Showing NP-Card for Chromomycin SA2 (NP0010225)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:49:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:05:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010225 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chromomycin SA2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chromomycin SA2 is found in Streptomyces. Based on a literature review very few articles have been published on Chromomycin SA2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010225 (Chromomycin SA2)
Mrv1652307012121313D
161168 0 0 0 0 999 V2000
-1.8257 2.2670 -6.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 0.9250 -6.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8814 -1.3132 -6.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5538 0.9491 -3.3914 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1474 0.1121 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.7022 -0.0087 4.9260 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.6864 -0.6313 -3.9021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5534 -1.2976 -2.8160 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.9020 -1.2032 -2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5793 -0.0358 -1.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7407 0.4127 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1101 1.0499 -0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0831 0.1389 0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.5139 -0.6028 2.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.6595 -2.0953 3.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7488 -0.0352 3.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0345 -0.4921 3.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4826 -0.2554 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7327 0.3624 5.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8472 -0.7334 5.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1470 -0.1594 6.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8130 -0.1819 4.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8337 1.0063 2.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.0229 0.7294 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5120 1.8457 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.7066 0.7211 5.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5518 0.4113 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 -0.8099 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -2.3644 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0106 0.0708 -3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 0.7777 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6421 -0.4650 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9583 1.1334 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0235 1.7998 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2262 1.4202 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8016 -1.3987 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1497 -0.1039 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.4126 -1.4186 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2111 -2.8843 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2480 0.4511 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8076 -1.8393 5.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6024 -0.6435 7.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8068 0.9111 6.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2544 -0.1594 6.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6340 -0.7252 3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8508 -0.1653 4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5160 0.8824 4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8935 0.9466 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5409 3.1834 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8224 2.3820 3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5928 2.6113 3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5440 2.2309 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 3.6805 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6830 1.5221 -3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.8766 -0.1851 -3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 -2.8877 -4.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 19 1 0 0 0 0
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3 85 1 1 0 0 0
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M END
3D MOL for NP0010225 (Chromomycin SA2)
RDKit 3D
161168 0 0 0 0 0 0 0 0999 V2000
-1.8257 2.2670 -6.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 0.9250 -6.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 0.5361 -5.6126 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2563 -0.5698 -6.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 -0.8285 -7.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 -1.3132 -6.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 -0.1016 -4.2703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5538 0.9491 -3.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1474 0.1121 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4358 0.2551 -1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 -0.5282 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3169 -0.3346 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8671 -1.1105 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 -0.9902 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1667 -0.1442 0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5104 -0.8323 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6188 0.1449 0.7351 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9761 0.1972 1.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0059 0.1045 2.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2891 1.4091 3.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6374 1.0945 4.9691 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1435 2.2391 5.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7022 -0.0087 4.9260 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7058 0.4754 4.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.8539 0.6389 4.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0084 -1.2103 4.3689 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9321 -1.9000 3.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8221 -0.9199 3.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2807 1.5171 0.1038 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3290 2.4235 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0989 2.9804 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2231 3.9423 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8792 2.6878 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9310 2.0041 0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0941 3.2690 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2964 1.0125 1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0964 -2.0676 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0801 -3.2431 1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8597 -1.6662 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1522 -2.6215 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0076 -0.9563 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 -1.5525 -1.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 -0.3622 -3.4874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4089 -1.1793 -3.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -0.6313 -3.9021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5534 -1.2976 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 -0.9867 -3.1932 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9020 -1.2032 -2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5793 -0.0358 -1.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7407 0.4127 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1101 1.0499 -0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0831 0.1389 0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7024 0.4663 1.2370 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5139 -0.6028 2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8699 -1.1661 2.6346 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4317 -1.8571 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6595 -2.0953 3.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7488 -0.0352 3.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0345 -0.4921 3.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4826 -0.2554 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7327 0.3624 5.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8472 -0.7334 5.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1470 -0.1594 6.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8130 -0.1819 4.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8337 1.0063 2.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6585 2.3899 2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0229 0.7294 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5120 1.8457 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6428 2.9603 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4040 1.0603 -2.8254 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7019 0.8554 -3.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8778 -0.2048 -2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 -1.8409 -4.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5402 -1.4609 -4.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -1.6372 -5.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4310 -2.9469 -5.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3824 -0.5747 -5.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 2.6318 -6.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 2.8818 -5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 2.3526 -7.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 1.3794 -5.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 -2.2098 -6.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 -0.9665 -4.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 1.5854 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 1.4538 -3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 1.0135 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 0.4180 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8541 0.2739 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6140 -1.2605 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5516 -1.6643 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4968 -0.1646 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0166 -0.1294 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4065 2.0349 3.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2339 1.8890 3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7066 0.7211 5.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8829 3.0123 5.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0717 -0.1348 5.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6800 1.3592 5.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7141 0.9352 4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1287 -0.3289 5.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7916 -1.9829 5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7648 -1.2038 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3954 -2.8073 3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4369 -2.1278 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2342 1.3850 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2170 4.7537 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1491 3.3284 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2575 4.2787 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3024 2.2860 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2687 3.3917 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1067 3.3147 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0039 4.1435 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -2.3204 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 -3.8217 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7164 -3.1969 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 -3.6911 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 -2.8980 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 0.6296 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5518 0.4113 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 -0.8099 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -2.3644 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0106 0.0708 -3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 0.7777 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6421 -0.4650 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9583 1.1334 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0235 1.7998 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2262 1.4202 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8016 -1.3987 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1497 -0.1039 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6095 -2.9188 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7224 -1.8557 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4126 -1.4186 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2111 -2.8843 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2480 0.4511 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8076 -1.8393 5.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6024 -0.6435 7.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8068 0.9111 6.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2544 -0.1594 6.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6340 -0.7252 3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8508 -0.1653 4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5160 0.8824 4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8935 0.9466 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5409 3.1834 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8224 2.3820 3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5928 2.6113 3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5440 2.2309 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 3.6805 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6830 1.5221 -3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6529 1.4424 -4.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5898 1.2685 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8766 -0.1851 -3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 -2.8877 -4.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 -1.2927 -5.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 -1.4048 -6.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 -3.0199 -4.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 -3.7906 -5.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 -3.0695 -6.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
17 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
29 34 1 0
34 35 1 0
34 36 1 0
13 37 2 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 2 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 1
59 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
66 68 1 0
62 69 1 0
69 70 1 0
69 71 1 0
55 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
51 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 1 0
47 7 1 0
81 49 1 0
44 9 1 0
76 53 1 0
41 11 1 0
71 57 1 0
36 15 1 0
28 19 1 0
1 82 1 0
1 83 1 0
1 84 1 0
3 85 1 1
6 86 1 0
7 87 1 6
8 88 1 0
8 89 1 0
10 90 1 0
12 91 1 0
15 92 1 6
16 93 1 0
16 94 1 0
17 95 1 6
19 96 1 6
20 97 1 0
20 98 1 0
21 99 1 1
22100 1 0
23101 1 1
25102 1 0
25103 1 0
25104 1 0
26105 1 1
27106 1 0
27107 1 0
27108 1 0
29109 1 6
32110 1 0
32111 1 0
32112 1 0
34113 1 6
35114 1 0
35115 1 0
35116 1 0
38117 1 0
38118 1 0
38119 1 0
40120 1 0
43121 1 0
47122 1 1
49123 1 1
50124 1 0
50125 1 0
51126 1 6
53127 1 6
54128 1 0
54129 1 0
55130 1 1
57131 1 1
58132 1 0
58133 1 0
60134 1 0
60135 1 0
60136 1 0
61137 1 0
62138 1 1
66139 1 1
67140 1 0
67141 1 0
67142 1 0
68143 1 0
68144 1 0
68145 1 0
69146 1 6
70147 1 0
70148 1 0
70149 1 0
72150 1 1
73151 1 0
74152 1 6
75153 1 0
75154 1 0
75155 1 0
77156 1 1
78157 1 0
79158 1 6
80159 1 0
80160 1 0
80161 1 0
M END
3D SDF for NP0010225 (Chromomycin SA2)
Mrv1652307012121313D
161168 0 0 0 0 999 V2000
-1.8257 2.2670 -6.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 0.9250 -6.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 0.5361 -5.6126 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2563 -0.5698 -6.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 -0.8285 -7.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 -1.3132 -6.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 -0.1016 -4.2703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5538 0.9491 -3.3914 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1474 0.1121 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4358 0.2551 -1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 -0.5282 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3169 -0.3346 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8671 -1.1105 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 -0.9902 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1667 -0.1442 0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5104 -0.8323 0.3710 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6188 0.1449 0.7351 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9761 0.1972 1.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0059 0.1045 2.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2891 1.4091 3.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6374 1.0945 4.9691 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1435 2.2391 5.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7022 -0.0087 4.9260 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7058 0.4754 4.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.8539 0.6389 4.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0084 -1.2103 4.3689 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9321 -1.9000 3.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8221 -0.9199 3.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2807 1.5171 0.1038 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3290 2.4235 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0989 2.9804 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2231 3.9423 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8792 2.6878 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9310 2.0041 0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0941 3.2690 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2964 1.0125 1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0964 -2.0676 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 -2.9496 2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7550 -2.2742 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0801 -3.2431 1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1892 -1.4902 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8597 -1.6662 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1522 -2.6215 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 -0.8606 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 -0.9563 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 -1.5525 -1.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 -0.3622 -3.4874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4089 -1.1793 -3.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -0.6313 -3.9021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5534 -1.2976 -2.8160 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9815 -0.9867 -3.1932 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9020 -1.2032 -2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5793 -0.0358 -1.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7407 0.4127 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1101 1.0499 -0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0831 0.1389 0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7024 0.4663 1.2370 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5139 -0.6028 2.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8699 -1.1661 2.6346 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4317 -1.8571 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6595 -2.0953 3.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7488 -0.0352 3.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0345 -0.4921 3.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4826 -0.2554 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7327 0.3624 5.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8472 -0.7334 5.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1470 -0.1594 6.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8130 -0.1819 4.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8337 1.0063 2.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6585 2.3899 2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0229 0.7294 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5120 1.8457 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6428 2.9603 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4040 1.0603 -2.8254 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7019 0.8554 -3.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8778 -0.2048 -2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 -1.8409 -4.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5402 -1.4609 -4.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -1.6372 -5.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4310 -2.9469 -5.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3824 -0.5747 -5.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 2.6318 -6.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 2.8818 -5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 2.3526 -7.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 1.3794 -5.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 -2.2098 -6.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 -0.9665 -4.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 1.5854 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 1.4538 -3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 1.0135 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 0.4180 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8541 0.2739 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6140 -1.2605 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5516 -1.6643 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4968 -0.1646 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0166 -0.1294 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4065 2.0349 3.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2339 1.8890 3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7066 0.7211 5.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8829 3.0123 5.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0717 -0.1348 5.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6800 1.3592 5.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7141 0.9352 4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1287 -0.3289 5.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7916 -1.9829 5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7648 -1.2038 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3954 -2.8073 3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4369 -2.1278 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2342 1.3850 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2170 4.7537 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1491 3.3284 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2575 4.2787 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3024 2.2860 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2687 3.3917 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1067 3.3147 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0039 4.1435 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -2.3204 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 -3.8217 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7164 -3.1969 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 -3.6911 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 -2.8980 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 0.6296 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5518 0.4113 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 -0.8099 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -2.3644 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0106 0.0708 -3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 0.7777 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6421 -0.4650 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9583 1.1334 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0235 1.7998 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2262 1.4202 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8016 -1.3987 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1497 -0.1039 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6095 -2.9188 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7224 -1.8557 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4126 -1.4186 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2111 -2.8843 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2480 0.4511 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8076 -1.8393 5.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6024 -0.6435 7.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8068 0.9111 6.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2544 -0.1594 6.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6340 -0.7252 3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8508 -0.1653 4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5160 0.8824 4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8935 0.9466 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5409 3.1834 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8224 2.3820 3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5928 2.6113 3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5440 2.2309 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 3.6805 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6830 1.5221 -3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6529 1.4424 -4.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5898 1.2685 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8766 -0.1851 -3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 -2.8877 -4.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 -1.2927 -5.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 -1.4048 -6.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 -3.0199 -4.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 -3.7906 -5.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 -3.0695 -6.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
17 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
13 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 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 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 1 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
62 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
55 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
51 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
47 7 1 0 0 0 0
81 49 1 0 0 0 0
44 9 1 0 0 0 0
76 53 1 0 0 0 0
41 11 1 0 0 0 0
71 57 1 0 0 0 0
36 15 1 0 0 0 0
28 19 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
3 85 1 1 0 0 0
6 86 1 0 0 0 0
7 87 1 6 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
10 90 1 0 0 0 0
12 91 1 0 0 0 0
15 92 1 6 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 6 0 0 0
19 96 1 6 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
21 99 1 1 0 0 0
22100 1 0 0 0 0
23101 1 1 0 0 0
25102 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
26105 1 1 0 0 0
27106 1 0 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
29109 1 6 0 0 0
32110 1 0 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
34113 1 6 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
35116 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
38119 1 0 0 0 0
40120 1 0 0 0 0
43121 1 0 0 0 0
47122 1 1 0 0 0
49123 1 1 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 6 0 0 0
53127 1 6 0 0 0
54128 1 0 0 0 0
54129 1 0 0 0 0
55130 1 1 0 0 0
57131 1 1 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
61137 1 0 0 0 0
62138 1 1 0 0 0
66139 1 1 0 0 0
67140 1 0 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
69146 1 6 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
72150 1 1 0 0 0
73151 1 0 0 0 0
74152 1 6 0 0 0
75153 1 0 0 0 0
75154 1 0 0 0 0
75155 1 0 0 0 0
77156 1 1 0 0 0
78157 1 0 0 0 0
79158 1 6 0 0 0
80159 1 0 0 0 0
80160 1 0 0 0 0
80161 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010225
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])C2=C([H])C3=C([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])=C(C(O[H])=C3C(O[H])=C2C(=O)[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C2([H])[H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H80O25/c1-21(2)55(66)81-53-27(8)74-41(20-56(53,10)67)78-35-17-38(70-23(4)46(35)61)77-34-18-40(71-24(5)45(34)60)80-51-31(52(69-12)54(64)65)14-29-13-30-15-33(22(3)44(59)42(30)47(62)43(29)48(51)63)76-39-19-36(50(26(7)73-39)75-28(9)57)79-37-16-32(58)49(68-11)25(6)72-37/h13,15,21,23-27,31-32,34-41,45-46,49-53,58-62,67H,14,16-20H2,1-12H3,(H,64,65)/t23-,24-,25-,26-,27+,31-,32-,34-,35-,36-,37-,38+,39+,40+,41+,45-,46-,49+,50+,51+,52+,53+,56+/m1/s1
> <INCHI_KEY>
APJCERXOJXYNFX-FKAWAMMXSA-N
> <FORMULA>
C56H80O25
> <MOLECULAR_WEIGHT>
1153.231
> <EXACT_MASS>
1152.498868076
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
123.39056745916936
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R,3S)-7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-3-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5S,6S)-4-hydroxy-4,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetic acid
> <ALOGPS_LOGP>
2.39
> <JCHEM_LOGP>
5.390983555333337
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.840282797603269
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.178933672264369
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2564651070398236
> <JCHEM_POLAR_SURFACE_AREA>
339.11
> <JCHEM_REFRACTIVITY>
273.55500000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.08e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(2R,3S)-7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-3-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5S,6S)-4-hydroxy-4,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl](methoxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010225 (Chromomycin SA2)
RDKit 3D
161168 0 0 0 0 0 0 0 0999 V2000
-1.8257 2.2670 -6.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 0.9250 -6.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 0.5361 -5.6126 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2563 -0.5698 -6.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 -0.8285 -7.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 -1.3132 -6.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 -0.1016 -4.2703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5538 0.9491 -3.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1474 0.1121 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4358 0.2551 -1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 -0.5282 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3169 -0.3346 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8671 -1.1105 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 -0.9902 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1667 -0.1442 0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5104 -0.8323 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6188 0.1449 0.7351 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9761 0.1972 1.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0059 0.1045 2.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2891 1.4091 3.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6374 1.0945 4.9691 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1435 2.2391 5.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7022 -0.0087 4.9260 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7058 0.4754 4.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.8539 0.6389 4.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0084 -1.2103 4.3689 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9321 -1.9000 3.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8221 -0.9199 3.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2807 1.5171 0.1038 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3290 2.4235 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0989 2.9804 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2231 3.9423 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8792 2.6878 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9310 2.0041 0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0941 3.2690 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2964 1.0125 1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0964 -2.0676 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 -2.9496 2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7550 -2.2742 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0801 -3.2431 1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1892 -1.4902 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8597 -1.6662 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1522 -2.6215 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 -0.8606 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 -0.9563 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 -1.5525 -1.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 -0.3622 -3.4874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4089 -1.1793 -3.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -0.6313 -3.9021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5534 -1.2976 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 -0.9867 -3.1932 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9020 -1.2032 -2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5793 -0.0358 -1.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7407 0.4127 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1101 1.0499 -0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0831 0.1389 0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7024 0.4663 1.2370 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5139 -0.6028 2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8699 -1.1661 2.6346 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4317 -1.8571 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6595 -2.0953 3.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7488 -0.0352 3.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0345 -0.4921 3.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4826 -0.2554 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7327 0.3624 5.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8472 -0.7334 5.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1470 -0.1594 6.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8130 -0.1819 4.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8337 1.0063 2.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6585 2.3899 2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0229 0.7294 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5120 1.8457 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6428 2.9603 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4040 1.0603 -2.8254 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7019 0.8554 -3.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8778 -0.2048 -2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 -1.8409 -4.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5402 -1.4609 -4.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -1.6372 -5.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4310 -2.9469 -5.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3824 -0.5747 -5.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 2.6318 -6.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 2.8818 -5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 2.3526 -7.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 1.3794 -5.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 -2.2098 -6.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 -0.9665 -4.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 1.5854 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 1.4538 -3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 1.0135 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 0.4180 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8541 0.2739 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6140 -1.2605 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5516 -1.6643 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4968 -0.1646 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0166 -0.1294 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4065 2.0349 3.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2339 1.8890 3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7066 0.7211 5.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8829 3.0123 5.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0717 -0.1348 5.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6800 1.3592 5.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7141 0.9352 4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1287 -0.3289 5.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7916 -1.9829 5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7648 -1.2038 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3954 -2.8073 3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4369 -2.1278 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2342 1.3850 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2170 4.7537 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1491 3.3284 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2575 4.2787 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3024 2.2860 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2687 3.3917 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1067 3.3147 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0039 4.1435 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -2.3204 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 -3.8217 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7164 -3.1969 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 -3.6911 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 -2.8980 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 0.6296 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5518 0.4113 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 -0.8099 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -2.3644 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0106 0.0708 -3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 0.7777 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6421 -0.4650 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9583 1.1334 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0235 1.7998 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2262 1.4202 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8016 -1.3987 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1497 -0.1039 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6095 -2.9188 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7224 -1.8557 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4126 -1.4186 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2111 -2.8843 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2480 0.4511 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8076 -1.8393 5.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6024 -0.6435 7.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8068 0.9111 6.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2544 -0.1594 6.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6340 -0.7252 3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8508 -0.1653 4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5160 0.8824 4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8935 0.9466 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5409 3.1834 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8224 2.3820 3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5928 2.6113 3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5440 2.2309 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 3.6805 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6830 1.5221 -3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6529 1.4424 -4.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5898 1.2685 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8766 -0.1851 -3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 -2.8877 -4.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 -1.2927 -5.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 -1.4048 -6.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 -3.0199 -4.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 -3.7906 -5.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 -3.0695 -6.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
17 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
29 34 1 0
34 35 1 0
34 36 1 0
13 37 2 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 2 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 1
59 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
66 68 1 0
62 69 1 0
69 70 1 0
69 71 1 0
55 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
51 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 1 0
47 7 1 0
81 49 1 0
44 9 1 0
76 53 1 0
41 11 1 0
71 57 1 0
36 15 1 0
28 19 1 0
1 82 1 0
1 83 1 0
1 84 1 0
3 85 1 1
6 86 1 0
7 87 1 6
8 88 1 0
8 89 1 0
10 90 1 0
12 91 1 0
15 92 1 6
16 93 1 0
16 94 1 0
17 95 1 6
19 96 1 6
20 97 1 0
20 98 1 0
21 99 1 1
22100 1 0
23101 1 1
25102 1 0
25103 1 0
25104 1 0
26105 1 1
27106 1 0
27107 1 0
27108 1 0
29109 1 6
32110 1 0
32111 1 0
32112 1 0
34113 1 6
35114 1 0
35115 1 0
35116 1 0
38117 1 0
38118 1 0
38119 1 0
40120 1 0
43121 1 0
47122 1 1
49123 1 1
50124 1 0
50125 1 0
51126 1 6
53127 1 6
54128 1 0
54129 1 0
55130 1 1
57131 1 1
58132 1 0
58133 1 0
60134 1 0
60135 1 0
60136 1 0
61137 1 0
62138 1 1
66139 1 1
67140 1 0
67141 1 0
67142 1 0
68143 1 0
68144 1 0
68145 1 0
69146 1 6
70147 1 0
70148 1 0
70149 1 0
72150 1 1
73151 1 0
74152 1 6
75153 1 0
75154 1 0
75155 1 0
77156 1 1
78157 1 0
79158 1 6
80159 1 0
80160 1 0
80161 1 0
M END
PDB for NP0010225 (Chromomycin SA2)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 -1.826 2.267 -6.505 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.904 0.925 -6.063 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.604 0.536 -5.613 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.256 -0.570 -6.572 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.105 -0.829 -7.494 0.00 0.00 O+0 HETATM 6 O UNK 0 0.881 -1.313 -6.535 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.795 -0.102 -4.270 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.554 0.949 -3.391 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.147 0.112 -2.303 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.436 0.255 -1.887 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.003 -0.528 -0.879 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.317 -0.335 -0.500 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.867 -1.111 0.489 0.00 0.00 C+0 HETATM 14 O UNK 0 -7.178 -0.990 0.937 0.00 0.00 O+0 HETATM 15 C UNK 0 -8.167 -0.144 0.470 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.510 -0.832 0.371 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.619 0.145 0.735 0.00 0.00 C+0 HETATM 18 O UNK 0 -10.976 0.197 1.986 0.00 0.00 O+0 HETATM 19 C UNK 0 -12.006 0.105 2.724 0.00 0.00 C+0 HETATM 20 C UNK 0 -12.289 1.409 3.533 0.00 0.00 C+0 HETATM 21 C UNK 0 -12.637 1.095 4.969 0.00 0.00 C+0 HETATM 22 O UNK 0 -13.143 2.239 5.558 0.00 0.00 O+0 HETATM 23 C UNK 0 -13.702 -0.009 4.926 0.00 0.00 C+0 HETATM 24 O UNK 0 -14.706 0.475 4.095 0.00 0.00 O+0 HETATM 25 C UNK 0 -15.854 0.639 4.868 0.00 0.00 C+0 HETATM 26 C UNK 0 -13.008 -1.210 4.369 0.00 0.00 C+0 HETATM 27 C UNK 0 -13.932 -1.900 3.384 0.00 0.00 C+0 HETATM 28 O UNK 0 -11.822 -0.920 3.698 0.00 0.00 O+0 HETATM 29 C UNK 0 -10.281 1.517 0.104 0.00 0.00 C+0 HETATM 30 O UNK 0 -11.329 2.424 0.310 0.00 0.00 O+0 HETATM 31 C UNK 0 -12.099 2.980 -0.666 0.00 0.00 C+0 HETATM 32 C UNK 0 -13.223 3.942 -0.406 0.00 0.00 C+0 HETATM 33 O UNK 0 -11.879 2.688 -1.876 0.00 0.00 O+0 HETATM 34 C UNK 0 -8.931 2.004 0.519 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.094 3.269 1.336 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.296 1.012 1.276 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.096 -2.068 1.087 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.654 -2.950 2.172 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.755 -2.274 0.711 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.080 -3.243 1.359 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.189 -1.490 -0.293 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.860 -1.666 -0.693 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.152 -2.622 -0.060 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.362 -0.861 -1.692 0.00 0.00 C+0 HETATM 45 C UNK 0 0.008 -0.956 -2.164 0.00 0.00 C+0 HETATM 46 O UNK 0 0.826 -1.553 -1.431 0.00 0.00 O+0 HETATM 47 C UNK 0 0.442 -0.362 -3.487 0.00 0.00 C+0 HETATM 48 O UNK 0 1.409 -1.179 -3.976 0.00 0.00 O+0 HETATM 49 C UNK 0 2.686 -0.631 -3.902 0.00 0.00 C+0 HETATM 50 C UNK 0 3.553 -1.298 -2.816 0.00 0.00 C+0 HETATM 51 C UNK 0 4.981 -0.987 -3.193 0.00 0.00 C+0 HETATM 52 O UNK 0 5.902 -1.203 -2.178 0.00 0.00 O+0 HETATM 53 C UNK 0 6.579 -0.036 -1.966 0.00 0.00 C+0 HETATM 54 C UNK 0 6.741 0.413 -0.536 0.00 0.00 C+0 HETATM 55 C UNK 0 8.110 1.050 -0.351 0.00 0.00 C+0 HETATM 56 O UNK 0 9.083 0.139 0.013 0.00 0.00 O+0 HETATM 57 C UNK 0 9.702 0.466 1.237 0.00 0.00 C+0 HETATM 58 C UNK 0 9.514 -0.603 2.281 0.00 0.00 C+0 HETATM 59 C UNK 0 10.870 -1.166 2.635 0.00 0.00 C+0 HETATM 60 C UNK 0 11.432 -1.857 1.411 0.00 0.00 C+0 HETATM 61 O UNK 0 10.659 -2.095 3.680 0.00 0.00 O+0 HETATM 62 C UNK 0 11.749 -0.035 3.099 0.00 0.00 C+0 HETATM 63 O UNK 0 13.034 -0.492 3.486 0.00 0.00 O+0 HETATM 64 C UNK 0 13.483 -0.255 4.774 0.00 0.00 C+0 HETATM 65 O UNK 0 12.733 0.362 5.570 0.00 0.00 O+0 HETATM 66 C UNK 0 14.847 -0.733 5.209 0.00 0.00 C+0 HETATM 67 C UNK 0 15.147 -0.159 6.554 0.00 0.00 C+0 HETATM 68 C UNK 0 15.813 -0.182 4.193 0.00 0.00 C+0 HETATM 69 C UNK 0 11.834 1.006 2.025 0.00 0.00 C+0 HETATM 70 C UNK 0 11.659 2.390 2.623 0.00 0.00 C+0 HETATM 71 O UNK 0 11.023 0.729 0.963 0.00 0.00 O+0 HETATM 72 C UNK 0 8.512 1.846 -1.578 0.00 0.00 C+0 HETATM 73 O UNK 0 7.643 2.960 -1.717 0.00 0.00 O+0 HETATM 74 C UNK 0 8.404 1.060 -2.825 0.00 0.00 C+0 HETATM 75 C UNK 0 9.702 0.855 -3.560 0.00 0.00 C+0 HETATM 76 O UNK 0 7.878 -0.205 -2.539 0.00 0.00 O+0 HETATM 77 C UNK 0 5.316 -1.841 -4.409 0.00 0.00 C+0 HETATM 78 O UNK 0 6.540 -1.461 -4.941 0.00 0.00 O+0 HETATM 79 C UNK 0 4.171 -1.637 -5.401 0.00 0.00 C+0 HETATM 80 C UNK 0 3.431 -2.947 -5.604 0.00 0.00 C+0 HETATM 81 O UNK 0 3.382 -0.575 -5.065 0.00 0.00 O+0 HETATM 82 H UNK 0 -2.784 2.632 -6.859 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.469 2.882 -5.660 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.012 2.353 -7.283 0.00 0.00 H+0 HETATM 85 H UNK 0 0.042 1.379 -5.692 0.00 0.00 H+0 HETATM 86 H UNK 0 0.917 -2.210 -6.996 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.432 -0.967 -4.321 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.789 1.585 -2.941 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.324 1.454 -3.986 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.064 1.014 -2.357 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.892 0.418 -0.985 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.854 0.274 -0.504 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.614 -1.260 -0.633 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.552 -1.664 1.096 0.00 0.00 H+0 HETATM 95 H UNK 0 -11.497 -0.165 0.106 0.00 0.00 H+0 HETATM 96 H UNK 0 -13.017 -0.129 2.299 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.406 2.035 3.401 0.00 0.00 H+0 HETATM 98 H UNK 0 -13.234 1.889 3.124 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.707 0.721 5.458 0.00 0.00 H+0 HETATM 100 H UNK 0 -12.883 3.012 5.001 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.072 -0.135 5.935 0.00 0.00 H+0 HETATM 102 H UNK 0 -15.680 1.359 5.702 0.00 0.00 H+0 HETATM 103 H UNK 0 -16.714 0.935 4.237 0.00 0.00 H+0 HETATM 104 H UNK 0 -16.129 -0.329 5.359 0.00 0.00 H+0 HETATM 105 H UNK 0 -12.792 -1.983 5.178 0.00 0.00 H+0 HETATM 106 H UNK 0 -14.765 -1.204 3.166 0.00 0.00 H+0 HETATM 107 H UNK 0 -14.395 -2.807 3.831 0.00 0.00 H+0 HETATM 108 H UNK 0 -13.437 -2.128 2.417 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.234 1.385 -1.021 0.00 0.00 H+0 HETATM 110 H UNK 0 -13.217 4.754 -1.147 0.00 0.00 H+0 HETATM 111 H UNK 0 -14.149 3.328 -0.614 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.258 4.279 0.638 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.302 2.286 -0.361 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.269 3.392 2.080 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.107 3.315 1.794 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.004 4.144 0.657 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.692 -2.320 3.088 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.019 -3.822 2.320 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.716 -3.197 1.916 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.259 -3.691 1.437 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.236 -2.898 -0.236 0.00 0.00 H+0 HETATM 122 H UNK 0 0.913 0.630 -3.144 0.00 0.00 H+0 HETATM 123 H UNK 0 2.552 0.411 -3.482 0.00 0.00 H+0 HETATM 124 H UNK 0 3.376 -0.810 -1.813 0.00 0.00 H+0 HETATM 125 H UNK 0 3.326 -2.364 -2.689 0.00 0.00 H+0 HETATM 126 H UNK 0 5.011 0.071 -3.573 0.00 0.00 H+0 HETATM 127 H UNK 0 6.146 0.778 -2.572 0.00 0.00 H+0 HETATM 128 H UNK 0 6.642 -0.465 0.115 0.00 0.00 H+0 HETATM 129 H UNK 0 5.958 1.133 -0.277 0.00 0.00 H+0 HETATM 130 H UNK 0 8.024 1.800 0.459 0.00 0.00 H+0 HETATM 131 H UNK 0 9.226 1.420 1.588 0.00 0.00 H+0 HETATM 132 H UNK 0 8.802 -1.399 1.970 0.00 0.00 H+0 HETATM 133 H UNK 0 9.150 -0.104 3.222 0.00 0.00 H+0 HETATM 134 H UNK 0 11.610 -2.919 1.679 0.00 0.00 H+0 HETATM 135 H UNK 0 10.722 -1.856 0.561 0.00 0.00 H+0 HETATM 136 H UNK 0 12.413 -1.419 1.163 0.00 0.00 H+0 HETATM 137 H UNK 0 10.211 -2.884 3.237 0.00 0.00 H+0 HETATM 138 H UNK 0 11.248 0.451 3.971 0.00 0.00 H+0 HETATM 139 H UNK 0 14.808 -1.839 5.197 0.00 0.00 H+0 HETATM 140 H UNK 0 14.602 -0.644 7.366 0.00 0.00 H+0 HETATM 141 H UNK 0 14.807 0.911 6.552 0.00 0.00 H+0 HETATM 142 H UNK 0 16.254 -0.159 6.707 0.00 0.00 H+0 HETATM 143 H UNK 0 15.634 -0.725 3.231 0.00 0.00 H+0 HETATM 144 H UNK 0 16.851 -0.165 4.515 0.00 0.00 H+0 HETATM 145 H UNK 0 15.516 0.882 4.001 0.00 0.00 H+0 HETATM 146 H UNK 0 12.893 0.947 1.636 0.00 0.00 H+0 HETATM 147 H UNK 0 11.541 3.183 1.860 0.00 0.00 H+0 HETATM 148 H UNK 0 10.822 2.382 3.329 0.00 0.00 H+0 HETATM 149 H UNK 0 12.593 2.611 3.213 0.00 0.00 H+0 HETATM 150 H UNK 0 9.544 2.231 -1.492 0.00 0.00 H+0 HETATM 151 H UNK 0 7.843 3.680 -1.094 0.00 0.00 H+0 HETATM 152 H UNK 0 7.683 1.522 -3.557 0.00 0.00 H+0 HETATM 153 H UNK 0 9.653 1.442 -4.531 0.00 0.00 H+0 HETATM 154 H UNK 0 10.590 1.268 -3.036 0.00 0.00 H+0 HETATM 155 H UNK 0 9.877 -0.185 -3.894 0.00 0.00 H+0 HETATM 156 H UNK 0 5.307 -2.888 -4.076 0.00 0.00 H+0 HETATM 157 H UNK 0 6.385 -1.293 -5.920 0.00 0.00 H+0 HETATM 158 H UNK 0 4.665 -1.405 -6.371 0.00 0.00 H+0 HETATM 159 H UNK 0 2.514 -3.020 -5.000 0.00 0.00 H+0 HETATM 160 H UNK 0 4.146 -3.791 -5.420 0.00 0.00 H+0 HETATM 161 H UNK 0 3.127 -3.070 -6.673 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 CONECT 3 2 4 7 85 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 86 CONECT 7 3 8 47 87 CONECT 8 7 9 88 89 CONECT 9 8 10 44 CONECT 10 9 11 90 CONECT 11 10 12 41 CONECT 12 11 13 91 CONECT 13 12 14 37 CONECT 14 13 15 CONECT 15 14 16 36 92 CONECT 16 15 17 93 94 CONECT 17 16 18 29 95 CONECT 18 17 19 CONECT 19 18 20 28 96 CONECT 20 19 21 97 98 CONECT 21 20 22 23 99 CONECT 22 21 100 CONECT 23 21 24 26 101 CONECT 24 23 25 CONECT 25 24 102 103 104 CONECT 26 23 27 28 105 CONECT 27 26 106 107 108 CONECT 28 26 19 CONECT 29 17 30 34 109 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 110 111 112 CONECT 33 31 CONECT 34 29 35 36 113 CONECT 35 34 114 115 116 CONECT 36 34 15 CONECT 37 13 38 39 CONECT 38 37 117 118 119 CONECT 39 37 40 41 CONECT 40 39 120 CONECT 41 39 42 11 CONECT 42 41 43 44 CONECT 43 42 121 CONECT 44 42 45 9 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 7 122 CONECT 48 47 49 CONECT 49 48 50 81 123 CONECT 50 49 51 124 125 CONECT 51 50 52 77 126 CONECT 52 51 53 CONECT 53 52 54 76 127 CONECT 54 53 55 128 129 CONECT 55 54 56 72 130 CONECT 56 55 57 CONECT 57 56 58 71 131 CONECT 58 57 59 132 133 CONECT 59 58 60 61 62 CONECT 60 59 134 135 136 CONECT 61 59 137 CONECT 62 59 63 69 138 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 139 CONECT 67 66 140 141 142 CONECT 68 66 143 144 145 CONECT 69 62 70 71 146 CONECT 70 69 147 148 149 CONECT 71 69 57 CONECT 72 55 73 74 150 CONECT 73 72 151 CONECT 74 72 75 76 152 CONECT 75 74 153 154 155 CONECT 76 74 53 CONECT 77 51 78 79 156 CONECT 78 77 157 CONECT 79 77 80 81 158 CONECT 80 79 159 160 161 CONECT 81 79 49 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 3 CONECT 86 6 CONECT 87 7 CONECT 88 8 CONECT 89 8 CONECT 90 10 CONECT 91 12 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 17 CONECT 96 19 CONECT 97 20 CONECT 98 20 CONECT 99 21 CONECT 100 22 CONECT 101 23 CONECT 102 25 CONECT 103 25 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 27 CONECT 108 27 CONECT 109 29 CONECT 110 32 CONECT 111 32 CONECT 112 32 CONECT 113 34 CONECT 114 35 CONECT 115 35 CONECT 116 35 CONECT 117 38 CONECT 118 38 CONECT 119 38 CONECT 120 40 CONECT 121 43 CONECT 122 47 CONECT 123 49 CONECT 124 50 CONECT 125 50 CONECT 126 51 CONECT 127 53 CONECT 128 54 CONECT 129 54 CONECT 130 55 CONECT 131 57 CONECT 132 58 CONECT 133 58 CONECT 134 60 CONECT 135 60 CONECT 136 60 CONECT 137 61 CONECT 138 62 CONECT 139 66 CONECT 140 67 CONECT 141 67 CONECT 142 67 CONECT 143 68 CONECT 144 68 CONECT 145 68 CONECT 146 69 CONECT 147 70 CONECT 148 70 CONECT 149 70 CONECT 150 72 CONECT 151 73 CONECT 152 74 CONECT 153 75 CONECT 154 75 CONECT 155 75 CONECT 156 77 CONECT 157 78 CONECT 158 79 CONECT 159 80 CONECT 160 80 CONECT 161 80 MASTER 0 0 0 0 0 0 0 0 161 0 336 0 END SMILES for NP0010225 (Chromomycin SA2)[H]OC(=O)[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])C2=C([H])C3=C([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])=C(C(O[H])=C3C(O[H])=C2C(=O)[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C2([H])[H])C1([H])[H])C([H])([H])[H] INCHI for NP0010225 (Chromomycin SA2)InChI=1S/C56H80O25/c1-21(2)55(66)81-53-27(8)74-41(20-56(53,10)67)78-35-17-38(70-23(4)46(35)61)77-34-18-40(71-24(5)45(34)60)80-51-31(52(69-12)54(64)65)14-29-13-30-15-33(22(3)44(59)42(30)47(62)43(29)48(51)63)76-39-19-36(50(26(7)73-39)75-28(9)57)79-37-16-32(58)49(68-11)25(6)72-37/h13,15,21,23-27,31-32,34-41,45-46,49-53,58-62,67H,14,16-20H2,1-12H3,(H,64,65)/t23-,24-,25-,26-,27+,31-,32-,34-,35-,36-,37-,38+,39+,40+,41+,45-,46-,49+,50+,51+,52+,53+,56+/m1/s1 3D Structure for NP0010225 (Chromomycin SA2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H80O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1153.2310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1152.49887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R,3S)-7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-3-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5S,6S)-4-hydroxy-4,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (S)-[(2R,3S)-7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-3-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5S,6S)-4-hydroxy-4,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl](methoxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]([C@@H]1CC2=C(C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@H]3C[C@@H](O[C@@H]4C[C@@H](O)[C@@H](OC)[C@@H](C)O4)[C@@H](OC(C)=O)[C@@H](C)O3)=CC1=C2)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H80O25/c1-21(2)55(66)81-53-27(8)74-41(20-56(53,10)67)78-35-17-38(70-23(4)46(35)61)77-34-18-40(71-24(5)45(34)60)80-51-31(52(69-12)54(64)65)14-29-13-30-15-33(22(3)44(59)42(30)47(62)43(29)48(51)63)76-39-19-36(50(26(7)73-39)75-28(9)57)79-37-16-32(58)49(68-11)25(6)72-37/h13,15,21,23-27,31-32,34-41,45-46,49-53,58-62,67H,14,16-20H2,1-12H3,(H,64,65)/t23-,24-,25-,26-,27+,31-,32-,34-,35-,36-,37-,38+,39+,40+,41+,45-,46-,49+,50+,51+,52+,53+,56+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | APJCERXOJXYNFX-FKAWAMMXSA-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 | NPA009297 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 32674868 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53379616 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
