UNK 0 -5.808 4.723 0.965 0.00 0.00 N+0 HETATM 47 C UNK 0 -5.027 3.909 1.796 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.117 4.504 2.485 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.171 2.433 1.943 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.217 1.603 2.496 0.00 0.00 C+0 HETATM 51 S UNK 0 -5.006 0.078 2.418 0.00 0.00 S+0 HETATM 52 C UNK 0 -6.469 0.584 1.700 0.00 0.00 C+0 HETATM 53 N UNK 0 -6.277 1.875 1.561 0.00 0.00 N+0 HETATM 54 C UNK 0 -7.742 -0.095 1.262 0.00 0.00 C+0 HETATM 55 O UNK 0 -8.871 0.538 1.727 0.00 0.00 O+0 HETATM 56 C UNK 0 -9.566 -0.339 2.555 0.00 0.00 C+0 HETATM 57 N UNK 0 -7.821 -0.127 -0.189 0.00 0.00 N+0 HETATM 58 C UNK 0 -8.281 -1.248 -0.924 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.233 -1.117 -1.783 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.758 -2.614 -0.803 0.00 0.00 C+0 HETATM 61 N UNK 0 -6.441 -2.911 -0.774 0.00 0.00 N+0 HETATM 62 C UNK 0 -6.344 -4.229 -0.671 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.553 -4.749 -0.633 0.00 0.00 O+0 HETATM 64 C UNK 0 -8.449 -3.814 -0.710 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.951 -4.009 -0.703 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.014 -4.873 -0.620 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.981 -6.004 0.101 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.783 -6.832 0.301 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.695 -7.869 -0.810 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.615 -6.150 0.475 0.00 0.00 O+0 HETATM 71 N UNK 0 -3.844 -4.439 -1.277 0.00 0.00 N+0 HETATM 72 C UNK 0 -3.335 -3.204 -1.644 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.450 -2.915 -2.918 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.661 -2.084 -0.943 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.658 -2.088 0.518 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.887 -3.073 1.274 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.218 -0.800 0.919 0.00 0.00 O+0 HETATM 78 N UNK 0 -1.379 -1.806 -1.593 0.00 0.00 N+0 HETATM 79 C UNK 0 -0.133 -2.399 -1.467 0.00 0.00 C+0 HETATM 80 O UNK 0 0.242 -3.237 -2.438 0.00 0.00 O+0 HETATM 81 C UNK 0 0.957 -2.325 -0.453 0.00 0.00 C+0 HETATM 82 C UNK 0 1.343 -3.433 0.324 0.00 0.00 C+0 HETATM 83 S UNK 0 2.692 -2.829 1.174 0.00 0.00 S+0 HETATM 84 C UNK 0 2.713 -1.214 0.514 0.00 0.00 C+0 HETATM 85 N UNK 0 1.704 -1.250 -0.289 0.00 0.00 N+0 HETATM 86 C UNK 0 15.799 -2.153 -0.273 0.00 0.00 C+0 HETATM 87 N UNK 0 16.128 -0.804 -0.173 0.00 0.00 N+0 HETATM 88 O UNK 0 16.826 -2.905 -0.570 0.00 0.00 O+0 HETATM 89 H UNK 0 13.649 -4.690 -0.187 0.00 0.00 H+0 HETATM 90 H UNK 0 15.511 -4.653 -0.526 0.00 0.00 H+0 HETATM 91 H UNK 0 12.515 -2.997 0.246 0.00 0.00 H+0 HETATM 92 H UNK 0 10.825 -2.411 0.522 0.00 0.00 H+0 HETATM 93 H UNK 0 9.570 -1.147 0.917 0.00 0.00 H+0 HETATM 94 H UNK 0 12.568 1.140 1.004 0.00 0.00 H+0 HETATM 95 H UNK 0 10.413 4.568 1.537 0.00 0.00 H+0 HETATM 96 H UNK 0 8.601 4.565 1.640 0.00 0.00 H+0 HETATM 97 H UNK 0 8.583 0.861 0.991 0.00 0.00 H+0 HETATM 98 H UNK 0 7.149 -0.259 0.395 0.00 0.00 H+0 HETATM 99 H UNK 0 5.219 -1.668 0.156 0.00 0.00 H+0 HETATM 100 H UNK 0 2.813 2.377 3.773 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.345 5.357 2.369 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.880 5.374 1.380 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.676 3.013 0.484 0.00 0.00 H+0 HETATM 104 H UNK 0 0.668 1.411 -2.299 0.00 0.00 H+0 HETATM 105 H UNK 0 1.257 2.868 -3.216 0.00 0.00 H+0 HETATM 106 H UNK 0 0.402 5.127 -2.170 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.868 3.846 -5.231 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.752 5.433 -5.367 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.971 5.463 -5.189 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.553 4.699 -1.848 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.021 3.669 -0.114 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.156 5.422 -0.029 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.134 4.469 1.189 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.367 5.509 1.536 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.209 1.853 2.888 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.706 -1.117 1.692 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.857 -1.262 1.962 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.526 0.095 2.927 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.952 -0.729 3.397 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.535 0.712 -0.734 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.225 -3.942 0.379 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.475 -3.240 -1.269 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.137 -5.058 -1.022 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.924 -6.343 0.582 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.933 -7.446 1.239 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.166 -7.474 -1.729 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.641 -8.200 -0.968 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.244 -8.806 -0.531 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.850 -6.746 0.364 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.216 -5.323 -1.581 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.312 -1.180 -1.218 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.746 -2.081 0.831 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.612 -3.655 1.929 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.184 -2.644 2.057 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.371 -3.840 0.703 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.657 -0.829 1.714 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.445 -1.029 -2.325 0.00 0.00 H+0 HETATM 138 H UNK 0 0.915 -4.422 0.372 0.00 0.00 H+0 HETATM 139 H UNK 0 16.459 -0.381 0.723 0.00 0.00 H+0 HETATM 140 H UNK 0 16.072 -0.139 -1.000 0.00 0.00 H+0 CONECT 1 2 89 90 CONECT 2 1 3 86 CONECT 3 2 4 91 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 92 93 CONECT 8 6 9 94 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 95 96 CONECT 13 11 14 97 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 CONECT 17 16 18 98 CONECT 18 17 19 99 CONECT 19 18 20 84 CONECT 20 19 21 22 CONECT 21 20 16 CONECT 22 20 23 26 CONECT 23 22 24 100 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 22 CONECT 27 25 28 29 CONECT 28 27 101 102 CONECT 29 27 30 103 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 104 105 CONECT 34 32 35 106 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 CONECT 38 37 39 CONECT 39 38 40 43 CONECT 40 39 41 CONECT 41 40 42 37 CONECT 42 41 107 108 109 CONECT 43 39 44 46 CONECT 44 43 45 110 CONECT 45 44 111 112 113 CONECT 46 43 47 114 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 53 CONECT 50 49 51 115 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 49 CONECT 54 52 55 57 116 CONECT 55 54 56 CONECT 56 55 117 118 119 CONECT 57 54 58 120 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 64 CONECT 61 60 62 CONECT 62 61 63 66 CONECT 63 62 64 CONECT 64 63 65 60 CONECT 65 64 121 122 123 CONECT 66 62 67 71 CONECT 67 66 68 124 CONECT 68 67 69 70 125 CONECT 69 68 126 127 128 CONECT 70 68 129 CONECT 71 66 72 130 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 78 131 CONECT 75 74 76 77 132 CONECT 76 75 133 134 135 CONECT 77 75 136 CONECT 78 74 79 137 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 85 CONECT 82 81 83 138 CONECT 83 82 84 CONECT 84 83 85 19 CONECT 85 84 81 CONECT 86 2 87 88 CONECT 87 86 139 140 CONECT 88 86 CONECT 89 1 CONECT 90 1 CONECT 91 3 CONECT 92 7 CONECT 93 7 CONECT 94 8 CONECT 95 12 CONECT 96 12 CONECT 97 13 CONECT 98 17 CONECT 99 18 CONECT 100 23 CONECT 101 28 CONECT 102 28 CONECT 103 29 CONECT 104 33 CONECT 105 33 CONECT 106 34 CONECT 107 42 CONECT 108 42 CONECT 109 42 CONECT 110 44 CONECT 111 45 CONECT 112 45 CONECT 113 45 CONECT 114 46 CONECT 115 50 CONECT 116 54 CONECT 117 56 CONECT 118 56 CONECT 119 56 CONECT 120 57 CONECT 121 65 CONECT 122 65 CONECT 123 65 CONECT 124 67 CONECT 125 68 CONECT 126 69 CONECT 127 69 CONECT 128 69 CONECT 129 70 CONECT 130 71 CONECT 131 74 CONECT 132 75 CONECT 133 76 CONECT 134 76 CONECT 135 76 CONECT 136 77 CONECT 137 78 CONECT 138 82 CONECT 139 87 CONECT 140 87 MASTER 0 0 0 0 0 0 0 0 140 0 292 0 END SMILES for NP0021368 (Sulfomycin I)[H]O[C@@]([H])(C(\[H])=C1/N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(OC([H])([H])[H])N([H])C(=O)C2=C(OC1=N2)C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0021368 (Sulfomycin I)InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/b29-12-,31-15-/t19-,25-,35-,52-/m1/s1 3D Structure for NP0021368 (Sulfomycin I) | 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| Synonyms |
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| Chemical Formula | C54H52N16O16S2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1245.2300 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1244.31886 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14R,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14R,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@H]1NC(=O)C2=C(C)OC(=N2)\C(NC(=O)[C@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)C2=COC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=C(C)OC(=N2)\C(NC(=O)C2=CSC1=N2)=C\C)[C@@H](C)O)=C\[C@@H](C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/b29-12-,31-15-/t19-,25-,35-,52-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HLGFNEKJPGHMHW-JVXNPTBMSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021228 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443188 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589217 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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