Showing NP-Card for Methylsulfomycin I (NP0003074)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:10:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003074 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Methylsulfomycin I | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Methylsulfomycin I is found in Streptomyces and Streptomyces sp. HIL Y-9420704. Methylsulfomycin I was first documented in 1999 (PMID: 10579874). Based on a literature review very few articles have been published on 2-{[(17Z,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-17-(2-hydroxypropylidene)-24-methoxy-20,34,44-trimethyl-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 (PMID: 12061546) (PMID: 12061547). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003074 (Methylsulfomycin I)
Mrv1652307012117063D
143149 0 0 0 0 999 V2000
13.8118 -0.3256 -3.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7062 -0.6027 -3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4438 0.1258 -1.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4472 0.1235 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4534 -0.6400 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5550 1.1235 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5228 1.8464 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4839 1.0252 1.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4456 1.7822 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4416 2.5563 2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3196 1.8695 3.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6120 2.6405 4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0063 1.4517 2.9925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8817 1.8042 3.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1235 2.4987 4.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4931 1.5460 3.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5937 2.4873 4.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2719 2.3894 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 1.3464 3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 0.4408 2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 0.6067 2.7315 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2478 -0.7965 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -0.9791 0.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -2.2418 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -2.8556 1.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 -2.0647 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 -2.3952 2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 -2.8589 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -4.0470 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -2.4113 -1.8689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 -1.4034 -2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 -0.2058 -2.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -1.4920 -3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 -0.6579 -4.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 -2.2687 -2.8613 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -3.4412 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 -4.5354 -2.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -3.7302 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 -2.9041 0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 -3.5012 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 -4.7375 1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -4.9367 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -6.2168 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 -2.9055 2.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 -2.8205 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 -2.2248 4.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2536 -2.4880 2.6919 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3668 -3.1722 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3275 -3.6265 2.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5152 -3.4110 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6097 -4.6839 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7664 -4.2484 -1.6280 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7000 -2.6141 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5736 -2.3919 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7897 -1.3027 -2.4716 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3064 -1.9746 -3.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4169 -1.6304 -4.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3484 -0.8362 -1.9422 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6544 0.4542 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8202 0.7404 -2.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9099 1.6950 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9889 1.6925 -0.8880 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4948 2.9375 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0855 3.6705 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9747 2.9737 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8645 3.4661 -3.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 3.1458 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3691 4.3620 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4065 4.7637 1.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7092 6.0303 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 4.9840 2.9995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5531 2.1589 0.6963 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8630 1.1515 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 -0.0598 0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 1.2011 -1.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3818 1.6897 -2.3807 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4069 3.1732 -2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 1.1082 -2.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 1.9359 -0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 2.5673 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 3.8837 0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 2.0706 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 1.9617 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0149 1.5361 3.9528 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 1.5133 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 1.8264 1.7006 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9126 -1.7250 -3.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2725 -2.5511 -4.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8271 -1.9749 -2.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4421 0.5370 -3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1094 -0.7932 -4.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2007 0.9283 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4137 2.4135 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3163 2.6643 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7423 0.3157 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6261 3.1233 4.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0117 2.8702 5.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9212 0.8249 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 3.2895 4.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 3.1268 4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -2.4507 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 -3.3594 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1162 -1.5838 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 -4.4907 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 -4.5920 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 -3.0196 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3336 -0.0351 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 -0.5958 -4.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 -1.8849 -3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 -6.9128 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 -6.0125 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -6.6980 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 -3.1674 3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 -1.1415 4.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 -2.3451 5.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4999 -2.7999 5.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4521 -1.6521 3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 -5.6731 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4404 -0.6441 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3337 -1.6112 -3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3276 -0.6022 -4.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7141 -2.2763 -4.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7729 -1.6241 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6820 4.5509 -3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6841 2.9838 -4.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9408 3.3921 -3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0900 5.1176 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6686 3.9930 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 5.9060 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 6.1839 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3720 6.9031 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1650 4.8804 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 2.2035 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 0.1456 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 1.3388 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 3.7239 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3680 3.4602 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 3.5471 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 1.6498 -3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 2.0075 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 2.1493 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8266 -3.4752 -4.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0422 -2.2560 -5.2585 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 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 2 3 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 3 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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 1 0 0 0 0
42 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 2 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
55 56 1 0 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
63 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
2 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
21 16 1 0 0 0 0
26 22 2 0 0 0 0
42 38 2 0 0 0 0
54 50 1 0 0 0 0
65 61 2 0 0 0 0
86 82 1 0 0 0 0
85 19 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
3 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
13 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 0 0 0 0
43110 1 0 0 0 0
43111 1 0 0 0 0
43112 1 0 0 0 0
45113 1 0 0 0 0
46114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
47117 1 0 0 0 0
51118 1 0 0 0 0
55119 1 6 0 0 0
57120 1 0 0 0 0
57121 1 0 0 0 0
57122 1 0 0 0 0
58123 1 0 0 0 0
66124 1 0 0 0 0
66125 1 0 0 0 0
66126 1 0 0 0 0
68127 1 0 0 0 0
69128 1 1 0 0 0
70129 1 0 0 0 0
70130 1 0 0 0 0
70131 1 0 0 0 0
71132 1 0 0 0 0
72133 1 0 0 0 0
75134 1 6 0 0 0
76135 1 6 0 0 0
77136 1 0 0 0 0
77137 1 0 0 0 0
77138 1 0 0 0 0
78139 1 0 0 0 0
79140 1 0 0 0 0
83141 1 0 0 0 0
88142 1 0 0 0 0
88143 1 0 0 0 0
M END
3D MOL for NP0003074 (Methylsulfomycin I)
RDKit 3D
143149 0 0 0 0 0 0 0 0999 V2000
13.8118 -0.3256 -3.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7062 -0.6027 -3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4438 0.1258 -1.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4472 0.1235 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4534 -0.6400 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5550 1.1235 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5228 1.8464 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4839 1.0252 1.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4456 1.7822 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4416 2.5563 2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3196 1.8695 3.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6120 2.6405 4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0063 1.4517 2.9925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8817 1.8042 3.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1235 2.4987 4.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4931 1.5460 3.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5937 2.4873 4.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2719 2.3894 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 1.3464 3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 0.4408 2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 0.6067 2.7315 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2478 -0.7965 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -0.9791 0.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -2.2418 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -2.8556 1.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 -2.0647 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 -2.3952 2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 -2.8589 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -4.0470 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -2.4113 -1.8689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 -1.4034 -2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 -0.2058 -2.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -1.4920 -3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 -0.6579 -4.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 -2.2687 -2.8613 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -3.4412 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 -4.5354 -2.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -3.7302 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 -2.9041 0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 -3.5012 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 -4.7375 1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -4.9367 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -6.2168 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 -2.9055 2.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 -2.8205 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 -2.2248 4.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2536 -2.4880 2.6919 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3668 -3.1722 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3275 -3.6265 2.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5152 -3.4110 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6097 -4.6839 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7664 -4.2484 -1.6280 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7000 -2.6141 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5736 -2.3919 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7897 -1.3027 -2.4716 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3064 -1.9746 -3.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4169 -1.6304 -4.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3484 -0.8362 -1.9422 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6544 0.4542 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8202 0.7404 -2.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9099 1.6950 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9889 1.6925 -0.8880 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4948 2.9375 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0855 3.6705 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9747 2.9737 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4462 3.1458 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3691 4.3620 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4065 4.7637 1.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7092 6.0303 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 4.9840 2.9995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5531 2.1589 0.6963 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8630 1.1515 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 -0.0598 0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 1.2011 -1.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3818 1.6897 -2.3807 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4069 3.1732 -2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 1.1082 -2.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 1.9359 -0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 2.5673 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 3.8837 0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 2.0706 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 1.9617 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0149 1.5361 3.9528 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 1.5133 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 1.8264 1.7006 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9126 -1.7250 -3.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2725 -2.5511 -4.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8271 -1.9749 -2.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4421 0.5370 -3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1094 -0.7932 -4.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2007 0.9283 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4137 2.4135 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3163 2.6643 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7423 0.3157 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6261 3.1233 4.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0117 2.8702 5.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9212 0.8249 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 3.2895 4.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 3.1268 4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -2.4507 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 -3.3594 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1162 -1.5838 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 -4.4907 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 -4.5920 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 -3.0196 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3336 -0.0351 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 -0.5958 -4.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 -1.8849 -3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 -6.9128 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 -6.0125 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -6.6980 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 -3.1674 3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 -1.1415 4.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 -2.3451 5.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4999 -2.7999 5.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4521 -1.6521 3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 -5.6731 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6841 2.9838 -4.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9408 3.3921 -3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0900 5.1176 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6686 3.9930 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 5.9060 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 6.1839 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3720 6.9031 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1650 4.8804 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 2.2035 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 0.1456 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 1.3388 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6114 3.5471 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 1.6498 -3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 2.0075 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 2.1493 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8266 -3.4752 -4.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0422 -2.2560 -5.2585 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 1 0
23 24 2 0
24 25 1 0
25 26 1 0
26 27 1 0
24 28 1 0
28 29 2 3
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 2 3
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
42 43 1 0
40 44 1 0
44 45 2 0
45 46 1 0
44 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 2 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 1 0
65 66 1 0
63 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
69 71 1 0
67 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
75 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 2 0
83 84 1 0
84 85 1 0
85 86 2 0
2 87 1 0
87 88 1 0
87 89 2 0
21 16 1 0
26 22 2 0
42 38 2 0
54 50 1 0
65 61 2 0
86 82 1 0
85 19 1 0
1 90 1 0
1 91 1 0
3 92 1 0
7 93 1 0
7 94 1 0
8 95 1 0
12 96 1 0
12 97 1 0
13 98 1 0
17 99 1 0
18100 1 0
27101 1 0
27102 1 0
27103 1 0
29104 1 0
29105 1 0
30106 1 0
34107 1 0
34108 1 0
35109 1 0
43110 1 0
43111 1 0
43112 1 0
45113 1 0
46114 1 0
46115 1 0
46116 1 0
47117 1 0
51118 1 0
55119 1 6
57120 1 0
57121 1 0
57122 1 0
58123 1 0
66124 1 0
66125 1 0
66126 1 0
68127 1 0
69128 1 1
70129 1 0
70130 1 0
70131 1 0
71132 1 0
72133 1 0
75134 1 6
76135 1 6
77136 1 0
77137 1 0
77138 1 0
78139 1 0
79140 1 0
83141 1 0
88142 1 0
88143 1 0
M END
3D SDF for NP0003074 (Methylsulfomycin I)
Mrv1652307012117063D
143149 0 0 0 0 999 V2000
13.8118 -0.3256 -3.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7062 -0.6027 -3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4438 0.1258 -1.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4472 0.1235 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4534 -0.6400 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5550 1.1235 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5228 1.8464 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4839 1.0252 1.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4456 1.7822 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4416 2.5563 2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3196 1.8695 3.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6120 2.6405 4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0063 1.4517 2.9925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8817 1.8042 3.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1235 2.4987 4.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4931 1.5460 3.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5937 2.4873 4.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2719 2.3894 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 1.3464 3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 0.4408 2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 0.6067 2.7315 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2478 -0.7965 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -0.9791 0.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -2.2418 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -2.8556 1.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 -2.0647 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 -2.3952 2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 -2.8589 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -4.0470 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -2.4113 -1.8689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 -1.4034 -2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 -0.2058 -2.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -1.4920 -3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 -0.6579 -4.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 -2.2687 -2.8613 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -3.4412 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 -4.5354 -2.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -3.7302 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 -2.9041 0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 -3.5012 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 -4.7375 1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -4.9367 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -6.2168 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 -2.9055 2.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 -2.8205 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 -2.2248 4.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2536 -2.4880 2.6919 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3668 -3.1722 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3275 -3.6265 2.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5152 -3.4110 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6097 -4.6839 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7664 -4.2484 -1.6280 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7000 -2.6141 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5736 -2.3919 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7897 -1.3027 -2.4716 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3064 -1.9746 -3.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4169 -1.6304 -4.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3484 -0.8362 -1.9422 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6544 0.4542 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8202 0.7404 -2.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9099 1.6950 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9889 1.6925 -0.8880 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4948 2.9375 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0855 3.6705 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9747 2.9737 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8645 3.4661 -3.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 3.1458 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3691 4.3620 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4065 4.7637 1.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7092 6.0303 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 4.9840 2.9995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5531 2.1589 0.6963 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8630 1.1515 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 -0.0598 0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 1.2011 -1.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3818 1.6897 -2.3807 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4069 3.1732 -2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 1.1082 -2.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 1.9359 -0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 2.5673 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 3.8837 0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 2.0706 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 1.9617 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0149 1.5361 3.9528 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 1.5133 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 1.8264 1.7006 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9126 -1.7250 -3.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2725 -2.5511 -4.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8271 -1.9749 -2.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4421 0.5370 -3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1094 -0.7932 -4.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2007 0.9283 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4137 2.4135 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3163 2.6643 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7423 0.3157 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6261 3.1233 4.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0117 2.8702 5.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9212 0.8249 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 3.2895 4.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 3.1268 4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -2.4507 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 -3.3594 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1162 -1.5838 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 -4.4907 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 -4.5920 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 -3.0196 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3336 -0.0351 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 -0.5958 -4.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 -1.8849 -3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 -6.9128 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 -6.0125 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -6.6980 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 -3.1674 3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 -1.1415 4.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 -2.3451 5.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4999 -2.7999 5.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4521 -1.6521 3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 -5.6731 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6841 2.9838 -4.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9408 3.3921 -3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0900 5.1176 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6686 3.9930 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 5.9060 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 6.1839 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3720 6.9031 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1650 4.8804 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 2.2035 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 0.1456 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 1.3388 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9803 2.0075 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 2.1493 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8266 -3.4752 -4.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0422 -2.2560 -5.2585 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
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20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 2 3 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 3 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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 1 0 0 0 0
42 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
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51 52 1 0 0 0 0
52 53 1 0 0 0 0
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53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
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63 64 1 0 0 0 0
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63 67 1 0 0 0 0
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86 82 1 0 0 0 0
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1 90 1 0 0 0 0
1 91 1 0 0 0 0
3 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
13 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 0 0 0 0
43110 1 0 0 0 0
43111 1 0 0 0 0
43112 1 0 0 0 0
45113 1 0 0 0 0
46114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
47117 1 0 0 0 0
51118 1 0 0 0 0
55119 1 6 0 0 0
57120 1 0 0 0 0
57121 1 0 0 0 0
57122 1 0 0 0 0
58123 1 0 0 0 0
66124 1 0 0 0 0
66125 1 0 0 0 0
66126 1 0 0 0 0
68127 1 0 0 0 0
69128 1 1 0 0 0
70129 1 0 0 0 0
70130 1 0 0 0 0
70131 1 0 0 0 0
71132 1 0 0 0 0
72133 1 0 0 0 0
75134 1 6 0 0 0
76135 1 6 0 0 0
77136 1 0 0 0 0
77137 1 0 0 0 0
77138 1 0 0 0 0
78139 1 0 0 0 0
79140 1 0 0 0 0
83141 1 0 0 0 0
88142 1 0 0 0 0
88143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003074
> <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(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([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/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16-/t19-,25+,35-,53-/m1/s1
> <INCHI_KEY>
AGPXPIZWMMLJPG-CBZXLTCLSA-N
> <FORMULA>
C55H54N16O16S2
> <MOLECULAR_WEIGHT>
1259.25
> <EXACT_MASS>
1258.334512071
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
125.9098131944717
> <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-[(1S)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34,44-trimethyl-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>
3.28
> <JCHEM_LOGP>
-2.416753263333332
> <ALOGPS_LOGS>
-5.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.338043883973299
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20572253892234
> <JCHEM_POLAR_SURFACE_AREA>
471.4399999999999
> <JCHEM_REFRACTIVITY>
326.5625
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.19e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14R,17Z,24R,31Z)-31-ethylidene-14-[(1S)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34,44-trimethyl-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 NP0003074 (Methylsulfomycin I)
RDKit 3D
143149 0 0 0 0 0 0 0 0999 V2000
13.8118 -0.3256 -3.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7062 -0.6027 -3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4438 0.1258 -1.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4472 0.1235 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4534 -0.6400 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5550 1.1235 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5228 1.8464 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4839 1.0252 1.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4456 1.7822 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4416 2.5563 2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3196 1.8695 3.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6120 2.6405 4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0063 1.4517 2.9925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8817 1.8042 3.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1235 2.4987 4.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4931 1.5460 3.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5937 2.4873 4.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2719 2.3894 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 1.3464 3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 0.4408 2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 0.6067 2.7315 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2478 -0.7965 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -0.9791 0.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -2.2418 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -2.8556 1.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 -2.0647 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 -2.3952 2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 -2.8589 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -4.0470 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -2.4113 -1.8689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 -1.4034 -2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 -0.2058 -2.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -1.4920 -3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 -0.6579 -4.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 -2.2687 -2.8613 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -3.4412 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 -4.5354 -2.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -3.7302 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 -2.9041 0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 -3.5012 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 -4.7375 1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -4.9367 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -6.2168 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 -2.9055 2.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 -2.8205 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 -2.2248 4.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2536 -2.4880 2.6919 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3668 -3.1722 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3275 -3.6265 2.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5152 -3.4110 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6097 -4.6839 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7664 -4.2484 -1.6280 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7000 -2.6141 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5736 -2.3919 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7897 -1.3027 -2.4716 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3064 -1.9746 -3.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4169 -1.6304 -4.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3484 -0.8362 -1.9422 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6544 0.4542 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8202 0.7404 -2.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9099 1.6950 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9889 1.6925 -0.8880 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4948 2.9375 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0855 3.6705 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9747 2.9737 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8645 3.4661 -3.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 3.1458 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3691 4.3620 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4065 4.7637 1.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7092 6.0303 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 4.9840 2.9995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5531 2.1589 0.6963 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8630 1.1515 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 -0.0598 0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 1.2011 -1.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3818 1.6897 -2.3807 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4069 3.1732 -2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 1.1082 -2.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 1.9359 -0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 2.5673 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 3.8837 0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 2.0706 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 1.9617 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0149 1.5361 3.9528 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 1.5133 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 1.8264 1.7006 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9126 -1.7250 -3.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2725 -2.5511 -4.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8271 -1.9749 -2.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4421 0.5370 -3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1094 -0.7932 -4.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2007 0.9283 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4137 2.4135 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3163 2.6643 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7423 0.3157 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6261 3.1233 4.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0117 2.8702 5.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9212 0.8249 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 3.2895 4.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 3.1268 4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -2.4507 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 -3.3594 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1162 -1.5838 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 -4.4907 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 -4.5920 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 -3.0196 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3336 -0.0351 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 -0.5958 -4.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 -1.8849 -3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 -6.9128 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 -6.0125 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -6.6980 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 -3.1674 3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 -1.1415 4.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 -2.3451 5.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4999 -2.7999 5.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4521 -1.6521 3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 -5.6731 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4404 -0.6441 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3337 -1.6112 -3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3276 -0.6022 -4.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7141 -2.2763 -4.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7729 -1.6241 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6820 4.5509 -3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6841 2.9838 -4.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9408 3.3921 -3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0900 5.1176 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6686 3.9930 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 5.9060 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 6.1839 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3720 6.9031 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1650 4.8804 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 2.2035 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 0.1456 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 1.3388 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 3.7239 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3680 3.4602 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 3.5471 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 1.6498 -3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 2.0075 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 2.1493 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8266 -3.4752 -4.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0422 -2.2560 -5.2585 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 1 0
23 24 2 0
24 25 1 0
25 26 1 0
26 27 1 0
24 28 1 0
28 29 2 3
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 2 3
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
42 43 1 0
40 44 1 0
44 45 2 0
45 46 1 0
44 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 2 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 1 0
65 66 1 0
63 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
69 71 1 0
67 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
75 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 2 0
83 84 1 0
84 85 1 0
85 86 2 0
2 87 1 0
87 88 1 0
87 89 2 0
21 16 1 0
26 22 2 0
42 38 2 0
54 50 1 0
65 61 2 0
86 82 1 0
85 19 1 0
1 90 1 0
1 91 1 0
3 92 1 0
7 93 1 0
7 94 1 0
8 95 1 0
12 96 1 0
12 97 1 0
13 98 1 0
17 99 1 0
18100 1 0
27101 1 0
27102 1 0
27103 1 0
29104 1 0
29105 1 0
30106 1 0
34107 1 0
34108 1 0
35109 1 0
43110 1 0
43111 1 0
43112 1 0
45113 1 0
46114 1 0
46115 1 0
46116 1 0
47117 1 0
51118 1 0
55119 1 6
57120 1 0
57121 1 0
57122 1 0
58123 1 0
66124 1 0
66125 1 0
66126 1 0
68127 1 0
69128 1 1
70129 1 0
70130 1 0
70131 1 0
71132 1 0
72133 1 0
75134 1 6
76135 1 6
77136 1 0
77137 1 0
77138 1 0
78139 1 0
79140 1 0
83141 1 0
88142 1 0
88143 1 0
M END
PDB for NP0003074 (Methylsulfomycin I)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 13.812 -0.326 -3.765 0.00 0.00 C+0 HETATM 2 C UNK 0 12.706 -0.603 -3.034 0.00 0.00 C+0 HETATM 3 N UNK 0 12.444 0.126 -1.896 0.00 0.00 N+0 HETATM 4 C UNK 0 11.447 0.124 -0.926 0.00 0.00 C+0 HETATM 5 O UNK 0 10.453 -0.640 -0.901 0.00 0.00 O+0 HETATM 6 C UNK 0 11.555 1.123 0.230 0.00 0.00 C+0 HETATM 7 C UNK 0 12.523 1.846 0.201 0.00 0.00 C+0 HETATM 8 N UNK 0 10.484 1.025 1.227 0.00 0.00 N+0 HETATM 9 C UNK 0 10.446 1.782 2.376 0.00 0.00 C+0 HETATM 10 O UNK 0 11.442 2.556 2.719 0.00 0.00 O+0 HETATM 11 C UNK 0 9.320 1.869 3.332 0.00 0.00 C+0 HETATM 12 C UNK 0 9.612 2.640 4.396 0.00 0.00 C+0 HETATM 13 N UNK 0 8.006 1.452 2.993 0.00 0.00 N+0 HETATM 14 C UNK 0 6.882 1.804 3.717 0.00 0.00 C+0 HETATM 15 O UNK 0 7.123 2.499 4.792 0.00 0.00 O+0 HETATM 16 C UNK 0 5.493 1.546 3.458 0.00 0.00 C+0 HETATM 17 C UNK 0 4.594 2.487 4.036 0.00 0.00 C+0 HETATM 18 C UNK 0 3.272 2.389 3.822 0.00 0.00 C+0 HETATM 19 C UNK 0 2.733 1.346 3.017 0.00 0.00 C+0 HETATM 20 C UNK 0 3.574 0.441 2.474 0.00 0.00 C+0 HETATM 21 N UNK 0 4.915 0.607 2.732 0.00 0.00 N+0 HETATM 22 C UNK 0 3.248 -0.797 1.751 0.00 0.00 C+0 HETATM 23 N UNK 0 2.315 -0.979 0.835 0.00 0.00 N+0 HETATM 24 C UNK 0 2.294 -2.242 0.437 0.00 0.00 C+0 HETATM 25 O UNK 0 3.251 -2.856 1.138 0.00 0.00 O+0 HETATM 26 C UNK 0 3.845 -2.065 1.920 0.00 0.00 C+0 HETATM 27 C UNK 0 4.994 -2.395 2.871 0.00 0.00 C+0 HETATM 28 C UNK 0 1.394 -2.859 -0.583 0.00 0.00 C+0 HETATM 29 C UNK 0 0.901 -4.047 -0.189 0.00 0.00 C+0 HETATM 30 N UNK 0 1.078 -2.411 -1.869 0.00 0.00 N+0 HETATM 31 C UNK 0 0.297 -1.403 -2.479 0.00 0.00 C+0 HETATM 32 O UNK 0 0.830 -0.206 -2.481 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.026 -1.492 -3.126 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.163 -0.658 -4.208 0.00 0.00 C+0 HETATM 35 N UNK 0 -2.164 -2.269 -2.861 0.00 0.00 N+0 HETATM 36 C UNK 0 -2.465 -3.441 -2.168 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.590 -4.535 -2.922 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.688 -3.730 -0.741 0.00 0.00 C+0 HETATM 39 N UNK 0 -3.208 -2.904 0.155 0.00 0.00 N+0 HETATM 40 C UNK 0 -3.328 -3.501 1.338 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.861 -4.737 1.170 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.465 -4.937 -0.058 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.893 -6.217 -0.610 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.875 -2.906 2.573 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.033 -2.821 3.608 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.567 -2.225 4.856 0.00 0.00 C+0 HETATM 47 N UNK 0 -5.254 -2.488 2.692 0.00 0.00 N+0 HETATM 48 C UNK 0 -6.367 -3.172 2.095 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.327 -3.627 2.838 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.515 -3.411 0.639 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.610 -4.684 0.062 0.00 0.00 C+0 HETATM 52 S UNK 0 -6.766 -4.248 -1.628 0.00 0.00 S+0 HETATM 53 C UNK 0 -6.700 -2.614 -1.446 0.00 0.00 C+0 HETATM 54 N UNK 0 -6.574 -2.392 -0.227 0.00 0.00 N+0 HETATM 55 C UNK 0 -6.790 -1.303 -2.472 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.306 -1.975 -3.420 0.00 0.00 O+0 HETATM 57 C UNK 0 -8.417 -1.630 -4.115 0.00 0.00 C+0 HETATM 58 N UNK 0 -8.348 -0.836 -1.942 0.00 0.00 N+0 HETATM 59 C UNK 0 -8.654 0.454 -2.129 0.00 0.00 C+0 HETATM 60 O UNK 0 -9.820 0.740 -2.654 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.910 1.695 -1.840 0.00 0.00 C+0 HETATM 62 N UNK 0 -6.989 1.692 -0.888 0.00 0.00 N+0 HETATM 63 C UNK 0 -6.495 2.938 -0.790 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.085 3.671 -1.656 0.00 0.00 O+0 HETATM 65 C UNK 0 -7.975 2.974 -2.343 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.864 3.466 -3.427 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.446 3.146 0.251 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.369 4.362 0.794 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.407 4.764 1.835 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.709 6.030 1.416 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.185 4.984 2.999 0.00 0.00 O+0 HETATM 72 N UNK 0 -4.553 2.159 0.696 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.863 1.151 0.013 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.182 -0.060 0.404 0.00 0.00 O+0 HETATM 75 C UNK 0 -2.872 1.201 -1.027 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.382 1.690 -2.381 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.407 3.173 -2.534 0.00 0.00 C+0 HETATM 78 O UNK 0 -4.577 1.108 -2.711 0.00 0.00 O+0 HETATM 79 N UNK 0 -1.638 1.936 -0.759 0.00 0.00 N+0 HETATM 80 C UNK 0 -1.258 2.567 0.422 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.479 3.884 0.459 0.00 0.00 O+0 HETATM 82 C UNK 0 -0.646 2.071 1.682 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.287 1.962 2.917 0.00 0.00 C+0 HETATM 84 S UNK 0 -0.015 1.536 3.953 0.00 0.00 S+0 HETATM 85 C UNK 0 1.272 1.513 2.812 0.00 0.00 C+0 HETATM 86 N UNK 0 0.650 1.826 1.701 0.00 0.00 N+0 HETATM 87 C UNK 0 11.913 -1.725 -3.500 0.00 0.00 C+0 HETATM 88 N UNK 0 12.273 -2.551 -4.588 0.00 0.00 N+0 HETATM 89 O UNK 0 10.827 -1.975 -2.882 0.00 0.00 O+0 HETATM 90 H UNK 0 14.442 0.537 -3.338 0.00 0.00 H+0 HETATM 91 H UNK 0 14.109 -0.793 -4.607 0.00 0.00 H+0 HETATM 92 H UNK 0 13.201 0.928 -1.698 0.00 0.00 H+0 HETATM 93 H UNK 0 13.414 2.414 0.049 0.00 0.00 H+0 HETATM 94 H UNK 0 12.316 2.664 1.223 0.00 0.00 H+0 HETATM 95 H UNK 0 9.742 0.316 0.986 0.00 0.00 H+0 HETATM 96 H UNK 0 10.626 3.123 4.458 0.00 0.00 H+0 HETATM 97 H UNK 0 9.012 2.870 5.234 0.00 0.00 H+0 HETATM 98 H UNK 0 7.921 0.825 2.133 0.00 0.00 H+0 HETATM 99 H UNK 0 4.974 3.289 4.650 0.00 0.00 H+0 HETATM 100 H UNK 0 2.594 3.127 4.309 0.00 0.00 H+0 HETATM 101 H UNK 0 5.914 -2.451 2.245 0.00 0.00 H+0 HETATM 102 H UNK 0 4.752 -3.359 3.348 0.00 0.00 H+0 HETATM 103 H UNK 0 5.116 -1.584 3.604 0.00 0.00 H+0 HETATM 104 H UNK 0 1.133 -4.491 0.755 0.00 0.00 H+0 HETATM 105 H UNK 0 0.275 -4.592 -0.844 0.00 0.00 H+0 HETATM 106 H UNK 0 1.604 -3.020 -2.690 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.334 -0.035 -4.487 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.073 -0.596 -4.781 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.120 -1.885 -3.361 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.758 -6.913 -0.827 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.446 -6.013 -1.589 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.265 -6.698 0.130 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.017 -3.167 3.600 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.773 -1.141 4.782 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.895 -2.345 5.725 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.500 -2.800 5.152 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.452 -1.652 3.275 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.610 -5.673 0.528 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.440 -0.644 -1.716 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.334 -1.611 -3.439 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.328 -0.602 -4.558 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.714 -2.276 -4.943 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.773 -1.624 -1.556 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.682 4.551 -3.530 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.684 2.984 -4.394 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.941 3.392 -3.117 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.090 5.118 0.431 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.669 3.993 2.012 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.350 5.906 0.348 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.771 6.184 2.004 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.372 6.903 1.448 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.165 4.880 2.782 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.391 2.204 1.777 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.481 0.146 -1.240 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.645 1.339 -3.182 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.356 3.724 -1.591 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.368 3.460 -3.040 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.611 3.547 -3.266 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.132 1.650 -3.333 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.980 2.007 -1.600 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.345 2.149 3.124 0.00 0.00 H+0 HETATM 142 H UNK 0 11.827 -3.475 -4.803 0.00 0.00 H+0 HETATM 143 H UNK 0 13.042 -2.256 -5.258 0.00 0.00 H+0 CONECT 1 2 90 91 CONECT 2 1 3 87 CONECT 3 2 4 92 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 93 94 CONECT 8 6 9 95 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 96 97 CONECT 13 11 14 98 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 CONECT 17 16 18 99 CONECT 18 17 19 100 CONECT 19 18 20 85 CONECT 20 19 21 22 CONECT 21 20 16 CONECT 22 20 23 26 CONECT 23 22 24 CONECT 24 23 25 28 CONECT 25 24 26 CONECT 26 25 27 22 CONECT 27 26 101 102 103 CONECT 28 24 29 30 CONECT 29 28 104 105 CONECT 30 28 31 106 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 107 108 CONECT 35 33 36 109 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 42 CONECT 39 38 40 CONECT 40 39 41 44 CONECT 41 40 42 CONECT 42 41 43 38 CONECT 43 42 110 111 112 CONECT 44 40 45 47 CONECT 45 44 46 113 CONECT 46 45 114 115 116 CONECT 47 44 48 117 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 CONECT 51 50 52 118 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 50 CONECT 55 53 56 58 119 CONECT 56 55 57 CONECT 57 56 120 121 122 CONECT 58 55 59 123 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 65 CONECT 62 61 63 CONECT 63 62 64 67 CONECT 64 63 65 CONECT 65 64 66 61 CONECT 66 65 124 125 126 CONECT 67 63 68 72 CONECT 68 67 69 127 CONECT 69 68 70 71 128 CONECT 70 69 129 130 131 CONECT 71 69 132 CONECT 72 67 73 133 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 79 134 CONECT 76 75 77 78 135 CONECT 77 76 136 137 138 CONECT 78 76 139 CONECT 79 75 80 140 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 86 CONECT 83 82 84 141 CONECT 84 83 85 CONECT 85 84 86 19 CONECT 86 85 82 CONECT 87 2 88 89 CONECT 88 87 142 143 CONECT 89 87 CONECT 90 1 CONECT 91 1 CONECT 92 3 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 12 CONECT 97 12 CONECT 98 13 CONECT 99 17 CONECT 100 18 CONECT 101 27 CONECT 102 27 CONECT 103 27 CONECT 104 29 CONECT 105 29 CONECT 106 30 CONECT 107 34 CONECT 108 34 CONECT 109 35 CONECT 110 43 CONECT 111 43 CONECT 112 43 CONECT 113 45 CONECT 114 46 CONECT 115 46 CONECT 116 46 CONECT 117 47 CONECT 118 51 CONECT 119 55 CONECT 120 57 CONECT 121 57 CONECT 122 57 CONECT 123 58 CONECT 124 66 CONECT 125 66 CONECT 126 66 CONECT 127 68 CONECT 128 69 CONECT 129 70 CONECT 130 70 CONECT 131 70 CONECT 132 71 CONECT 133 72 CONECT 134 75 CONECT 135 76 CONECT 136 77 CONECT 137 77 CONECT 138 77 CONECT 139 78 CONECT 140 79 CONECT 141 83 CONECT 142 88 CONECT 143 88 MASTER 0 0 0 0 0 0 0 0 143 0 298 0 END SMILES for NP0003074 (Methylsulfomycin 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(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([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 NP0003074 (Methylsulfomycin I)InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16-/t19-,25+,35-,53-/m1/s1 3D Structure for NP0003074 (Methylsulfomycin I) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H54N16O16S2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1259.2500 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1258.33451 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14R,17Z,24R,31Z)-31-ethylidene-14-[(1S)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34,44-trimethyl-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-[(1S)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34,44-trimethyl-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 | COC1NC(=O)C2=C(C)OC(=N2)\C(NC(=O)C(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=C(C)OC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=C(C)OC(=N2)\C(NC(=O)C2=CSC1=N2)=C\C)C(C)O)=C\C(C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AGPXPIZWMMLJPG-CBZXLTCLSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014901 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10282633 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C15741 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16147920 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 80069 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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