Showing NP-Card for Esperamicin A1c (NP0023051)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:10:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:40:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023051 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Esperamicin A1c | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Esperamicin A1c is found in Actinomadura and Actinomadura verrucosospora. It was first documented in 1995 (PMID: 8557609). Based on a literature review very few articles have been published on N-[2-({[(2S,3R,4S,6S)-3-hydroxy-6-{[(13Z)-9-hydroxy-12-{[hydroxy(methoxy)methylidene]amino}-2-{[(2S,3S,4R,5R,6S)-4-hydroxy-5-({[(2R,4R,5R,6S)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]Trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl]oxy}carbonyl)-4,5-dimethoxyphenyl]-2-methoxyprop-2-enimidic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023051 (Esperamicin A1c)Mrv1652307042108133D 169175 0 0 0 0 999 V2000 12.8401 -1.0952 -3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1510 -1.8571 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3453 -2.2873 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3099 -2.0784 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9075 -2.4658 -3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6190 -3.5312 -2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9638 -2.1887 -4.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 -3.2702 -3.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3904 -4.5487 -3.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5494 -5.4725 -3.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 -6.8556 -3.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9815 -7.1196 -4.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4078 -5.1096 -2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -6.0151 -1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -5.8816 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -3.7886 -2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7459 -2.8082 -3.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2874 -1.4421 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -0.4904 -3.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -1.0879 -2.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 0.1059 -2.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1554 0.3127 -3.5179 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9972 -0.3587 -2.7452 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6145 0.4539 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 1.2699 -1.5863 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9371 2.4081 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 3.4921 -1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 2.0738 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 2.1945 1.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 1.9059 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.5669 3.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 2.0464 2.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 1.6952 4.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.7425 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 1.6954 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 2.5110 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 2.3886 -1.9006 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8087 3.7384 -3.0679 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 5.4489 -2.6332 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 6.8147 -1.4767 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 6.5334 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 0.5838 -1.0406 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4765 0.1969 -2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 -0.5866 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -1.5511 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -2.6775 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -2.3976 2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -1.0246 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 0.0121 2.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 1.3097 2.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1502 1.1521 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 1.8138 2.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9416 1.2889 1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 0.0824 1.5229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9798 -0.9497 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 -0.5894 2.8381 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8011 -1.3751 2.9949 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.9192 -2.4155 2.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0287 -2.3202 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1793 -3.2247 1.7804 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9506 -4.6375 1.3717 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0395 -5.4051 1.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7292 -4.6975 -0.1078 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1691 -4.2291 -1.0195 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.5240 -5.4090 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5798 -3.7425 -0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2673 -4.4356 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 -2.4925 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 0.3677 4.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4587 -0.0108 4.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 1.7675 3.5153 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4785 1.8977 2.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 3.0361 2.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0350 3.6382 1.2725 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4307 4.1417 0.7856 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2238 4.6287 -0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7619 3.7863 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 5.0030 1.8748 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8632 6.0185 1.6583 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.5388 7.1940 0.9706 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1461 7.2130 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 7.9837 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 4.0586 3.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5556 2.9049 2.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 -1.5098 -2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -0.9437 -0.9342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5201 -1.9463 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 0.1508 -1.2012 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2211 0.0237 -0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 -0.6039 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7993 -0.8020 -4.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0643 -1.0606 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3234 -2.3419 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3005 -2.8639 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9502 -1.4971 -4.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3338 -4.8619 -4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9227 -6.5130 -4.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9945 -7.2984 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6311 -8.1796 -4.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -6.3313 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 -6.4424 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -4.8095 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0702 -3.4481 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 0.9573 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -0.1229 -4.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 1.3840 -3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 -0.5916 -3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 1.6104 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 2.6609 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3624 2.4713 4.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 0.7568 3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 1.3214 4.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 3.4846 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 2.5997 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 1.4001 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 7.0437 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 5.4618 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 6.8655 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -0.5773 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -3.6666 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -3.1290 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 2.1601 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 2.9056 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 0.1963 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -1.9204 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -1.0466 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -0.5268 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -1.3584 2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 -1.7915 3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4388 -1.3013 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3495 -3.0525 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0714 -2.8652 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -5.0350 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7256 -6.2449 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3433 -5.7253 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1456 -6.4509 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1217 -5.2737 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1844 -5.1924 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 -3.6498 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4743 -5.3933 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 -3.9136 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 -4.8053 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 0.2349 4.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 -0.6835 5.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 2.5509 4.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 3.7871 3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 2.8479 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 4.4967 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0446 3.1862 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8406 3.6646 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4583 4.0607 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3366 2.7376 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 5.5245 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7898 5.6441 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4329 7.8917 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3855 8.2897 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0555 7.1549 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7883 6.6201 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4055 8.9802 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 7.4954 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7475 8.1027 2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9687 4.5906 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3667 3.8914 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -0.4735 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -2.6654 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 -1.4990 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 -2.5471 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 1.1221 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0324 0.0750 -1.0743 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 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 35 42 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 3 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 3 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 54 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 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 63 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 56 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 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 75 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 78 83 1 0 0 0 0 83 84 1 0 0 0 0 23 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 17 8 1 0 0 0 0 88 21 1 0 0 0 0 42 25 1 0 0 0 0 71 52 1 0 0 0 0 84 73 1 0 0 0 0 50 34 1 0 0 0 0 68 59 1 0 0 0 0 1 90 1 0 0 0 0 1 91 1 0 0 0 0 4 92 1 0 0 0 0 4 93 1 0 0 0 0 4 94 1 0 0 0 0 7 95 1 0 0 0 0 9 96 1 0 0 0 0 12 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 15100 1 0 0 0 0 15101 1 0 0 0 0 15102 1 0 0 0 0 16103 1 0 0 0 0 21104 1 1 0 0 0 22105 1 0 0 0 0 22106 1 0 0 0 0 23107 1 6 0 0 0 25108 1 6 0 0 0 29109 1 0 0 0 0 33110 1 0 0 0 0 33111 1 0 0 0 0 33112 1 0 0 0 0 36113 1 0 0 0 0 37114 1 0 0 0 0 37115 1 0 0 0 0 41116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 43119 1 0 0 0 0 46120 1 0 0 0 0 47121 1 0 0 0 0 50122 1 1 0 0 0 52123 1 6 0 0 0 54124 1 6 0 0 0 55125 1 0 0 0 0 55126 1 0 0 0 0 55127 1 0 0 0 0 56128 1 6 0 0 0 57129 1 0 0 0 0 59130 1 6 0 0 0 60131 1 0 0 0 0 60132 1 0 0 0 0 61133 1 1 0 0 0 62134 1 0 0 0 0 63135 1 6 0 0 0 65136 1 0 0 0 0 65137 1 0 0 0 0 65138 1 0 0 0 0 66139 1 6 0 0 0 67140 1 0 0 0 0 67141 1 0 0 0 0 67142 1 0 0 0 0 69143 1 1 0 0 0 70144 1 0 0 0 0 71145 1 1 0 0 0 73146 1 1 0 0 0 74147 1 0 0 0 0 74148 1 0 0 0 0 75149 1 6 0 0 0 77150 1 0 0 0 0 77151 1 0 0 0 0 77152 1 0 0 0 0 78153 1 1 0 0 0 79154 1 0 0 0 0 80155 1 6 0 0 0 81156 1 0 0 0 0 81157 1 0 0 0 0 81158 1 0 0 0 0 82159 1 0 0 0 0 82160 1 0 0 0 0 82161 1 0 0 0 0 83162 1 0 0 0 0 83163 1 0 0 0 0 86164 1 1 0 0 0 87165 1 0 0 0 0 87166 1 0 0 0 0 87167 1 0 0 0 0 88168 1 6 0 0 0 89169 1 0 0 0 0 M END 3D MOL for NP0023051 (Esperamicin A1c)RDKit 3D 169175 0 0 0 0 0 0 0 0999 V2000 12.8401 -1.0952 -3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1510 -1.8571 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3453 -2.2873 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3099 -2.0784 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9075 -2.4658 -3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6190 -3.5312 -2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9638 -2.1887 -4.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 -3.2702 -3.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3904 -4.5487 -3.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5494 -5.4725 -3.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 -6.8556 -3.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9815 -7.1196 -4.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4078 -5.1096 -2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -6.0151 -1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -5.8816 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -3.7886 -2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7459 -2.8082 -3.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2874 -1.4421 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -0.4904 -3.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -1.0879 -2.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 0.1059 -2.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1554 0.3127 -3.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.3587 -2.7452 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6145 0.4539 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 1.2699 -1.5863 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9371 2.4081 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 3.4921 -1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 2.0738 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 2.1945 1.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 1.9059 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.5669 3.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 2.0464 2.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 1.6952 4.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.7425 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 1.6954 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 2.5110 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 2.3886 -1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 3.7384 -3.0679 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 5.4489 -2.6332 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 6.8147 -1.4767 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 6.5334 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 0.5838 -1.0406 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4765 0.1969 -2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 -0.5866 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -1.5511 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -2.6775 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -2.3976 2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -1.0246 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 0.0121 2.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 1.3097 2.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1502 1.1521 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 1.8138 2.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9416 1.2889 1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 0.0824 1.5229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9798 -0.9497 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 -0.5894 2.8381 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8011 -1.3751 2.9949 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 -2.4155 2.1856 O 0 0 0 0 0 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0 61 62 1 0 61 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 66 67 1 0 66 68 1 0 56 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 75 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 78 83 1 0 83 84 1 0 23 85 1 0 85 86 1 0 86 87 1 0 86 88 1 0 88 89 1 0 17 8 1 0 88 21 1 0 42 25 1 0 71 52 1 0 84 73 1 0 50 34 1 0 68 59 1 0 1 90 1 0 1 91 1 0 4 92 1 0 4 93 1 0 4 94 1 0 7 95 1 0 9 96 1 0 12 97 1 0 12 98 1 0 12 99 1 0 15100 1 0 15101 1 0 15102 1 0 16103 1 0 21104 1 1 22105 1 0 22106 1 0 23107 1 6 25108 1 6 29109 1 0 33110 1 0 33111 1 0 33112 1 0 36113 1 0 37114 1 0 37115 1 0 41116 1 0 41117 1 0 41118 1 0 43119 1 0 46120 1 0 47121 1 0 50122 1 1 52123 1 6 54124 1 6 55125 1 0 55126 1 0 55127 1 0 56128 1 6 57129 1 0 59130 1 6 60131 1 0 60132 1 0 61133 1 1 62134 1 0 63135 1 6 65136 1 0 65137 1 0 65138 1 0 66139 1 6 67140 1 0 67141 1 0 67142 1 0 69143 1 1 70144 1 0 71145 1 1 73146 1 1 74147 1 0 74148 1 0 75149 1 6 77150 1 0 77151 1 0 77152 1 0 78153 1 1 79154 1 0 80155 1 6 81156 1 0 81157 1 0 81158 1 0 82159 1 0 82160 1 0 82161 1 0 83162 1 0 83163 1 0 86164 1 1 87165 1 0 87166 1 0 87167 1 0 88168 1 6 89169 1 0 M END 3D SDF for NP0023051 (Esperamicin A1c)Mrv1652307042108133D 169175 0 0 0 0 999 V2000 12.8401 -1.0952 -3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1510 -1.8571 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3453 -2.2873 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3099 -2.0784 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9075 -2.4658 -3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6190 -3.5312 -2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9638 -2.1887 -4.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 -3.2702 -3.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3904 -4.5487 -3.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5494 -5.4725 -3.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 -6.8556 -3.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9815 -7.1196 -4.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4078 -5.1096 -2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -6.0151 -1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -5.8816 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -3.7886 -2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7459 -2.8082 -3.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2874 -1.4421 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -0.4904 -3.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -1.0879 -2.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 0.1059 -2.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1554 0.3127 -3.5179 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9972 -0.3587 -2.7452 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6145 0.4539 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 1.2699 -1.5863 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9371 2.4081 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 3.4921 -1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 2.0738 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 2.1945 1.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 1.9059 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.5669 3.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 2.0464 2.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 1.6952 4.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.7425 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 1.6954 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 2.5110 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 2.3886 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C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8632 6.0185 1.6583 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.5388 7.1940 0.9706 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1461 7.2130 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 7.9837 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 4.0586 3.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5556 2.9049 2.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 -1.5098 -2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -0.9437 -0.9342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5201 -1.9463 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 0.1508 -1.2012 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2211 0.0237 -0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 -0.6039 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7993 -0.8020 -4.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0643 -1.0606 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3234 -2.3419 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3005 -2.8639 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9502 -1.4971 -4.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3338 -4.8619 -4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9227 -6.5130 -4.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9945 -7.2984 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6311 -8.1796 -4.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -6.3313 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 -6.4424 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -4.8095 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0702 -3.4481 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 0.9573 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -0.1229 -4.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 1.3840 -3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 -0.5916 -3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 1.6104 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 2.6609 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3624 2.4713 4.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 0.7568 3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 1.3214 4.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 3.4846 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 2.5997 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 1.4001 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 7.0437 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 5.4618 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 6.8655 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -0.5773 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -3.6666 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -3.1290 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 2.1601 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 2.9056 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 0.1963 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -1.9204 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -1.0466 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -0.5268 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -1.3584 2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 -1.7915 3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4388 -1.3013 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3495 -3.0525 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0714 -2.8652 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -5.0350 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7256 -6.2449 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3433 -5.7253 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1456 -6.4509 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1217 -5.2737 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1844 -5.1924 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 -3.6498 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4743 -5.3933 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 -3.9136 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 -4.8053 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 0.2349 4.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 -0.6835 5.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 2.5509 4.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 3.7871 3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 2.8479 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 4.4967 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0446 3.1862 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8406 3.6646 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4583 4.0607 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3366 2.7376 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 5.5245 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7898 5.6441 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4329 7.8917 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3855 8.2897 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0555 7.1549 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7883 6.6201 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4055 8.9802 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 7.4954 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7475 8.1027 2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9687 4.5906 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3667 3.8914 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -0.4735 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -2.6654 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 -1.4990 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 -2.5471 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 1.1221 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0324 0.0750 -1.0743 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 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 35 42 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 3 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 3 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 54 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 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 63 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 56 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 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 75 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 78 83 1 0 0 0 0 83 84 1 0 0 0 0 23 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 17 8 1 0 0 0 0 88 21 1 0 0 0 0 42 25 1 0 0 0 0 71 52 1 0 0 0 0 84 73 1 0 0 0 0 50 34 1 0 0 0 0 68 59 1 0 0 0 0 1 90 1 0 0 0 0 1 91 1 0 0 0 0 4 92 1 0 0 0 0 4 93 1 0 0 0 0 4 94 1 0 0 0 0 7 95 1 0 0 0 0 9 96 1 0 0 0 0 12 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 15100 1 0 0 0 0 15101 1 0 0 0 0 15102 1 0 0 0 0 16103 1 0 0 0 0 21104 1 1 0 0 0 22105 1 0 0 0 0 22106 1 0 0 0 0 23107 1 6 0 0 0 25108 1 6 0 0 0 29109 1 0 0 0 0 33110 1 0 0 0 0 33111 1 0 0 0 0 33112 1 0 0 0 0 36113 1 0 0 0 0 37114 1 0 0 0 0 37115 1 0 0 0 0 41116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 43119 1 0 0 0 0 46120 1 0 0 0 0 47121 1 0 0 0 0 50122 1 1 0 0 0 52123 1 6 0 0 0 54124 1 6 0 0 0 55125 1 0 0 0 0 55126 1 0 0 0 0 55127 1 0 0 0 0 56128 1 6 0 0 0 57129 1 0 0 0 0 59130 1 6 0 0 0 60131 1 0 0 0 0 60132 1 0 0 0 0 61133 1 1 0 0 0 62134 1 0 0 0 0 63135 1 6 0 0 0 65136 1 0 0 0 0 65137 1 0 0 0 0 65138 1 0 0 0 0 66139 1 6 0 0 0 67140 1 0 0 0 0 67141 1 0 0 0 0 67142 1 0 0 0 0 69143 1 1 0 0 0 70144 1 0 0 0 0 71145 1 1 0 0 0 73146 1 1 0 0 0 74147 1 0 0 0 0 74148 1 0 0 0 0 75149 1 6 0 0 0 77150 1 0 0 0 0 77151 1 0 0 0 0 77152 1 0 0 0 0 78153 1 1 0 0 0 79154 1 0 0 0 0 80155 1 6 0 0 0 81156 1 0 0 0 0 81157 1 0 0 0 0 81158 1 0 0 0 0 82159 1 0 0 0 0 82160 1 0 0 0 0 82161 1 0 0 0 0 83162 1 0 0 0 0 83163 1 0 0 0 0 86164 1 1 0 0 0 87165 1 0 0 0 0 87166 1 0 0 0 0 87167 1 0 0 0 0 88168 1 6 0 0 0 89169 1 0 0 0 0 M END > <DATABASE_ID> NP0023051 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@@]([H])(ON([H])[C@@]2([H])[C@@]([H])(O[C@]([H])(O[C@@]3([H])C#C\C([H])=C([H])/C#C[C@@]4(O[H])\C(=C(\[H])C([H])([H])SSSC([H])([H])[H])C3=C(N([H])C(=O)OC([H])([H])[H])C(=O)[C@@]4([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C4N([H])C(=O)C(OC([H])([H])[H])=C([H])[H])C3([H])[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]2([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]1([H])SC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19-/t29-,30-,31-,36-,37+,38-,39-,42-,43-,44-,45+,47-,49+,50+,52-,53-,54+,57+,59+/m0/s1 > <INCHI_KEY> LJQQFQHBKUKHIS-ALPNVQRDSA-N > <FORMULA> C59H80N4O22S4 > <MOLECULAR_WEIGHT> 1325.54 > <EXACT_MASS> 1324.414704928 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 169 > <JCHEM_AVERAGE_POLARIZABILITY> 134.89870388768819 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13Z)-9-hydroxy-2-{[(2S,3S,4R,5R,6S)-4-hydroxy-5-({[(2R,4R,5R,6S)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate > <ALOGPS_LOGP> 2.88 > <JCHEM_LOGP> 5.339265698333337 > <ALOGPS_LOGS> -4.74 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 11.416627675118905 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.941142919208112 > <JCHEM_PKA_STRONGEST_BASIC> 9.333039503548028 > <JCHEM_POLAR_SURFACE_AREA> 326.54 > <JCHEM_REFRACTIVITY> 342.57669999999985 > <JCHEM_ROTATABLE_BOND_COUNT> 27 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.42e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13Z)-9-hydroxy-2-{[(2S,3S,4R,5R,6S)-4-hydroxy-5-({[(2R,4R,5R,6S)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(isopropylamino)-4-methoxyoxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023051 (Esperamicin A1c)RDKit 3D 169175 0 0 0 0 0 0 0 0999 V2000 12.8401 -1.0952 -3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1510 -1.8571 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3453 -2.2873 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3099 -2.0784 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9075 -2.4658 -3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6190 -3.5312 -2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9638 -2.1887 -4.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 -3.2702 -3.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3904 -4.5487 -3.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5494 -5.4725 -3.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 -6.8556 -3.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9815 -7.1196 -4.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4078 -5.1096 -2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -6.0151 -1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -5.8816 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -3.7886 -2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7459 -2.8082 -3.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2874 -1.4421 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -0.4904 -3.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -1.0879 -2.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 0.1059 -2.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1554 0.3127 -3.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.3587 -2.7452 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6145 0.4539 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 1.2699 -1.5863 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9371 2.4081 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 3.4921 -1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 2.0738 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 2.1945 1.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 1.9059 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.5669 3.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 2.0464 2.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 1.6952 4.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.7425 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 1.6954 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 2.5110 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 2.3886 -1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 3.7384 -3.0679 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 5.4489 -2.6332 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 6.8147 -1.4767 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 6.5334 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 0.5838 -1.0406 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4765 0.1969 -2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 -0.5866 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -1.5511 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -2.6775 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -2.3976 2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -1.0246 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 0.0121 2.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 1.3097 2.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1502 1.1521 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 1.8138 2.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9416 1.2889 1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 0.0824 1.5229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9798 -0.9497 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 -0.5894 2.8381 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8011 -1.3751 2.9949 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 -2.4155 2.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0287 -2.3202 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1793 -3.2247 1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9506 -4.6375 1.3717 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0395 -5.4051 1.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7292 -4.6975 -0.1078 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1691 -4.2291 -1.0195 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.5240 -5.4090 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5798 -3.7425 -0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2673 -4.4356 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 -2.4925 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 0.3677 4.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4587 -0.0108 4.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 1.7675 3.5153 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4785 1.8977 2.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 3.0361 2.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0350 3.6382 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4307 4.1417 0.7856 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2238 4.6287 -0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7619 3.7863 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 5.0030 1.8748 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8632 6.0185 1.6583 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 7.1940 0.9706 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1461 7.2130 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 7.9837 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 4.0586 3.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5556 2.9049 2.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 -1.5098 -2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -0.9437 -0.9342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5201 -1.9463 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 0.1508 -1.2012 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2211 0.0237 -0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 -0.6039 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7993 -0.8020 -4.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0643 -1.0606 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1 0 46120 1 0 47121 1 0 50122 1 1 52123 1 6 54124 1 6 55125 1 0 55126 1 0 55127 1 0 56128 1 6 57129 1 0 59130 1 6 60131 1 0 60132 1 0 61133 1 1 62134 1 0 63135 1 6 65136 1 0 65137 1 0 65138 1 0 66139 1 6 67140 1 0 67141 1 0 67142 1 0 69143 1 1 70144 1 0 71145 1 1 73146 1 1 74147 1 0 74148 1 0 75149 1 6 77150 1 0 77151 1 0 77152 1 0 78153 1 1 79154 1 0 80155 1 6 81156 1 0 81157 1 0 81158 1 0 82159 1 0 82160 1 0 82161 1 0 83162 1 0 83163 1 0 86164 1 1 87165 1 0 87166 1 0 87167 1 0 88168 1 6 89169 1 0 M END PDB for NP0023051 (Esperamicin A1c)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 12.840 -1.095 -3.167 0.00 0.00 C+0 HETATM 2 C UNK 0 12.151 -1.857 -2.494 0.00 0.00 C+0 HETATM 3 O UNK 0 12.345 -2.287 -1.131 0.00 0.00 O+0 HETATM 4 C UNK 0 11.310 -2.078 -0.168 0.00 0.00 C+0 HETATM 5 C UNK 0 10.908 -2.466 -3.005 0.00 0.00 C+0 HETATM 6 O UNK 0 10.619 -3.531 -2.247 0.00 0.00 O+0 HETATM 7 N UNK 0 9.964 -2.189 -4.024 0.00 0.00 N+0 HETATM 8 C UNK 0 8.893 -3.270 -3.832 0.00 0.00 C+0 HETATM 9 C UNK 0 9.390 -4.549 -3.809 0.00 0.00 C+0 HETATM 10 C UNK 0 8.549 -5.473 -3.119 0.00 0.00 C+0 HETATM 11 O UNK 0 9.046 -6.856 -3.108 0.00 0.00 O+0 HETATM 12 C UNK 0 9.982 -7.120 -4.099 0.00 0.00 C+0 HETATM 13 C UNK 0 7.408 -5.110 -2.566 0.00 0.00 C+0 HETATM 14 O UNK 0 6.641 -6.015 -1.897 0.00 0.00 O+0 HETATM 15 C UNK 0 5.496 -5.882 -1.198 0.00 0.00 C+0 HETATM 16 C UNK 0 6.966 -3.789 -2.648 0.00 0.00 C+0 HETATM 17 C UNK 0 7.746 -2.808 -3.326 0.00 0.00 C+0 HETATM 18 C UNK 0 7.287 -1.442 -3.393 0.00 0.00 C+0 HETATM 19 O UNK 0 7.951 -0.490 -3.920 0.00 0.00 O+0 HETATM 20 O UNK 0 6.068 -1.088 -2.876 0.00 0.00 O+0 HETATM 21 C UNK 0 5.426 0.106 -2.719 0.00 0.00 C+0 HETATM 22 C UNK 0 4.155 0.313 -3.518 0.00 0.00 C+0 HETATM 23 C UNK 0 2.997 -0.359 -2.745 0.00 0.00 C+0 HETATM 24 O UNK 0 2.615 0.454 -1.766 0.00 0.00 O+0 HETATM 25 C UNK 0 1.611 1.270 -1.586 0.00 0.00 C+0 HETATM 26 C UNK 0 1.937 2.408 -0.680 0.00 0.00 C+0 HETATM 27 O UNK 0 2.320 3.492 -1.054 0.00 0.00 O+0 HETATM 28 C UNK 0 1.736 2.074 0.889 0.00 0.00 C+0 HETATM 29 N UNK 0 3.019 2.195 1.488 0.00 0.00 N+0 HETATM 30 C UNK 0 3.465 1.906 2.775 0.00 0.00 C+0 HETATM 31 O UNK 0 3.112 1.567 3.840 0.00 0.00 O+0 HETATM 32 O UNK 0 4.989 2.046 2.838 0.00 0.00 O+0 HETATM 33 C UNK 0 5.644 1.695 4.025 0.00 0.00 C+0 HETATM 34 C UNK 0 0.584 1.742 1.053 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.246 1.695 -0.186 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.146 2.511 -0.661 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.924 2.389 -1.901 0.00 0.00 C+0 HETATM 38 S UNK 0 -1.809 3.738 -3.068 0.00 0.00 S+0 HETATM 39 S UNK 0 -2.887 5.449 -2.633 0.00 0.00 S+0 HETATM 40 S UNK 0 -1.787 6.815 -1.477 0.00 0.00 S+0 HETATM 41 C UNK 0 -2.122 6.533 0.279 0.00 0.00 C+0 HETATM 42 C UNK 0 0.279 0.584 -1.041 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.477 0.197 -2.117 0.00 0.00 O+0 HETATM 44 C UNK 0 0.573 -0.587 -0.314 0.00 0.00 C+0 HETATM 45 C UNK 0 0.746 -1.551 0.314 0.00 0.00 C+0 HETATM 46 C UNK 0 0.952 -2.678 1.133 0.00 0.00 C+0 HETATM 47 C UNK 0 1.206 -2.398 2.489 0.00 0.00 C+0 HETATM 48 C UNK 0 0.952 -1.025 2.684 0.00 0.00 C+0 HETATM 49 C UNK 0 0.668 0.012 2.685 0.00 0.00 C+0 HETATM 50 C UNK 0 0.180 1.310 2.513 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.150 1.152 2.494 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.205 1.814 2.473 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.942 1.289 1.329 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.516 0.082 1.523 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.980 -0.950 0.490 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.564 -0.589 2.838 0.00 0.00 C+0 HETATM 57 N UNK 0 -4.801 -1.375 2.995 0.00 0.00 N+0 HETATM 58 O UNK 0 -4.919 -2.416 2.186 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.029 -2.320 1.350 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.179 -3.225 1.780 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.951 -4.638 1.372 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.040 -5.405 1.796 0.00 0.00 O+0 HETATM 63 C UNK 0 -6.729 -4.697 -0.108 0.00 0.00 C+0 HETATM 64 S UNK 0 -8.169 -4.229 -1.020 0.00 0.00 S+0 HETATM 65 C UNK 0 -9.524 -5.409 -0.971 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.580 -3.743 -0.453 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.267 -4.436 -0.293 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.723 -2.493 0.031 0.00 0.00 O+0 HETATM 69 C UNK 0 -3.474 0.368 4.013 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.459 -0.011 4.866 0.00 0.00 O+0 HETATM 71 C UNK 0 -3.340 1.768 3.515 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.479 1.898 2.667 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.198 3.036 2.677 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.035 3.638 1.272 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.431 4.142 0.786 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.224 4.629 -0.460 0.00 0.00 O+0 HETATM 77 C UNK 0 -6.762 3.786 -1.417 0.00 0.00 C+0 HETATM 78 C UNK 0 -6.924 5.003 1.875 0.00 0.00 C+0 HETATM 79 N UNK 0 -7.863 6.019 1.658 0.00 0.00 N+0 HETATM 80 C UNK 0 -7.539 7.194 0.971 0.00 0.00 C+0 HETATM 81 C UNK 0 -7.146 7.213 -0.443 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.450 7.984 1.746 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.274 4.059 3.049 0.00 0.00 C+0 HETATM 84 O UNK 0 -6.556 2.905 2.967 0.00 0.00 O+0 HETATM 85 O UNK 0 3.610 -1.510 -2.148 0.00 0.00 O+0 HETATM 86 C UNK 0 4.085 -0.944 -0.934 0.00 0.00 C+0 HETATM 87 C UNK 0 4.520 -1.946 0.074 0.00 0.00 C+0 HETATM 88 C UNK 0 5.046 0.151 -1.201 0.00 0.00 C+0 HETATM 89 O UNK 0 6.221 0.024 -0.495 0.00 0.00 O+0 HETATM 90 H UNK 0 13.805 -0.604 -2.648 0.00 0.00 H+0 HETATM 91 H UNK 0 12.799 -0.802 -4.202 0.00 0.00 H+0 HETATM 92 H UNK 0 11.064 -1.061 0.090 0.00 0.00 H+0 HETATM 93 H UNK 0 10.323 -2.342 -0.775 0.00 0.00 H+0 HETATM 94 H UNK 0 11.300 -2.864 0.595 0.00 0.00 H+0 HETATM 95 H UNK 0 9.950 -1.497 -4.703 0.00 0.00 H+0 HETATM 96 H UNK 0 10.334 -4.862 -4.216 0.00 0.00 H+0 HETATM 97 H UNK 0 9.923 -6.513 -4.997 0.00 0.00 H+0 HETATM 98 H UNK 0 10.995 -7.298 -3.697 0.00 0.00 H+0 HETATM 99 H UNK 0 9.631 -8.180 -4.485 0.00 0.00 H+0 HETATM 100 H UNK 0 5.624 -6.331 -0.128 0.00 0.00 H+0 HETATM 101 H UNK 0 4.657 -6.442 -1.608 0.00 0.00 H+0 HETATM 102 H UNK 0 5.274 -4.809 -0.964 0.00 0.00 H+0 HETATM 103 H UNK 0 6.070 -3.448 -2.208 0.00 0.00 H+0 HETATM 104 H UNK 0 6.048 0.957 -2.933 0.00 0.00 H+0 HETATM 105 H UNK 0 4.246 -0.123 -4.483 0.00 0.00 H+0 HETATM 106 H UNK 0 3.872 1.384 -3.617 0.00 0.00 H+0 HETATM 107 H UNK 0 2.260 -0.592 -3.452 0.00 0.00 H+0 HETATM 108 H UNK 0 1.235 1.610 -2.571 0.00 0.00 H+0 HETATM 109 H UNK 0 3.778 2.661 0.878 0.00 0.00 H+0 HETATM 110 H UNK 0 6.362 2.471 4.402 0.00 0.00 H+0 HETATM 111 H UNK 0 6.257 0.757 3.761 0.00 0.00 H+0 HETATM 112 H UNK 0 4.971 1.321 4.808 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.388 3.485 -0.104 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.072 2.600 -1.522 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.129 1.400 -2.313 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.096 7.044 0.556 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.351 5.462 0.437 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.307 6.865 0.955 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.994 -0.577 -1.914 0.00 0.00 H+0 HETATM 120 H UNK 0 0.931 -3.667 0.838 0.00 0.00 H+0 HETATM 121 H UNK 0 1.507 -3.129 3.163 0.00 0.00 H+0 HETATM 122 H UNK 0 0.565 2.160 3.020 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.054 2.906 2.238 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.601 0.196 1.195 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.845 -1.920 0.998 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.617 -1.047 -0.377 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.019 -0.527 0.128 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.750 -1.358 2.990 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.826 -1.792 3.973 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.439 -1.301 1.497 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.349 -3.053 2.837 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.071 -2.865 1.187 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.049 -5.035 1.919 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.726 -6.245 2.232 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.343 -5.725 -0.399 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.146 -6.451 -1.011 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.122 -5.274 -0.047 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.184 -5.192 -1.840 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.696 -3.650 -1.599 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.474 -5.393 0.290 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.488 -3.914 0.234 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.844 -4.805 -1.275 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.446 0.235 4.600 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.793 -0.684 5.530 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.318 2.551 4.189 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.780 3.787 3.381 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.819 2.848 0.556 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.388 4.497 1.230 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.045 3.186 0.794 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.841 3.665 -1.371 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.458 4.061 -2.445 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.337 2.738 -1.250 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.933 5.524 2.258 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.790 5.644 1.319 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.433 7.892 1.062 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.386 8.290 -0.811 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.056 7.155 -0.661 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.788 6.620 -1.095 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.406 8.980 1.292 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.454 7.495 1.617 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.747 8.103 2.795 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.969 4.591 3.958 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.367 3.891 2.992 0.00 0.00 H+0 HETATM 164 H UNK 0 3.163 -0.474 -0.479 0.00 0.00 H+0 HETATM 165 H UNK 0 3.635 -2.665 0.161 0.00 0.00 H+0 HETATM 166 H UNK 0 4.533 -1.499 1.123 0.00 0.00 H+0 HETATM 167 H UNK 0 5.378 -2.547 -0.185 0.00 0.00 H+0 HETATM 168 H UNK 0 4.617 1.122 -0.978 0.00 0.00 H+0 HETATM 169 H UNK 0 7.032 0.075 -1.074 0.00 0.00 H+0 CONECT 1 2 90 91 CONECT 2 1 3 5 CONECT 3 2 4 CONECT 4 3 92 93 94 CONECT 5 2 6 7 CONECT 6 5 CONECT 7 5 8 95 CONECT 8 7 9 17 CONECT 9 8 10 96 CONECT 10 9 11 13 CONECT 11 10 12 CONECT 12 11 97 98 99 CONECT 13 10 14 16 CONECT 14 13 15 CONECT 15 14 100 101 102 CONECT 16 13 17 103 CONECT 17 16 18 8 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 88 104 CONECT 22 21 23 105 106 CONECT 23 22 24 85 107 CONECT 24 23 25 CONECT 25 24 26 42 108 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 CONECT 29 28 30 109 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 110 111 112 CONECT 34 28 35 50 CONECT 35 34 36 42 CONECT 36 35 37 113 CONECT 37 36 38 114 115 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 116 117 118 CONECT 42 35 43 44 25 CONECT 43 42 119 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 47 120 CONECT 47 46 48 121 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 34 122 CONECT 51 50 52 CONECT 52 51 53 71 123 CONECT 53 52 54 CONECT 54 53 55 56 124 CONECT 55 54 125 126 127 CONECT 56 54 57 69 128 CONECT 57 56 58 129 CONECT 58 57 59 CONECT 59 58 60 68 130 CONECT 60 59 61 131 132 CONECT 61 60 62 63 133 CONECT 62 61 134 CONECT 63 61 64 66 135 CONECT 64 63 65 CONECT 65 64 136 137 138 CONECT 66 63 67 68 139 CONECT 67 66 140 141 142 CONECT 68 66 59 CONECT 69 56 70 71 143 CONECT 70 69 144 CONECT 71 69 72 52 145 CONECT 72 71 73 CONECT 73 72 74 84 146 CONECT 74 73 75 147 148 CONECT 75 74 76 78 149 CONECT 76 75 77 CONECT 77 76 150 151 152 CONECT 78 75 79 83 153 CONECT 79 78 80 154 CONECT 80 79 81 82 155 CONECT 81 80 156 157 158 CONECT 82 80 159 160 161 CONECT 83 78 84 162 163 CONECT 84 83 73 CONECT 85 23 86 CONECT 86 85 87 88 164 CONECT 87 86 165 166 167 CONECT 88 86 89 21 168 CONECT 89 88 169 CONECT 90 1 CONECT 91 1 CONECT 92 4 CONECT 93 4 CONECT 94 4 CONECT 95 7 CONECT 96 9 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 15 CONECT 101 15 CONECT 102 15 CONECT 103 16 CONECT 104 21 CONECT 105 22 CONECT 106 22 CONECT 107 23 CONECT 108 25 CONECT 109 29 CONECT 110 33 CONECT 111 33 CONECT 112 33 CONECT 113 36 CONECT 114 37 CONECT 115 37 CONECT 116 41 CONECT 117 41 CONECT 118 41 CONECT 119 43 CONECT 120 46 CONECT 121 47 CONECT 122 50 CONECT 123 52 CONECT 124 54 CONECT 125 55 CONECT 126 55 CONECT 127 55 CONECT 128 56 CONECT 129 57 CONECT 130 59 CONECT 131 60 CONECT 132 60 CONECT 133 61 CONECT 134 62 CONECT 135 63 CONECT 136 65 CONECT 137 65 CONECT 138 65 CONECT 139 66 CONECT 140 67 CONECT 141 67 CONECT 142 67 CONECT 143 69 CONECT 144 70 CONECT 145 71 CONECT 146 73 CONECT 147 74 CONECT 148 74 CONECT 149 75 CONECT 150 77 CONECT 151 77 CONECT 152 77 CONECT 153 78 CONECT 154 79 CONECT 155 80 CONECT 156 81 CONECT 157 81 CONECT 158 81 CONECT 159 82 CONECT 160 82 CONECT 161 82 CONECT 162 83 CONECT 163 83 CONECT 164 86 CONECT 165 87 CONECT 166 87 CONECT 167 87 CONECT 168 88 CONECT 169 89 MASTER 0 0 0 0 0 0 0 0 169 0 350 0 END SMILES for NP0023051 (Esperamicin A1c)[H]O[C@]1([H])C([H])([H])[C@@]([H])(ON([H])[C@@]2([H])[C@@]([H])(O[C@]([H])(O[C@@]3([H])C#C\C([H])=C([H])/C#C[C@@]4(O[H])\C(=C(\[H])C([H])([H])SSSC([H])([H])[H])C3=C(N([H])C(=O)OC([H])([H])[H])C(=O)[C@@]4([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C4N([H])C(=O)C(OC([H])([H])[H])=C([H])[H])C3([H])[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]2([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]1([H])SC([H])([H])[H] INCHI for NP0023051 (Esperamicin A1c)InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19-/t29-,30-,31-,36-,37+,38-,39-,42-,43-,44-,45+,47-,49+,50+,52-,53-,54+,57+,59+/m0/s1 3D Structure for NP0023051 (Esperamicin A1c) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C59H80N4O22S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1325.5400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1324.41470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13Z)-9-hydroxy-2-{[(2S,3S,4R,5R,6S)-4-hydroxy-5-({[(2R,4R,5R,6S)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13Z)-9-hydroxy-2-{[(2S,3S,4R,5R,6S)-4-hydroxy-5-({[(2R,4R,5R,6S)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(isopropylamino)-4-methoxyoxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1C[C@H](O[C@@H]2[C@@H](OC3C#C\C=C/C#CC4(O)C(O[C@H]5C[C@H](OC(=O)C6=CC(OC)=C(OC)C=C6NC(=O)C(=C)OC)[C@H](O)[C@H](C)O5)C(=O)C(NC(=O)OC)=C3\C4=C\CSSSC)O[C@@H](C)[C@H](NO[C@@H]3C[C@@H](O)[C@@H](SC)[C@H](C)O3)[C@H]2O)OC[C@@H]1NC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19-/t29-,30-,31-,36-,37+,38?,39-,42-,43-,44-,45+,47-,49+,50+,52-,53-,54?,57+,59?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LJQQFQHBKUKHIS-ALPNVQRDSA-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 | NPA020587 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588882 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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