Showing NP-Card for Thiazomycin D (NP0008410)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:00:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008410 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thiazomycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thiazomycin D belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Thiazomycin D is found in Actinokineospora fastidiosa, Amycolatopsis and Amycolatopsis fastidiosa. Based on a literature review very few articles have been published on thiazomycin D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0008410 (Thiazomycin D)
Mrv1652307012119553D
151162 0 0 0 0 999 V2000
15.0490 -4.9589 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2615 -4.0832 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8926 -3.9096 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1353 -4.6546 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6587 -5.5669 -1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6935 -4.3366 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9341 -5.0373 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4033 -4.3067 -1.9021 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8147 -3.1727 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.1880 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6691 -2.1289 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 -1.2529 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1175 -0.4093 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 -0.4673 1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3887 -1.3434 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7242 -1.3713 1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 0.6663 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 1.7618 1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3413 2.6822 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 2.3771 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 0.8535 3.5261 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 3.9948 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 4.9527 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 4.4028 0.8972 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 4.7017 1.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2172 6.2243 1.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1292 6.6487 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 6.7336 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 4.0244 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 3.1068 1.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5979 6.0518 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 6.3614 -2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 6.8954 -2.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4594 4.8580 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7860 5.8835 -1.1452 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9628 2.2189 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1659 2.1799 -2.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 0.9830 -1.5275 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 0.5456 -0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1059 0.6211 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 0.2734 0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 0.3324 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 0.7917 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 1.0827 -1.9298 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 -0.0446 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 0.8551 1.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -1.3626 1.8201 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -2.5406 0.9465 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0798 -3.0422 0.3486 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.2709 -3.7655 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 -4.7261 -1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5310 -7.1515 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2244 0.9042 3.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3680 -1.5085 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 -1.4956 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 -1.9836 -1.7373 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0956 -3.4103 -0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8525 -3.1628 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2229 -3.2479 1.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1518 -2.2908 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7535 -5.6527 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1065 -5.0008 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3420 -3.1463 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2535 -5.8572 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8858 0.1543 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0208 -0.7327 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 2.9391 4.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 4.5702 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 4.4303 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 6.6363 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 6.8317 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 5.9157 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9697 7.0526 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 3.6461 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 6.3326 -3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 7.3324 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4220 5.5152 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2690 8.4677 -3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 4.8445 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8052 1.3158 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 0.9492 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -1.4975 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -3.3070 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 -2.6076 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2065 -4.1534 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2772 -6.0826 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0640 -8.0921 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 -8.0214 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 -7.4636 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5185 -3.9764 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3990 -2.7726 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0326 -0.9336 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5492 -0.1986 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6522 -1.6143 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8282 -1.0947 3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3339 0.2986 4.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2327 1.3927 3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0114 1.7111 3.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2766 -1.6900 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6306 1.6333 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7034 0.4144 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6182 2.7118 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4651 3.2476 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5341 1.9922 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2725 3.4170 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.7064 -4.1716 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8459 -2.4150 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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65 66 2 0 0 0 0
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67 68 1 0 0 0 0
62 69 1 0 0 0 0
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70 71 1 0 0 0 0
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71 73 1 0 0 0 0
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74 75 1 0 0 0 0
75 76 1 0 0 0 0
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80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
73 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
54 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
9 93 2 0 0 0 0
2 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 2 0 0 0 0
93 6 1 0 0 0 0
15 10 1 0 0 0 0
21 17 1 0 0 0 0
41 37 1 0 0 0 0
85 45 1 0 0 0 0
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90 12 1 0 0 0 0
50 46 1 0 0 0 0
67 59 1 0 0 0 0
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7100 1 0 0 0 0
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16102 1 0 0 0 0
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M END
3D MOL for NP0008410 (Thiazomycin D)
RDKit 3D
151162 0 0 0 0 0 0 0 0999 V2000
15.0490 -4.9589 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2615 -4.0832 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8926 -3.9096 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1353 -4.6546 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6587 -5.5669 -1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6935 -4.3366 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9341 -5.0373 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4033 -4.3067 -1.9021 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8147 -3.1727 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.1880 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6691 -2.1289 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 -1.2529 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1175 -0.4093 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 -0.4673 1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3887 -1.3434 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7242 -1.3713 1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 0.6663 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 1.7618 1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3413 2.6822 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 2.3771 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 0.8535 3.5261 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 3.9948 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 4.9527 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 4.4028 0.8972 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 4.7017 1.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2172 6.2243 1.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1292 6.6487 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 6.7336 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 4.0244 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 3.1068 1.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9732 5.0554 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 6.0518 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 6.3614 -2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2996 0.2734 0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 0.3324 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 0.7917 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 1.0827 -1.9298 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 -0.0446 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 0.8551 1.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -1.3626 1.8201 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -2.5406 0.9465 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0798 -3.0422 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0293 -4.3082 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -3.7655 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 -4.7261 -1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 -4.7637 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1680 -7.1237 -2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5218 -5.8877 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -5.6268 -2.1959 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4647 0.1218 2.5734 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2244 0.9042 3.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5638 -0.7405 2.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7022 1.0567 1.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8273 0.3005 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4824 1.9544 1.3376 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4223 2.6900 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2914 1.3152 1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 -0.7665 0.2055 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2299 -1.8707 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -2.3110 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -2.1641 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 -1.8498 0.3936 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3680 -1.5085 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 -1.4956 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 -1.9836 -1.7373 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0956 -3.4103 -0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8525 -3.1628 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2229 -3.2479 1.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1518 -2.2908 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7535 -5.6527 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1065 -5.0008 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3420 -3.1463 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2535 -5.8572 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8858 0.1543 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0208 -0.7327 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 2.9391 4.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 4.5702 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 4.4303 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 6.6363 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 6.8317 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 5.9157 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 7.6144 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 7.0526 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 3.6461 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 6.3326 -3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 7.3324 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4220 5.5152 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 8.8080 -3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2690 8.4677 -3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 4.8445 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 0.3017 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4657 0.9492 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -1.4975 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -3.3070 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8282 -1.0947 3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3339 0.2986 4.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2327 1.3927 3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0114 1.7111 3.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2766 -1.6900 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6306 1.6333 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7034 0.4144 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6879 -1.2535 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7064 -4.1716 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8459 -2.4150 1.6411 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 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
13 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
25 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
33 35 1 0
35 36 1 0
32 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
39 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
48 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 2 0
60 61 1 0
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62 63 1 0
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66 67 1 0
67 68 1 0
62 69 1 0
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71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
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77 79 1 1
77 80 1 0
80 81 1 0
80 82 1 0
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73 85 1 0
85 86 1 0
86 87 1 0
54 88 1 0
88 89 2 0
89 90 1 0
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91 92 1 0
9 93 2 0
2 94 1 0
94 95 1 0
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93 6 1 0
15 10 1 0
21 17 1 0
41 37 1 0
85 45 1 0
92 88 1 0
90 12 1 0
50 46 1 0
67 59 1 0
84 75 1 0
87 60 1 0
66 61 1 0
1 97 1 0
1 98 1 0
3 99 1 0
7100 1 0
14101 1 0
16102 1 0
20103 1 0
24104 1 0
25105 1 1
26106 1 6
27107 1 0
27108 1 0
27109 1 0
28110 1 0
31111 1 0
34112 1 0
34113 1 0
34114 1 0
36115 1 0
36116 1 0
36117 1 0
40118 1 0
44119 1 0
45120 1 1
49121 1 0
53122 1 0
54123 1 1
55124 1 0
55125 1 0
63126 1 0
64127 1 0
65128 1 0
68129 1 0
69130 1 0
69131 1 0
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75133 1 6
76134 1 0
76135 1 0
78136 1 0
78137 1 0
78138 1 0
79139 1 0
80140 1 1
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82142 1 1
83143 1 0
83144 1 0
83145 1 0
85146 1 1
87147 1 0
87148 1 0
91149 1 0
95150 1 0
95151 1 0
M END
3D SDF for NP0008410 (Thiazomycin D)
Mrv1652307012119553D
151162 0 0 0 0 999 V2000
15.0490 -4.9589 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2615 -4.0832 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8926 -3.9096 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1353 -4.6546 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6587 -5.5669 -1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6935 -4.3366 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9341 -5.0373 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4033 -4.3067 -1.9021 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8147 -3.1727 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.1880 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6691 -2.1289 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 -1.2529 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1175 -0.4093 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 -0.4673 1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3887 -1.3434 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7242 -1.3713 1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 0.6663 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 1.7618 1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3413 2.6822 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 2.3771 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 0.8535 3.5261 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 3.9948 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 4.9527 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 4.4028 0.8972 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 4.7017 1.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2172 6.2243 1.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1292 6.6487 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 6.7336 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 4.0244 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 3.1068 1.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 4.2439 -0.8824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 5.0554 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 6.0518 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 6.3614 -2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 6.8954 -2.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 8.2892 -2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 4.8580 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 3.6994 -1.5849 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 3.5677 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0501 4.7314 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 5.8835 -1.1452 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9628 2.2189 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1659 2.1799 -2.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 0.9830 -1.5275 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 0.5456 -0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1059 0.6211 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 0.2734 0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 0.3324 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 0.7917 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 1.0827 -1.9298 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 -0.0446 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 0.8551 1.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -1.3626 1.8201 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -2.5406 0.9465 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0798 -3.0422 0.3486 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3254 -2.7116 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -3.5538 -1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 -3.7347 -3.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -4.3082 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -3.7655 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 -4.7261 -1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 -4.7637 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1931 -5.9856 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5310 -7.1515 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 -7.1237 -2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5218 -5.8877 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -5.6268 -2.1959 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 -6.5840 -2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4420 -3.6425 -1.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2471 -3.4255 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 -2.5671 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 -2.9488 1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4095 -1.0605 0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9910 -0.5189 1.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2768 -0.0392 1.3126 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2645 -0.7134 2.2155 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4647 0.1218 2.5734 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2244 0.9042 3.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5638 -0.7405 2.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7022 1.0567 1.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8273 0.3005 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4824 1.9544 1.3376 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4223 2.6900 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2914 1.3152 1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 -0.7665 0.2055 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2299 -1.8707 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -2.3110 -1.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2189 -2.1641 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 -1.8498 0.3936 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3680 -1.5085 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 -1.4956 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 -1.9836 -1.7373 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0956 -3.4103 -0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8525 -3.1628 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2229 -3.2479 1.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1518 -2.2908 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7535 -5.6527 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1065 -5.0008 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3420 -3.1463 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2535 -5.8572 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8858 0.1543 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0208 -0.7327 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 2.9391 4.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 4.5702 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 4.4303 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 6.6363 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 6.8317 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 5.9157 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 7.6144 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 7.0526 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 3.6461 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 6.3326 -3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 7.3324 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4220 5.5152 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4657 0.9492 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -1.4975 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -3.3070 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2327 1.3927 3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.7064 -4.1716 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8459 -2.4150 1.6411 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 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
13 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 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
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
32 37 1 0 0 0 0
37 38 2 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
39 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 2 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 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
62 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 1 0 0 0
77 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
73 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
54 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
9 93 2 0 0 0 0
2 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 2 0 0 0 0
93 6 1 0 0 0 0
15 10 1 0 0 0 0
21 17 1 0 0 0 0
41 37 1 0 0 0 0
85 45 1 0 0 0 0
92 88 1 0 0 0 0
90 12 1 0 0 0 0
50 46 1 0 0 0 0
67 59 1 0 0 0 0
84 75 1 0 0 0 0
87 60 1 0 0 0 0
66 61 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
3 99 1 0 0 0 0
7100 1 0 0 0 0
14101 1 0 0 0 0
16102 1 0 0 0 0
20103 1 0 0 0 0
24104 1 0 0 0 0
25105 1 1 0 0 0
26106 1 6 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
27109 1 0 0 0 0
28110 1 0 0 0 0
31111 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
36115 1 0 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
40118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 1 0 0 0
49121 1 0 0 0 0
53122 1 0 0 0 0
54123 1 1 0 0 0
55124 1 0 0 0 0
55125 1 0 0 0 0
63126 1 0 0 0 0
64127 1 0 0 0 0
65128 1 0 0 0 0
68129 1 0 0 0 0
69130 1 0 0 0 0
69131 1 0 0 0 0
73132 1 6 0 0 0
75133 1 6 0 0 0
76134 1 0 0 0 0
76135 1 0 0 0 0
78136 1 0 0 0 0
78137 1 0 0 0 0
78138 1 0 0 0 0
79139 1 0 0 0 0
80140 1 1 0 0 0
81141 1 0 0 0 0
82142 1 1 0 0 0
83143 1 0 0 0 0
83144 1 0 0 0 0
83145 1 0 0 0 0
85146 1 1 0 0 0
87147 1 0 0 0 0
87148 1 0 0 0 0
91149 1 0 0 0 0
95150 1 0 0 0 0
95151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008410
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON1C2=C([H])C([H])=C([H])C3=C2C2=C1C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)C4=C(N=C(C5=NC(=C([H])S5)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C(O[H])=C4[H])C4=C([H])SC1=N4)[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC2([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C(=O)OC3([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H55N13O19S5/c1-20(46(60)76)61-47(77)29-17-95-55(66-29)40-34(74)10-25-39(68-40)28-15-93-53(63-28)27-14-89-57(82)42-26-13-87-43(44(91-35-11-59(5,84)45(75)23(4)90-35)58(83)88-12-24-8-7-9-33(36(24)26)72(42)85)41(56-67-30(18-96-56)48(78)62-27)71-50(80)32-19-94-54(65-32)38(22(3)86-6)70-51(81)37(21(2)73)69-49(79)31-16-92-52(25)64-31/h7-10,15-19,21,23,27,35,37,41,43-45,73-75,84-85H,1,11-14H2,2-6H3,(H2,60,76)(H,61,77)(H,62,78)(H,69,79)(H,70,81)(H,71,80)/b38-22+/t21-,23+,27+,35+,37+,41+,43+,44+,45-,59+/m1/s1
> <INCHI_KEY>
UZZVXLOCAWZSCJ-FSWKDJDBSA-N
> <FORMULA>
C59H55N13O19S5
> <MOLECULAR_WEIGHT>
1410.46
> <EXACT_MASS>
1409.234072473
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
141.10388656033433
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
0.5025733470000003
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.088033641088739
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.619990595059577
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3152505135579924
> <JCHEM_POLAR_SURFACE_AREA>
461.5300000000001
> <JCHEM_REFRACTIVITY>
358.3165999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.04e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008410 (Thiazomycin D)
RDKit 3D
151162 0 0 0 0 0 0 0 0999 V2000
15.0490 -4.9589 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2615 -4.0832 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8926 -3.9096 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1353 -4.6546 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6587 -5.5669 -1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6935 -4.3366 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9341 -5.0373 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4033 -4.3067 -1.9021 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8147 -3.1727 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.1880 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6691 -2.1289 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 -1.2529 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1175 -0.4093 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 -0.4673 1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3887 -1.3434 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7242 -1.3713 1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 0.6663 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 1.7618 1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3413 2.6822 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 2.3771 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 0.8535 3.5261 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 3.9948 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 4.9527 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 4.4028 0.8972 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 4.7017 1.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2172 6.2243 1.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1292 6.6487 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 6.7336 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 4.0244 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 3.1068 1.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 4.2439 -0.8824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 5.0554 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 6.0518 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 6.3614 -2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 6.8954 -2.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 8.2892 -2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 4.8580 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 3.6994 -1.5849 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 3.5677 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0501 4.7314 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 5.8835 -1.1452 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9628 2.2189 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1659 2.1799 -2.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 0.9830 -1.5275 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 0.5456 -0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1059 0.6211 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 0.2734 0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 0.3324 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 0.7917 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 1.0827 -1.9298 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 -0.0446 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 0.8551 1.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -1.3626 1.8201 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -2.5406 0.9465 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0798 -3.0422 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1931 -5.9856 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5310 -7.1515 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5218 -5.8877 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -5.6268 -2.1959 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 -6.5840 -2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4420 -3.6425 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2471 -3.4255 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 -2.5671 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 -2.9488 1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4095 -1.0605 0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9910 -0.5189 1.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2768 -0.0392 1.3126 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2645 -0.7134 2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4647 0.1218 2.5734 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2244 0.9042 3.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5638 -0.7405 2.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7022 1.0567 1.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8273 0.3005 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4824 1.9544 1.3376 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4223 2.6900 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2914 1.3152 1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 -0.7665 0.2055 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.4061 -2.3110 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -2.1641 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 -1.8498 0.3936 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3680 -1.5085 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 -1.4956 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 -1.9836 -1.7373 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0956 -3.4103 -0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8525 -3.1628 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2229 -3.2479 1.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1518 -2.2908 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7535 -5.6527 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1065 -5.0008 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3420 -3.1463 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2535 -5.8572 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8858 0.1543 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0208 -0.7327 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 2.9391 4.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 4.5702 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 4.4303 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 6.6363 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 6.8317 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 5.9157 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9697 7.0526 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 3.6461 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 6.3326 -3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 7.3324 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4220 5.5152 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4657 0.9492 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -1.4975 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -3.3070 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.7064 -4.1716 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8459 -2.4150 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
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66 61 1 0
1 97 1 0
1 98 1 0
3 99 1 0
7100 1 0
14101 1 0
16102 1 0
20103 1 0
24104 1 0
25105 1 1
26106 1 6
27107 1 0
27108 1 0
27109 1 0
28110 1 0
31111 1 0
34112 1 0
34113 1 0
34114 1 0
36115 1 0
36116 1 0
36117 1 0
40118 1 0
44119 1 0
45120 1 1
49121 1 0
53122 1 0
54123 1 1
55124 1 0
55125 1 0
63126 1 0
64127 1 0
65128 1 0
68129 1 0
69130 1 0
69131 1 0
73132 1 6
75133 1 6
76134 1 0
76135 1 0
78136 1 0
78137 1 0
78138 1 0
79139 1 0
80140 1 1
81141 1 0
82142 1 1
83143 1 0
83144 1 0
83145 1 0
85146 1 1
87147 1 0
87148 1 0
91149 1 0
95150 1 0
95151 1 0
M END
PDB for NP0008410 (Thiazomycin D)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 15.049 -4.959 -0.344 0.00 0.00 C+0 HETATM 2 C UNK 0 14.261 -4.083 0.196 0.00 0.00 C+0 HETATM 3 N UNK 0 12.893 -3.910 -0.087 0.00 0.00 N+0 HETATM 4 C UNK 0 12.135 -4.655 -1.008 0.00 0.00 C+0 HETATM 5 O UNK 0 12.659 -5.567 -1.669 0.00 0.00 O+0 HETATM 6 C UNK 0 10.694 -4.337 -1.184 0.00 0.00 C+0 HETATM 7 C UNK 0 9.934 -5.037 -2.094 0.00 0.00 C+0 HETATM 8 S UNK 0 8.403 -4.307 -1.902 0.00 0.00 S+0 HETATM 9 C UNK 0 8.815 -3.173 -0.695 0.00 0.00 C+0 HETATM 10 C UNK 0 7.931 -2.188 -0.038 0.00 0.00 C+0 HETATM 11 N UNK 0 6.669 -2.129 -0.396 0.00 0.00 N+0 HETATM 12 C UNK 0 5.730 -1.253 0.150 0.00 0.00 C+0 HETATM 13 C UNK 0 6.117 -0.409 1.095 0.00 0.00 C+0 HETATM 14 C UNK 0 7.488 -0.467 1.495 0.00 0.00 C+0 HETATM 15 C UNK 0 8.389 -1.343 0.938 0.00 0.00 C+0 HETATM 16 O UNK 0 9.724 -1.371 1.353 0.00 0.00 O+0 HETATM 17 C UNK 0 5.387 0.666 1.814 0.00 0.00 C+0 HETATM 18 N UNK 0 4.865 1.762 1.372 0.00 0.00 N+0 HETATM 19 C UNK 0 4.341 2.682 2.144 0.00 0.00 C+0 HETATM 20 C UNK 0 4.383 2.377 3.520 0.00 0.00 C+0 HETATM 21 S UNK 0 5.151 0.854 3.526 0.00 0.00 S+0 HETATM 22 C UNK 0 3.859 3.995 1.649 0.00 0.00 C+0 HETATM 23 O UNK 0 4.710 4.953 2.039 0.00 0.00 O+0 HETATM 24 N UNK 0 2.759 4.403 0.897 0.00 0.00 N+0 HETATM 25 C UNK 0 1.397 4.702 1.276 0.00 0.00 C+0 HETATM 26 C UNK 0 1.217 6.224 1.192 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.129 6.649 1.673 0.00 0.00 C+0 HETATM 28 O UNK 0 2.165 6.734 2.113 0.00 0.00 O+0 HETATM 29 C UNK 0 0.356 4.024 0.441 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.254 3.107 1.108 0.00 0.00 O+0 HETATM 31 N UNK 0 -0.015 4.244 -0.882 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.973 5.055 -1.517 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.598 6.052 -2.301 0.00 0.00 C+0 HETATM 34 C UNK 0 0.827 6.361 -2.554 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.523 6.895 -2.952 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.195 8.289 -2.976 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.459 4.858 -1.427 0.00 0.00 C+0 HETATM 38 N UNK 0 -3.050 3.699 -1.585 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.345 3.568 -1.511 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.050 4.731 -1.252 0.00 0.00 C+0 HETATM 41 S UNK 0 -3.786 5.883 -1.145 0.00 0.00 S+0 HETATM 42 C UNK 0 -4.963 2.219 -1.749 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.166 2.180 -2.194 0.00 0.00 O+0 HETATM 44 N UNK 0 -4.329 0.983 -1.528 0.00 0.00 N+0 HETATM 45 C UNK 0 -3.584 0.546 -0.380 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.106 0.621 -0.683 0.00 0.00 C+0 HETATM 47 N UNK 0 -1.300 0.273 0.252 0.00 0.00 N+0 HETATM 48 C UNK 0 0.024 0.332 0.099 0.00 0.00 C+0 HETATM 49 C UNK 0 0.441 0.792 -1.137 0.00 0.00 C+0 HETATM 50 S UNK 0 -1.054 1.083 -1.930 0.00 0.00 S+0 HETATM 51 C UNK 0 0.882 -0.045 1.272 0.00 0.00 C+0 HETATM 52 O UNK 0 1.628 0.855 1.838 0.00 0.00 O+0 HETATM 53 N UNK 0 0.930 -1.363 1.820 0.00 0.00 N+0 HETATM 54 C UNK 0 1.186 -2.541 0.947 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.080 -3.042 0.349 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.325 -2.712 -0.981 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.767 -3.554 -1.984 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.054 -3.735 -3.043 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.029 -4.308 -1.974 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.271 -3.765 -1.723 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.201 -4.726 -1.784 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.533 -4.764 -1.625 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.193 -5.986 -1.770 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.531 -7.152 -2.066 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.168 -7.124 -2.229 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.522 -5.888 -2.081 0.00 0.00 C+0 HETATM 67 N UNK 0 -2.202 -5.627 -2.196 0.00 0.00 N+0 HETATM 68 O UNK 0 -1.225 -6.584 -2.508 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.442 -3.643 -1.285 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.247 -3.426 0.099 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.402 -2.567 0.699 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.586 -2.949 1.564 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.410 -1.061 0.338 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.991 -0.519 1.459 0.00 0.00 O+0 HETATM 75 C UNK 0 -7.277 -0.039 1.313 0.00 0.00 C+0 HETATM 76 C UNK 0 -8.264 -0.713 2.216 0.00 0.00 C+0 HETATM 77 C UNK 0 -9.465 0.122 2.573 0.00 0.00 C+0 HETATM 78 C UNK 0 -9.224 0.904 3.845 0.00 0.00 C+0 HETATM 79 O UNK 0 -10.564 -0.741 2.740 0.00 0.00 O+0 HETATM 80 C UNK 0 -9.702 1.057 1.413 0.00 0.00 C+0 HETATM 81 O UNK 0 -9.827 0.301 0.260 0.00 0.00 O+0 HETATM 82 C UNK 0 -8.482 1.954 1.338 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.422 2.690 0.030 0.00 0.00 C+0 HETATM 84 O UNK 0 -7.291 1.315 1.565 0.00 0.00 O+0 HETATM 85 C UNK 0 -3.946 -0.767 0.206 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.230 -1.871 -0.230 0.00 0.00 O+0 HETATM 87 C UNK 0 -3.406 -2.311 -1.483 0.00 0.00 C+0 HETATM 88 C UNK 0 2.219 -2.164 -0.069 0.00 0.00 C+0 HETATM 89 N UNK 0 3.409 -1.850 0.394 0.00 0.00 N+0 HETATM 90 C UNK 0 4.368 -1.508 -0.419 0.00 0.00 C+0 HETATM 91 C UNK 0 4.059 -1.496 -1.765 0.00 0.00 C+0 HETATM 92 S UNK 0 2.401 -1.984 -1.737 0.00 0.00 S+0 HETATM 93 N UNK 0 10.096 -3.410 -0.503 0.00 0.00 N+0 HETATM 94 C UNK 0 14.852 -3.163 1.203 0.00 0.00 C+0 HETATM 95 N UNK 0 16.223 -3.248 1.547 0.00 0.00 N+0 HETATM 96 O UNK 0 14.152 -2.291 1.770 0.00 0.00 O+0 HETATM 97 H UNK 0 14.754 -5.653 -1.067 0.00 0.00 H+0 HETATM 98 H UNK 0 16.107 -5.001 -0.040 0.00 0.00 H+0 HETATM 99 H UNK 0 12.342 -3.146 0.430 0.00 0.00 H+0 HETATM 100 H UNK 0 10.254 -5.857 -2.767 0.00 0.00 H+0 HETATM 101 H UNK 0 7.886 0.154 2.281 0.00 0.00 H+0 HETATM 102 H UNK 0 10.021 -0.733 2.075 0.00 0.00 H+0 HETATM 103 H UNK 0 4.047 2.939 4.380 0.00 0.00 H+0 HETATM 104 H UNK 0 2.932 4.570 -0.153 0.00 0.00 H+0 HETATM 105 H UNK 0 1.165 4.430 2.344 0.00 0.00 H+0 HETATM 106 H UNK 0 1.499 6.636 0.226 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.857 6.832 0.845 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.521 5.916 2.407 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.022 7.614 2.210 0.00 0.00 H+0 HETATM 110 H UNK 0 2.970 7.053 1.646 0.00 0.00 H+0 HETATM 111 H UNK 0 0.551 3.646 -1.612 0.00 0.00 H+0 HETATM 112 H UNK 0 1.036 6.333 -3.662 0.00 0.00 H+0 HETATM 113 H UNK 0 1.142 7.332 -2.130 0.00 0.00 H+0 HETATM 114 H UNK 0 1.422 5.515 -2.137 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.011 8.808 -3.513 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.142 8.637 -1.929 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.269 8.468 -3.550 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.137 4.845 -1.152 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.449 0.302 -2.368 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.805 1.316 0.437 0.00 0.00 H+0 HETATM 121 H UNK 0 1.466 0.949 -1.536 0.00 0.00 H+0 HETATM 122 H UNK 0 0.788 -1.498 2.845 0.00 0.00 H+0 HETATM 123 H UNK 0 1.625 -3.307 1.585 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.915 -2.608 0.979 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.207 -4.153 0.525 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.277 -6.083 -1.653 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.064 -8.092 -2.174 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.593 -8.021 -2.465 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.504 -7.464 -2.884 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.519 -3.976 -1.349 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.399 -2.773 -1.920 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.033 -0.934 -0.538 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.549 -0.199 0.246 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.652 -1.614 1.664 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.828 -1.095 3.155 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.334 0.299 4.746 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.233 1.393 3.768 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.011 1.711 3.869 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.277 -1.690 2.663 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.631 1.633 1.552 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.703 0.414 -0.184 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.618 2.712 2.143 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.465 3.248 0.026 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.534 1.992 -0.827 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.273 3.417 0.010 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.607 -0.720 1.310 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.543 -1.847 -2.086 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.276 -1.988 -2.047 0.00 0.00 H+0 HETATM 149 H UNK 0 4.688 -1.254 -2.639 0.00 0.00 H+0 HETATM 150 H UNK 0 16.706 -4.172 1.733 0.00 0.00 H+0 HETATM 151 H UNK 0 16.846 -2.415 1.641 0.00 0.00 H+0 CONECT 1 2 97 98 CONECT 2 1 3 94 CONECT 3 2 4 99 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 93 CONECT 7 6 8 100 CONECT 8 7 9 CONECT 9 8 10 93 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 90 CONECT 13 12 14 17 CONECT 14 13 15 101 CONECT 15 14 16 10 CONECT 16 15 102 CONECT 17 13 18 21 CONECT 18 17 19 CONECT 19 18 20 22 CONECT 20 19 21 103 CONECT 21 20 17 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 104 CONECT 25 24 26 29 105 CONECT 26 25 27 28 106 CONECT 27 26 107 108 109 CONECT 28 26 110 CONECT 29 25 30 31 CONECT 30 29 CONECT 31 29 32 111 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 112 113 114 CONECT 35 33 36 CONECT 36 35 115 116 117 CONECT 37 32 38 41 CONECT 38 37 39 CONECT 39 38 40 42 CONECT 40 39 41 118 CONECT 41 40 37 CONECT 42 39 43 44 CONECT 43 42 CONECT 44 42 45 119 CONECT 45 44 46 85 120 CONECT 46 45 47 50 CONECT 47 46 48 CONECT 48 47 49 51 CONECT 49 48 50 121 CONECT 50 49 46 CONECT 51 48 52 53 CONECT 52 51 CONECT 53 51 54 122 CONECT 54 53 55 88 123 CONECT 55 54 56 124 125 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 67 CONECT 60 59 61 87 CONECT 61 60 62 66 CONECT 62 61 63 69 CONECT 63 62 64 126 CONECT 64 63 65 127 CONECT 65 64 66 128 CONECT 66 65 67 61 CONECT 67 66 68 59 CONECT 68 67 129 CONECT 69 62 70 130 131 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 85 132 CONECT 74 73 75 CONECT 75 74 76 84 133 CONECT 76 75 77 134 135 CONECT 77 76 78 79 80 CONECT 78 77 136 137 138 CONECT 79 77 139 CONECT 80 77 81 82 140 CONECT 81 80 141 CONECT 82 80 83 84 142 CONECT 83 82 143 144 145 CONECT 84 82 75 CONECT 85 73 86 45 146 CONECT 86 85 87 CONECT 87 86 60 147 148 CONECT 88 54 89 92 CONECT 89 88 90 CONECT 90 89 91 12 CONECT 91 90 92 149 CONECT 92 91 88 CONECT 93 9 6 CONECT 94 2 95 96 CONECT 95 94 150 151 CONECT 96 94 CONECT 97 1 CONECT 98 1 CONECT 99 3 CONECT 100 7 CONECT 101 14 CONECT 102 16 CONECT 103 20 CONECT 104 24 CONECT 105 25 CONECT 106 26 CONECT 107 27 CONECT 108 27 CONECT 109 27 CONECT 110 28 CONECT 111 31 CONECT 112 34 CONECT 113 34 CONECT 114 34 CONECT 115 36 CONECT 116 36 CONECT 117 36 CONECT 118 40 CONECT 119 44 CONECT 120 45 CONECT 121 49 CONECT 122 53 CONECT 123 54 CONECT 124 55 CONECT 125 55 CONECT 126 63 CONECT 127 64 CONECT 128 65 CONECT 129 68 CONECT 130 69 CONECT 131 69 CONECT 132 73 CONECT 133 75 CONECT 134 76 CONECT 135 76 CONECT 136 78 CONECT 137 78 CONECT 138 78 CONECT 139 79 CONECT 140 80 CONECT 141 81 CONECT 142 82 CONECT 143 83 CONECT 144 83 CONECT 145 83 CONECT 146 85 CONECT 147 87 CONECT 148 87 CONECT 149 91 CONECT 150 95 CONECT 151 95 MASTER 0 0 0 0 0 0 0 0 151 0 324 0 END SMILES for NP0008410 (Thiazomycin D)[H]ON1C2=C([H])C([H])=C([H])C3=C2C2=C1C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)C4=C(N=C(C5=NC(=C([H])S5)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C(O[H])=C4[H])C4=C([H])SC1=N4)[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC2([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C(=O)OC3([H])[H] INCHI for NP0008410 (Thiazomycin D)InChI=1S/C59H55N13O19S5/c1-20(46(60)76)61-47(77)29-17-95-55(66-29)40-34(74)10-25-39(68-40)28-15-93-53(63-28)27-14-89-57(82)42-26-13-87-43(44(91-35-11-59(5,84)45(75)23(4)90-35)58(83)88-12-24-8-7-9-33(36(24)26)72(42)85)41(56-67-30(18-96-56)48(78)62-27)71-50(80)32-19-94-54(65-32)38(22(3)86-6)70-51(81)37(21(2)73)69-49(79)31-16-92-52(25)64-31/h7-10,15-19,21,23,27,35,37,41,43-45,73-75,84-85H,1,11-14H2,2-6H3,(H2,60,76)(H,61,77)(H,62,78)(H,69,79)(H,70,81)(H,71,80)/b38-22+/t21-,23+,27+,35+,37+,41+,43+,44+,45-,59+/m1/s1 3D Structure for NP0008410 (Thiazomycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H55N13O19S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1410.4600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1409.23407 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(C)=C1NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=CC(O)=C(N=C2C2=CSC(=N2)[C@@H]2COC(=O)C3=C4CO[C@@H]([C@H](NC(=O)C5=CSC1=N5)C1=NC(=CS1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@H](O)[C@H](C)O1)C(=O)OCC1=C4C(=CC=C1)N3O)C1=NC(=CS1)C(=O)NC(=C)C(N)=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H55N13O19S5/c1-20(46(60)76)61-47(77)29-17-95-55(66-29)40-34(74)10-25-39(68-40)28-15-93-53(63-28)27-14-89-57(82)42-26-13-87-43(44(91-35-11-59(5,84)45(75)23(4)90-35)58(83)88-12-24-8-7-9-33(36(24)26)72(42)85)41(56-67-30(18-96-56)48(78)62-27)71-50(80)32-19-94-54(65-32)38(22(3)86-6)70-51(81)37(21(2)73)69-49(79)31-16-92-52(25)64-31/h7-10,15-19,21,23,27,35,37,41,43-45,73-75,84-85H,1,11-14H2,2-6H3,(H2,60,76)(H,61,77)(H,62,78)(H,69,79)(H,70,81)(H,71,80)/t21-,23+,27+,35+,37+,41+,43+,44+,45-,59+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UZZVXLOCAWZSCJ-FSWKDJDBSA-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 indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Indoles and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Indolecarboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Indolecarboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA008009 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00048201 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440200 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 136658800 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
