Showing NP-Card for Niphimycin C (NP0017453)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:09:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:25:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017453 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Niphimycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Niphimycin C is found in Streptomyces sp. IMB7-145. Niphimycin C was first documented in 2018 (PMID: 29308897). Based on a literature review very few articles have been published on 3-oxo-3-{[(1R,3R,5S,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-3,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,20-trien-5-yl]oxy}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017453 (Niphimycin C)
Mrv1652307042107263D
183184 0 0 0 0 999 V2000
15.5125 3.3675 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0745 2.4085 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3675 1.3760 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9872 0.4620 -1.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0450 1.1712 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2994 0.0703 -0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9434 -0.0033 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1954 1.2812 0.0506 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8481 1.2211 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4500 0.1683 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0902 0.1571 1.9492 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2266 -0.9809 1.4691 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9062 -1.0774 0.0524 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1397 -0.1125 -0.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6825 1.3176 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 -0.1593 -0.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7460 -0.0657 0.3025 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8377 -1.1874 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 0.1776 -0.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8336 -0.7805 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 -2.0016 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 -2.3256 -1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -3.2122 -1.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4752 -3.5250 -2.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 -4.4324 -0.5484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5861 -5.2260 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -5.1738 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -6.3791 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0397 -6.7945 0.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9644 -7.8344 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 -7.4207 -0.0091 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3237 -8.3803 -1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 -6.3895 -0.3347 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2295 -6.0225 0.8920 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0173 -6.9094 1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6886 -5.9297 0.4889 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1726 -7.2267 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 -4.8440 -0.5726 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9623 -5.0363 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8523 -3.4675 0.0529 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0482 -2.6920 -0.4572 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3267 -3.0422 0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3731 -3.3692 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 -2.0279 1.3318 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7577 -2.6059 2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7657 -1.1204 1.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5052 -0.0115 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1489 -0.4681 -1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 0.7450 0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2078 1.8815 -0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3867 2.8074 0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5699 2.1211 -0.6457 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6796 2.9165 -0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7873 0.8102 0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7124 0.0772 -0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9249 2.5124 0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5029 3.6627 -0.5300 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1969 3.4767 -1.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8990 4.9651 0.0550 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7545 5.9094 0.3146 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4937 6.7461 -0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6552 8.1126 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0675 8.6179 0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3719 8.9656 -1.9802 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6299 10.3819 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 11.2414 -2.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0755 10.7326 -0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 5.2177 0.8258 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3281 5.4196 -0.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2640 6.7908 -0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0473 5.0699 0.6316 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0620 6.0639 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 3.6437 0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3274 3.1315 -0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 2.8314 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 2.6852 2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 2.7150 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 2.0771 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 0.7805 0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9804 -0.1431 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5292 3.7441 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2058 4.2323 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4130 2.9510 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8539 -0.5567 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5513 0.8266 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6946 1.8274 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2458 0.1072 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8381 -0.8719 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3371 -0.8326 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0635 -0.0911 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7065 2.1708 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0174 1.3876 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1647 2.0565 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0729 -0.7032 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3038 -0.0182 3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6005 1.1401 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4146 -1.1339 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8899 -1.9086 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9780 -1.2081 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5181 -2.1214 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4494 -0.4191 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4811 1.9179 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7022 1.2629 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0924 1.7759 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 0.6085 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4356 -1.1254 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 0.9059 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 -1.8299 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0382 -0.8529 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 -1.9749 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 1.1257 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 -3.0821 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 -3.1826 -3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 -3.0457 -2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 -4.6189 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -4.0673 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6828 -5.1077 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 -4.7511 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -7.0854 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -5.9507 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 -8.6082 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 -8.3936 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 -7.4522 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6358 -7.9436 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6692 -7.9368 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9674 -5.4712 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 -6.8084 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 -5.0084 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -7.7390 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 -5.6281 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1569 -7.5267 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3178 -7.1446 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 -8.0711 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8841 -4.8586 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7374 -5.2901 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9097 -2.9040 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 -3.6313 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7872 -1.6053 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1756 -2.8344 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0609 -4.0072 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3397 -2.8809 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6038 -4.4772 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0490 -3.1445 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6995 -1.3638 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7382 -2.7205 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7342 -1.6141 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8943 -0.5591 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5944 0.0436 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0535 1.6259 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2489 3.7672 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5727 2.9565 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2966 1.9911 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6549 3.6639 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0830 1.0131 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8331 0.3888 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9912 2.8795 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1414 1.7330 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4296 3.5769 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4448 4.3350 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4951 4.7818 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6031 5.5237 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 6.5993 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 8.6625 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 8.7669 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0674 10.7492 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 5.6374 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6769 4.1299 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 4.7944 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 7.2371 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2598 5.2037 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 6.3327 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 6.9474 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0116 5.5319 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 3.6854 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 3.2534 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 2.3597 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 2.5519 3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 3.2582 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7419 2.5192 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 0.9614 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7282 -0.2997 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0119 0.1794 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 -1.1286 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 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 1 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
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
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44 46 1 0 0 0 0
46 47 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
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65 66 2 0 0 0 0
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60 68 1 0 0 0 0
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69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 19 1 0 0 0 0
54 47 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
7 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 6 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
16105 1 0 0 0 0
16106 1 0 0 0 0
17107 1 1 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
19111 1 6 0 0 0
23112 1 1 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 1 0 0 0
26117 1 0 0 0 0
27118 1 0 0 0 0
28119 1 0 0 0 0
29120 1 1 0 0 0
30121 1 0 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
31124 1 1 0 0 0
32125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
34128 1 1 0 0 0
35129 1 0 0 0 0
36130 1 1 0 0 0
37131 1 0 0 0 0
37132 1 0 0 0 0
37133 1 0 0 0 0
38134 1 6 0 0 0
39135 1 0 0 0 0
40136 1 0 0 0 0
40137 1 0 0 0 0
41138 1 0 0 0 0
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42140 1 1 0 0 0
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57158 1 6 0 0 0
58159 1 0 0 0 0
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60162 1 1 0 0 0
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67165 1 0 0 0 0
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69168 1 6 0 0 0
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72172 1 0 0 0 0
72173 1 0 0 0 0
73174 1 6 0 0 0
74175 1 0 0 0 0
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77178 1 0 0 0 0
78179 1 0 0 0 0
79180 1 6 0 0 0
80181 1 0 0 0 0
80182 1 0 0 0 0
80183 1 0 0 0 0
M END
3D MOL for NP0017453 (Niphimycin C)
RDKit 3D
183184 0 0 0 0 0 0 0 0999 V2000
15.5125 3.3675 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0745 2.4085 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3675 1.3760 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9872 0.4620 -1.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0450 1.1712 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2994 0.0703 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9434 -0.0033 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1954 1.2812 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8481 1.2211 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4500 0.1683 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0902 0.1571 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 -0.9809 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9062 -1.0774 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 -0.1125 -0.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6825 1.3176 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 -0.1593 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 -0.0657 0.3025 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8377 -1.1874 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 13 1 0
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23 24 1 0
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54 47 1 0
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76177 1 0
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78179 1 0
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80181 1 0
80182 1 0
80183 1 0
M END
3D SDF for NP0017453 (Niphimycin C)
Mrv1652307042107263D
183184 0 0 0 0 999 V2000
15.5125 3.3675 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0745 2.4085 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3675 1.3760 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9872 0.4620 -1.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0450 1.1712 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2994 0.0703 -0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9434 -0.0033 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1954 1.2812 0.0506 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8481 1.2211 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4500 0.1683 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0902 0.1571 1.9492 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2266 -0.9809 1.4691 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9062 -1.0774 0.0524 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1397 -0.1125 -0.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6825 1.3176 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 -0.1593 -0.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7460 -0.0657 0.3025 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8377 -1.1874 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 0.1776 -0.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8336 -0.7805 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 -2.0016 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 -2.3256 -1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -3.2122 -1.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4752 -3.5250 -2.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 -4.4324 -0.5484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5861 -5.2260 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -5.1738 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -6.3791 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0397 -6.7945 0.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9644 -7.8344 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2295 -6.0225 0.8920 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.6073 -2.0279 1.3318 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.7657 -1.1204 1.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5052 -0.0115 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.0473 5.0699 0.6316 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0620 6.0639 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 3.6437 0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0270 2.6852 2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 2.7150 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 2.0771 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 0.7805 0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9804 -0.1431 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5292 3.7441 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2058 4.2323 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4130 2.9510 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8539 -0.5567 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5513 0.8266 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6946 1.8274 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2458 0.1072 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8381 -0.8719 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3371 -0.8326 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0635 -0.0911 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7065 2.1708 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0174 1.3876 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1647 2.0565 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0729 -0.7032 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3038 -0.0182 3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6005 1.1401 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4146 -1.1339 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8899 -1.9086 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9780 -1.2081 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5181 -2.1214 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4494 -0.4191 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4811 1.9179 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7022 1.2629 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0924 1.7759 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 0.6085 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4356 -1.1254 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 0.9059 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 -1.8299 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0382 -0.8529 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 -1.9749 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 1.1257 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 -3.0821 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 -3.1826 -3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 -3.0457 -2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 -4.6189 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -4.0673 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6828 -5.1077 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 -4.7511 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -7.0854 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -5.9507 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 -8.6082 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 -8.3936 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 -7.4522 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6358 -7.9436 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6692 -7.9368 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9674 -5.4712 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 -6.8084 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 -5.0084 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -7.7390 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 -5.6281 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1569 -7.5267 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3178 -7.1446 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 -8.0711 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8841 -4.8586 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7374 -5.2901 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9097 -2.9040 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 -3.6313 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7872 -1.6053 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1756 -2.8344 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0609 -4.0072 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3397 -2.8809 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6038 -4.4772 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0490 -3.1445 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6995 -1.3638 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7382 -2.7205 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7342 -1.6141 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8943 -0.5591 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5944 0.0436 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0535 1.6259 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2489 3.7672 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5727 2.9565 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2966 1.9911 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6549 3.6639 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0830 1.0131 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8331 0.3888 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9912 2.8795 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1414 1.7330 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4296 3.5769 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4448 4.3350 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4951 4.7818 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6031 5.5237 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 6.5993 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 8.6625 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 8.7669 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0674 10.7492 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 5.6374 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6769 4.1299 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 4.7944 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 7.2371 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2598 5.2037 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 6.3327 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 6.9474 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0116 5.5319 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 3.6854 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 3.2534 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 2.3597 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 2.5519 3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 3.2582 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7419 2.5192 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 0.9614 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7282 -0.2997 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0119 0.1794 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 -1.1286 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 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 1 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
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 6 0 0 0
47 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
52 54 1 0 0 0 0
54 55 1 0 0 0 0
50 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 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
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
60 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 19 1 0 0 0 0
54 47 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
7 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 6 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
16105 1 0 0 0 0
16106 1 0 0 0 0
17107 1 1 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
19111 1 6 0 0 0
23112 1 1 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 1 0 0 0
26117 1 0 0 0 0
27118 1 0 0 0 0
28119 1 0 0 0 0
29120 1 1 0 0 0
30121 1 0 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
31124 1 1 0 0 0
32125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
34128 1 1 0 0 0
35129 1 0 0 0 0
36130 1 1 0 0 0
37131 1 0 0 0 0
37132 1 0 0 0 0
37133 1 0 0 0 0
38134 1 6 0 0 0
39135 1 0 0 0 0
40136 1 0 0 0 0
40137 1 0 0 0 0
41138 1 0 0 0 0
41139 1 0 0 0 0
42140 1 1 0 0 0
43141 1 0 0 0 0
43142 1 0 0 0 0
43143 1 0 0 0 0
44144 1 1 0 0 0
45145 1 0 0 0 0
46146 1 0 0 0 0
46147 1 0 0 0 0
48148 1 0 0 0 0
50149 1 6 0 0 0
51150 1 0 0 0 0
51151 1 0 0 0 0
52152 1 6 0 0 0
53153 1 0 0 0 0
54154 1 1 0 0 0
55155 1 0 0 0 0
56156 1 0 0 0 0
56157 1 0 0 0 0
57158 1 6 0 0 0
58159 1 0 0 0 0
59160 1 0 0 0 0
59161 1 0 0 0 0
60162 1 1 0 0 0
64163 1 0 0 0 0
64164 1 0 0 0 0
67165 1 0 0 0 0
68166 1 0 0 0 0
68167 1 0 0 0 0
69168 1 6 0 0 0
70169 1 0 0 0 0
71170 1 1 0 0 0
72171 1 0 0 0 0
72172 1 0 0 0 0
72173 1 0 0 0 0
73174 1 6 0 0 0
74175 1 0 0 0 0
75176 1 0 0 0 0
76177 1 0 0 0 0
77178 1 0 0 0 0
78179 1 0 0 0 0
79180 1 6 0 0 0
80181 1 0 0 0 0
80182 1 0 0 0 0
80183 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017453
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C([H])/[C@@]([H])(O[H])[C@]([H])(C(=O)O[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N/C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)29-43(78-54(74)32-53(72)73)27-42(63)28-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15-,20-16-,24-21-/t34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,48+,49+,50-,51-,52+,55-,56+,59-/m0/s1
> <INCHI_KEY>
XUFXJNAQSHPBTO-JNNNKYIHSA-N
> <FORMULA>
C59H103N3O18
> <MOLECULAR_WEIGHT>
1142.476
> <EXACT_MASS>
1141.723663489
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
128.4959307602671
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-oxo-3-{[(1R,3R,5S,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-3,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,8E)-4-methyl-12-[(Z)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-5-yl]oxy}propanoic acid
> <ALOGPS_LOGP>
2.07
> <JCHEM_LOGP>
1.3708868303041009
> <ALOGPS_LOGS>
-4.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.91301354603161
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.474000830643696
> <JCHEM_PKA_STRONGEST_BASIC>
12.02696450219094
> <JCHEM_POLAR_SURFACE_AREA>
372.07
> <JCHEM_REFRACTIVITY>
305.6980999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(1R,3R,5S,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-3,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,8E)-4-methyl-12-[(Z)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-5-yl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017453 (Niphimycin C)
RDKit 3D
183184 0 0 0 0 0 0 0 0999 V2000
15.5125 3.3675 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0745 2.4085 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3675 1.3760 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9872 0.4620 -1.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0450 1.1712 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2994 0.0703 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9434 -0.0033 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1954 1.2812 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8481 1.2211 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4500 0.1683 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0902 0.1571 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 -0.9809 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9062 -1.0774 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 -0.1125 -0.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6825 1.3176 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 -0.1593 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 -0.0657 0.3025 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8377 -1.1874 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 0.1776 -0.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8336 -0.7805 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 -2.0016 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 -2.3256 -1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -3.2122 -1.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4752 -3.5250 -2.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 -4.4324 -0.5484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5861 -5.2260 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -5.1738 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -6.3791 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0397 -6.7945 0.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9644 -7.8344 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 -7.4207 -0.0091 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3237 -8.3803 -1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 -6.3895 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2295 -6.0225 0.8920 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0173 -6.9094 1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6886 -5.9297 0.4889 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1726 -7.2267 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 -4.8440 -0.5726 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9623 -5.0363 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8523 -3.4675 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0482 -2.6920 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3267 -3.0422 0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3731 -3.3692 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 -2.0279 1.3318 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7577 -2.6059 2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7657 -1.1204 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5052 -0.0115 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1489 -0.4681 -1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 0.7450 0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2078 1.8815 -0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3867 2.8074 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5699 2.1211 -0.6457 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6796 2.9165 -0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7873 0.8102 0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7124 0.0772 -0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9249 2.5124 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017453 (Niphimycin C)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 15.512 3.368 0.968 0.00 0.00 C+0 HETATM 2 N UNK 0 16.075 2.409 0.068 0.00 0.00 N+0 HETATM 3 C UNK 0 15.367 1.376 -0.268 0.00 0.00 C+0 HETATM 4 N UNK 0 15.987 0.462 -1.167 0.00 0.00 N+0 HETATM 5 N UNK 0 14.045 1.171 0.236 0.00 0.00 N+0 HETATM 6 C UNK 0 13.299 0.070 -0.291 0.00 0.00 C+0 HETATM 7 C UNK 0 11.943 -0.003 0.339 0.00 0.00 C+0 HETATM 8 C UNK 0 11.195 1.281 0.051 0.00 0.00 C+0 HETATM 9 C UNK 0 9.848 1.221 0.669 0.00 0.00 C+0 HETATM 10 C UNK 0 9.450 0.168 1.350 0.00 0.00 C+0 HETATM 11 C UNK 0 8.090 0.157 1.949 0.00 0.00 C+0 HETATM 12 C UNK 0 7.227 -0.981 1.469 0.00 0.00 C+0 HETATM 13 C UNK 0 6.906 -1.077 0.052 0.00 0.00 C+0 HETATM 14 C UNK 0 6.140 -0.113 -0.710 0.00 0.00 C+0 HETATM 15 C UNK 0 6.683 1.318 -0.759 0.00 0.00 C+0 HETATM 16 C UNK 0 4.683 -0.159 -0.825 0.00 0.00 C+0 HETATM 17 C UNK 0 3.746 -0.066 0.303 0.00 0.00 C+0 HETATM 18 C UNK 0 3.838 -1.187 1.267 0.00 0.00 C+0 HETATM 19 C UNK 0 2.348 0.178 -0.272 0.00 0.00 C+0 HETATM 20 O UNK 0 1.834 -0.781 -1.073 0.00 0.00 O+0 HETATM 21 C UNK 0 1.339 -2.002 -1.089 0.00 0.00 C+0 HETATM 22 O UNK 0 0.094 -2.326 -1.011 0.00 0.00 O+0 HETATM 23 C UNK 0 2.219 -3.212 -1.212 0.00 0.00 C+0 HETATM 24 C UNK 0 2.475 -3.525 -2.681 0.00 0.00 C+0 HETATM 25 C UNK 0 1.586 -4.432 -0.548 0.00 0.00 C+0 HETATM 26 O UNK 0 2.586 -5.226 -0.011 0.00 0.00 O+0 HETATM 27 C UNK 0 0.819 -5.174 -1.587 0.00 0.00 C+0 HETATM 28 C UNK 0 0.374 -6.379 -1.313 0.00 0.00 C+0 HETATM 29 C UNK 0 0.040 -6.795 0.078 0.00 0.00 C+0 HETATM 30 C UNK 0 0.964 -7.834 0.623 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.359 -7.421 -0.009 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.324 -8.380 -1.036 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.404 -6.389 -0.335 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.229 -6.022 0.892 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.017 -6.909 1.931 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.689 -5.930 0.489 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.173 -7.227 -0.086 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.779 -4.844 -0.573 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.962 -5.036 -1.291 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.852 -3.467 0.053 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.048 -2.692 -0.457 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.327 -3.042 0.320 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.373 -3.369 -0.673 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.607 -2.028 1.332 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.758 -2.606 2.618 0.00 0.00 O+0 HETATM 46 C UNK 0 -8.766 -1.120 1.132 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.505 -0.012 0.121 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.149 -0.468 -1.117 0.00 0.00 O+0 HETATM 49 O UNK 0 -7.448 0.745 0.625 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.208 1.882 -0.110 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.387 2.807 0.022 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.570 2.121 -0.646 0.00 0.00 C+0 HETATM 53 O UNK 0 -10.680 2.917 -0.482 0.00 0.00 O+0 HETATM 54 C UNK 0 -9.787 0.810 0.062 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.712 0.077 -0.647 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.925 2.512 0.377 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.503 3.663 -0.530 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.197 3.477 -1.731 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.899 4.965 0.055 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.755 5.909 0.315 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.494 6.746 -0.798 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.655 8.113 -0.791 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.067 8.618 0.308 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.372 8.966 -1.980 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.630 10.382 -1.676 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.447 11.241 -2.567 0.00 0.00 O+0 HETATM 67 O UNK 0 -5.075 10.733 -0.390 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.522 5.218 0.826 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.328 5.420 -0.109 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.264 6.791 -0.383 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.047 5.070 0.632 0.00 0.00 C+0 HETATM 72 C UNK 0 0.062 6.064 0.279 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.610 3.644 0.308 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.327 3.131 -0.779 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.875 2.831 1.527 0.00 0.00 C+0 HETATM 76 C UNK 0 0.027 2.685 2.482 0.00 0.00 C+0 HETATM 77 C UNK 0 1.449 2.715 2.213 0.00 0.00 C+0 HETATM 78 C UNK 0 1.914 2.077 1.155 0.00 0.00 C+0 HETATM 79 C UNK 0 1.369 0.781 0.677 0.00 0.00 C+0 HETATM 80 C UNK 0 0.980 -0.143 1.763 0.00 0.00 C+0 HETATM 81 H UNK 0 14.529 3.744 0.655 0.00 0.00 H+0 HETATM 82 H UNK 0 16.206 4.232 1.055 0.00 0.00 H+0 HETATM 83 H UNK 0 15.413 2.951 1.994 0.00 0.00 H+0 HETATM 84 H UNK 0 15.854 -0.557 -1.002 0.00 0.00 H+0 HETATM 85 H UNK 0 16.551 0.827 -1.957 0.00 0.00 H+0 HETATM 86 H UNK 0 13.695 1.827 0.954 0.00 0.00 H+0 HETATM 87 H UNK 0 13.246 0.107 -1.394 0.00 0.00 H+0 HETATM 88 H UNK 0 13.838 -0.872 -0.036 0.00 0.00 H+0 HETATM 89 H UNK 0 11.337 -0.833 -0.091 0.00 0.00 H+0 HETATM 90 H UNK 0 12.063 -0.091 1.428 0.00 0.00 H+0 HETATM 91 H UNK 0 11.707 2.171 0.465 0.00 0.00 H+0 HETATM 92 H UNK 0 11.017 1.388 -1.058 0.00 0.00 H+0 HETATM 93 H UNK 0 9.165 2.057 0.569 0.00 0.00 H+0 HETATM 94 H UNK 0 10.073 -0.703 1.497 0.00 0.00 H+0 HETATM 95 H UNK 0 8.304 -0.018 3.068 0.00 0.00 H+0 HETATM 96 H UNK 0 7.601 1.140 1.958 0.00 0.00 H+0 HETATM 97 H UNK 0 6.415 -1.134 2.213 0.00 0.00 H+0 HETATM 98 H UNK 0 7.890 -1.909 1.695 0.00 0.00 H+0 HETATM 99 H UNK 0 7.978 -1.208 -0.450 0.00 0.00 H+0 HETATM 100 H UNK 0 6.518 -2.121 -0.209 0.00 0.00 H+0 HETATM 101 H UNK 0 6.449 -0.419 -1.842 0.00 0.00 H+0 HETATM 102 H UNK 0 6.481 1.918 0.109 0.00 0.00 H+0 HETATM 103 H UNK 0 7.702 1.263 -1.143 0.00 0.00 H+0 HETATM 104 H UNK 0 6.092 1.776 -1.626 0.00 0.00 H+0 HETATM 105 H UNK 0 4.304 0.609 -1.601 0.00 0.00 H+0 HETATM 106 H UNK 0 4.436 -1.125 -1.381 0.00 0.00 H+0 HETATM 107 H UNK 0 3.915 0.906 0.900 0.00 0.00 H+0 HETATM 108 H UNK 0 2.896 -1.830 1.273 0.00 0.00 H+0 HETATM 109 H UNK 0 4.038 -0.853 2.303 0.00 0.00 H+0 HETATM 110 H UNK 0 4.601 -1.975 0.979 0.00 0.00 H+0 HETATM 111 H UNK 0 2.597 1.126 -0.954 0.00 0.00 H+0 HETATM 112 H UNK 0 3.211 -3.082 -0.762 0.00 0.00 H+0 HETATM 113 H UNK 0 1.661 -3.183 -3.334 0.00 0.00 H+0 HETATM 114 H UNK 0 3.439 -3.046 -2.996 0.00 0.00 H+0 HETATM 115 H UNK 0 2.642 -4.619 -2.757 0.00 0.00 H+0 HETATM 116 H UNK 0 0.953 -4.067 0.266 0.00 0.00 H+0 HETATM 117 H UNK 0 2.683 -5.108 0.968 0.00 0.00 H+0 HETATM 118 H UNK 0 0.618 -4.751 -2.559 0.00 0.00 H+0 HETATM 119 H UNK 0 0.248 -7.085 -2.127 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.050 -5.951 0.765 0.00 0.00 H+0 HETATM 121 H UNK 0 0.372 -8.608 1.191 0.00 0.00 H+0 HETATM 122 H UNK 0 1.493 -8.394 -0.184 0.00 0.00 H+0 HETATM 123 H UNK 0 1.706 -7.452 1.344 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.636 -7.944 0.912 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.669 -7.937 -1.853 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.967 -5.471 -0.765 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.088 -6.808 -1.101 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.916 -5.008 1.230 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.536 -7.739 1.858 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.296 -5.628 1.349 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.157 -7.527 0.333 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.318 -7.145 -1.191 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.469 -8.071 0.072 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.884 -4.859 -1.229 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.737 -5.290 -2.220 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.910 -2.904 -0.071 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.048 -3.631 1.152 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.787 -1.605 -0.292 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.176 -2.834 -1.534 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.061 -4.007 0.850 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.340 -2.881 -0.555 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.604 -4.477 -0.718 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.049 -3.144 -1.733 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.699 -1.364 1.452 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.738 -2.720 2.771 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.734 -1.614 0.983 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.894 -0.559 2.112 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.594 0.044 -1.847 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.053 1.626 -1.176 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.249 3.767 -0.486 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.573 2.957 1.118 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.297 1.991 -1.704 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.655 3.664 -1.148 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.083 1.013 1.100 0.00 0.00 H+0 HETATM 155 H UNK 0 -10.833 0.389 -1.570 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.991 2.880 1.418 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.141 1.733 0.342 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.430 3.577 -0.785 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.445 4.335 -2.153 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.495 4.782 0.973 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.603 5.524 -0.630 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.098 6.599 1.127 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.107 8.662 -2.761 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.358 8.767 -2.341 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.067 10.749 -0.153 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.181 5.637 1.810 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.677 4.130 1.027 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.372 4.794 -0.997 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.223 7.237 0.523 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.260 5.204 1.704 0.00 0.00 H+0 HETATM 171 H UNK 0 0.034 6.333 -0.789 0.00 0.00 H+0 HETATM 172 H UNK 0 0.025 6.947 0.942 0.00 0.00 H+0 HETATM 173 H UNK 0 1.012 5.532 0.489 0.00 0.00 H+0 HETATM 174 H UNK 0 0.442 3.685 0.033 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.864 3.253 -1.640 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.846 2.360 1.603 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.341 2.552 3.489 0.00 0.00 H+0 HETATM 178 H UNK 0 2.147 3.258 2.879 0.00 0.00 H+0 HETATM 179 H UNK 0 2.742 2.519 0.596 0.00 0.00 H+0 HETATM 180 H UNK 0 0.427 0.961 0.069 0.00 0.00 H+0 HETATM 181 H UNK 0 1.728 -0.300 2.560 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.012 0.179 2.249 0.00 0.00 H+0 HETATM 183 H UNK 0 0.707 -1.129 1.348 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 84 85 CONECT 5 3 6 86 CONECT 6 5 7 87 88 CONECT 7 6 8 89 90 CONECT 8 7 9 91 92 CONECT 9 8 10 93 CONECT 10 9 11 94 CONECT 11 10 12 95 96 CONECT 12 11 13 97 98 CONECT 13 12 14 99 100 CONECT 14 13 15 16 101 CONECT 15 14 102 103 104 CONECT 16 14 17 105 106 CONECT 17 16 18 19 107 CONECT 18 17 108 109 110 CONECT 19 17 20 79 111 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 112 CONECT 24 23 113 114 115 CONECT 25 23 26 27 116 CONECT 26 25 117 CONECT 27 25 28 118 CONECT 28 27 29 119 CONECT 29 28 30 31 120 CONECT 30 29 121 122 123 CONECT 31 29 32 33 124 CONECT 32 31 125 CONECT 33 31 34 126 127 CONECT 34 33 35 36 128 CONECT 35 34 129 CONECT 36 34 37 38 130 CONECT 37 36 131 132 133 CONECT 38 36 39 40 134 CONECT 39 38 135 CONECT 40 38 41 136 137 CONECT 41 40 42 138 139 CONECT 42 41 43 44 140 CONECT 43 42 141 142 143 CONECT 44 42 45 46 144 CONECT 45 44 145 CONECT 46 44 47 146 147 CONECT 47 46 48 49 54 CONECT 48 47 148 CONECT 49 47 50 CONECT 50 49 51 56 149 CONECT 51 50 52 150 151 CONECT 52 51 53 54 152 CONECT 53 52 153 CONECT 54 52 55 47 154 CONECT 55 54 155 CONECT 56 50 57 156 157 CONECT 57 56 58 59 158 CONECT 58 57 159 CONECT 59 57 60 160 161 CONECT 60 59 61 68 162 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 163 164 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 165 CONECT 68 60 69 166 167 CONECT 69 68 70 71 168 CONECT 70 69 169 CONECT 71 69 72 73 170 CONECT 72 71 171 172 173 CONECT 73 71 74 75 174 CONECT 74 73 175 CONECT 75 73 76 176 CONECT 76 75 77 177 CONECT 77 76 78 178 CONECT 78 77 79 179 CONECT 79 78 80 19 180 CONECT 80 79 181 182 183 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 6 CONECT 88 6 CONECT 89 7 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 13 CONECT 101 14 CONECT 102 15 CONECT 103 15 CONECT 104 15 CONECT 105 16 CONECT 106 16 CONECT 107 17 CONECT 108 18 CONECT 109 18 CONECT 110 18 CONECT 111 19 CONECT 112 23 CONECT 113 24 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 26 CONECT 118 27 CONECT 119 28 CONECT 120 29 CONECT 121 30 CONECT 122 30 CONECT 123 30 CONECT 124 31 CONECT 125 32 CONECT 126 33 CONECT 127 33 CONECT 128 34 CONECT 129 35 CONECT 130 36 CONECT 131 37 CONECT 132 37 CONECT 133 37 CONECT 134 38 CONECT 135 39 CONECT 136 40 CONECT 137 40 CONECT 138 41 CONECT 139 41 CONECT 140 42 CONECT 141 43 CONECT 142 43 CONECT 143 43 CONECT 144 44 CONECT 145 45 CONECT 146 46 CONECT 147 46 CONECT 148 48 CONECT 149 50 CONECT 150 51 CONECT 151 51 CONECT 152 52 CONECT 153 53 CONECT 154 54 CONECT 155 55 CONECT 156 56 CONECT 157 56 CONECT 158 57 CONECT 159 58 CONECT 160 59 CONECT 161 59 CONECT 162 60 CONECT 163 64 CONECT 164 64 CONECT 165 67 CONECT 166 68 CONECT 167 68 CONECT 168 69 CONECT 169 70 CONECT 170 71 CONECT 171 72 CONECT 172 72 CONECT 173 72 CONECT 174 73 CONECT 175 74 CONECT 176 75 CONECT 177 76 CONECT 178 77 CONECT 179 78 CONECT 180 79 CONECT 181 80 CONECT 182 80 CONECT 183 80 MASTER 0 0 0 0 0 0 0 0 183 0 368 0 END SMILES for NP0017453 (Niphimycin C)[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C([H])/[C@@]([H])(O[H])[C@]([H])(C(=O)O[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N/C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H] INCHI for NP0017453 (Niphimycin C)InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)29-43(78-54(74)32-53(72)73)27-42(63)28-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15-,20-16-,24-21-/t34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,48+,49+,50-,51-,52+,55-,56+,59-/m0/s1 3D Structure for NP0017453 (Niphimycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H103N3O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1142.4760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1141.72366 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-oxo-3-{[(1R,3R,5S,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-3,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,8E)-4-methyl-12-[(Z)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-5-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-oxo-3-{[(1R,3R,5S,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-3,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,8E)-4-methyl-12-[(Z)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-5-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN=C(N)NCCC\C=C\CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)\C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@@H](O)C[C@@H](C[C@@H](O)[C@H](C)[C@H](O)\C=C/C=C\[C@@H]1C)OC(=O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)29-43(78-54(74)32-53(72)73)27-42(63)28-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15-,20-16-,24-21-/t34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,48+,49+,50-,51-,52+,55-,56+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XUFXJNAQSHPBTO-JNNNKYIHSA-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 | NPA022538 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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