Showing NP-Card for Lomaiviticin C (NP0011074)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:53:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011074 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lomaiviticin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lomaiviticin C is found in Salinispora pacifica. Lomaiviticin C was first documented in 2012 (PMID: 22963534). Based on a literature review very few articles have been published on (1R,2S,3R)-11-(diazyn-1-ium-1-yl)-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6,9-dioxo-1H,2H,3H,6H,9H-cyclohexa[b]fluoren-3-yl]-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,9-dioxo-1H,2H,3H,4H,9H-cyclohexa[b]fluoren-6-olate (PMID: 30930633) (PMID: 33900077) (PMID: 28956437) (PMID: 24848236). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011074 (Lomaiviticin C)
Mrv1652307012121363D
178189 0 0 0 0 999 V2000
-1.1594 -4.0574 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -2.8543 1.7081 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7321 -1.5081 1.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5443 -1.5058 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -2.3089 -1.1444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2008 -3.2377 -1.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1858 -3.0389 -3.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4736 -4.1621 -3.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -3.8417 -4.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 -3.2580 -3.8648 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7632 -2.9983 -5.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 -2.4106 -2.9769 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5827 -3.3081 -2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 -1.6045 -2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 -0.6833 1.6779 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4703 0.7499 1.5609 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3722 1.2255 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 1.7190 3.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 1.0982 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 0.9836 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 0.9105 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 0.8141 0.5236 N 0 3 0 0 0 4 0 0 0 0 0 0
6.4141 1.1038 -0.3183 N 0 5 0 0 0 2 0 0 0 0 0 0
4.9755 0.9784 2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1999 0.9336 3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3173 0.8172 2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 1.0065 4.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4198 0.9522 5.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5046 0.8453 4.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4660 1.0107 6.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 1.1281 7.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 1.1857 6.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 1.2943 7.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 1.1279 5.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 1.1749 4.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 1.2918 5.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 1.0946 3.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4247 0.9750 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5699 -0.1649 -0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 -0.2601 -1.7222 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0611 -0.4877 -3.1144 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2938 -0.2237 -4.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9441 -0.3951 -5.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4268 -1.1125 -3.5889 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7260 -0.4960 -3.5469 N 0 0 1 0 0 0 0 0 0 0 0 0
7.7491 -1.4144 -4.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7955 0.6486 -4.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 -1.8310 -2.2977 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6016 -3.2328 -2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 -1.2298 -1.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 1.4632 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3207 2.9351 0.8306 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1277 3.6382 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 1.5044 -0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 2.0961 -1.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4813 3.3398 -2.0907 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5656 3.2532 -3.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8250 4.6061 -3.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0786 4.9839 -3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2521 2.4609 -4.3475 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3149 1.5696 -4.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 1.7147 -4.0677 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1987 2.5892 -4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 1.1990 -2.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -0.9196 3.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5777 -1.0348 3.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7950 -1.0025 3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 -0.9022 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 -0.8543 3.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 -0.9215 5.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 -0.8791 6.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 -0.7845 6.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 -0.9309 7.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -1.0275 7.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 -1.0711 6.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 -1.1659 6.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1268 -1.0145 5.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 -1.0648 8.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -1.1543 8.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 -0.9951 10.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 -0.9018 10.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 -0.8647 8.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3393 -0.7790 8.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -0.9702 1.4991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5315 0.1727 0.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 0.2244 0.7740 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3850 -0.0817 -0.6006 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8897 -0.0127 -0.6746 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3282 -0.2160 -1.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4343 1.3126 -0.2141 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6078 1.1861 0.5968 N 0 0 1 0 0 0 0 0 0 0 0 0
-8.6858 0.5038 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4316 0.5807 1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3335 2.0710 0.5251 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5051 2.8647 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5408 1.2811 1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 -4.0577 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 -4.8455 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 -4.6382 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 -2.8514 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 -3.0380 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9120 -2.9187 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 -3.1358 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 -4.3064 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 -2.0895 -3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7679 -3.3062 -5.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 -3.3190 -4.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 -4.7513 -5.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8226 -4.3583 -3.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 -3.7914 -5.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 -1.6979 -3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5865 -2.8546 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 -3.4535 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 -4.2969 -2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 -1.1499 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4880 1.2862 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2604 0.7592 2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3938 0.9665 7.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 1.1753 8.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 1.3641 6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 1.7813 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 0.7288 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 0.0697 -3.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 -1.5642 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 0.8208 -3.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9193 0.4374 -5.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -1.9158 -4.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6747 -0.8027 -4.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9528 -2.2105 -3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 -1.8054 -5.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 1.5917 -4.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2725 0.3955 -5.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8689 0.8184 -4.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1612 -2.0369 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 -4.0341 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4308 -3.3512 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 -3.4439 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 3.0151 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 3.4703 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 4.6317 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8659 3.1494 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 3.9712 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 2.3994 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 3.8029 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 4.1650 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4820 2.9085 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 4.9215 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 6.0387 -3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 4.3343 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 3.1100 -5.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4509 1.4335 -5.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 0.8464 -4.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 3.6241 -4.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 2.2563 -5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 2.6543 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 -1.7554 3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 -0.7729 3.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 -0.7549 5.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 -1.2161 6.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4648 -1.0202 11.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -0.8446 11.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 -1.7219 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 -0.7196 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 0.5446 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0786 -1.1649 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2962 -0.8488 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9461 0.4478 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6857 1.9247 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2250 1.1782 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3240 -0.3625 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3910 0.0614 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0807 -0.3418 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9033 1.2876 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4227 0.4218 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8813 2.8058 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 2.7620 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 2.6145 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 3.9391 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
4 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
7 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
3 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 2 0 0 0 0
21 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
20 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
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
45 46 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
38 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
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60 62 1 0 0 0 0
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81 82 1 0 0 0 0
82 83 2 0 0 0 0
68 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
90 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
84 3 1 0 0 0 0
96 86 1 0 0 0 0
14 5 1 0 0 0 0
51 16 1 0 0 0 0
64 55 1 0 0 0 0
77 67 1 0 0 0 0
37 19 1 0 0 0 0
50 40 1 0 0 0 0
77 70 1 0 0 0 0
37 24 1 0 0 0 0
82 73 1 0 0 0 0
34 27 2 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
2100 1 0 0 0 0
2101 1 0 0 0 0
5102 1 1 0 0 0
6103 1 0 0 0 0
6104 1 0 0 0 0
7105 1 1 0 0 0
9106 1 0 0 0 0
9107 1 0 0 0 0
9108 1 0 0 0 0
10109 1 6 0 0 0
11110 1 0 0 0 0
12111 1 6 0 0 0
13112 1 0 0 0 0
13113 1 0 0 0 0
13114 1 0 0 0 0
15115 1 6 0 0 0
16116 1 1 0 0 0
26117 1 0 0 0 0
30118 1 0 0 0 0
31119 1 0 0 0 0
36120 1 0 0 0 0
38121 1 6 0 0 0
40122 1 6 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
42125 1 6 0 0 0
43126 1 0 0 0 0
44127 1 6 0 0 0
46128 1 0 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
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53140 1 0 0 0 0
53141 1 0 0 0 0
53142 1 0 0 0 0
55143 1 1 0 0 0
56144 1 0 0 0 0
56145 1 0 0 0 0
57146 1 1 0 0 0
59147 1 0 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 6 0 0 0
61151 1 0 0 0 0
62152 1 6 0 0 0
63153 1 0 0 0 0
63154 1 0 0 0 0
63155 1 0 0 0 0
66156 1 0 0 0 0
69157 1 0 0 0 0
72158 1 0 0 0 0
76159 1 0 0 0 0
80160 1 0 0 0 0
81161 1 0 0 0 0
84162 1 1 0 0 0
86163 1 1 0 0 0
87164 1 0 0 0 0
87165 1 0 0 0 0
88166 1 1 0 0 0
89167 1 0 0 0 0
90168 1 6 0 0 0
92169 1 0 0 0 0
92170 1 0 0 0 0
92171 1 0 0 0 0
93172 1 0 0 0 0
93173 1 0 0 0 0
93174 1 0 0 0 0
94175 1 1 0 0 0
95176 1 0 0 0 0
95177 1 0 0 0 0
95178 1 0 0 0 0
M CHG 2 22 1 23 -1
M END
3D MOL for NP0011074 (Lomaiviticin C)
RDKit 3D
178189 0 0 0 0 0 0 0 0999 V2000
-1.1594 -4.0574 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -2.8543 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 -1.5081 1.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5443 -1.5058 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -2.3089 -1.1444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2008 -3.2377 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1858 -3.0389 -3.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4736 -4.1621 -3.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -3.8417 -4.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 -3.2580 -3.8648 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7632 -2.9983 -5.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 -2.4106 -2.9769 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5827 -3.3081 -2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 -1.6045 -2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 -0.6833 1.6779 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4703 0.7499 1.5609 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3722 1.2255 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 1.7190 3.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 1.0982 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 0.9836 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 0.9105 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 0.8141 0.5236 N 0 0 0 0 0 4 0 0 0 0 0 0
6.4141 1.1038 -0.3183 N 0 0 0 0 0 2 0 0 0 0 0 0
4.9755 0.9784 2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1999 0.9336 3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3173 0.8172 2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 1.0065 4.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4198 0.9522 5.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5046 0.8453 4.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4660 1.0107 6.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 1.1281 7.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 1.1857 6.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 1.2943 7.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 1.1279 5.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 1.1749 4.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 1.2918 5.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 1.0946 3.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4247 0.9750 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.3941 -1.2298 -1.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 1.4632 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3207 2.9351 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0871 1.5044 -0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 2.0961 -1.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0328 1.7147 -4.0677 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1987 2.5892 -4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 1.1990 -2.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -0.9196 3.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5777 -1.0348 3.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7950 -1.0025 3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.2604 0.7592 2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3938 0.9665 7.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 1.1753 8.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 1.3641 6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4778 1.5917 -4.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2725 0.3955 -5.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8689 0.8184 -4.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6576 -3.4439 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 3.0151 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 3.4703 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 4.6317 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1330 3.9712 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 2.3994 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2244 4.1650 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4820 2.9085 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0545 0.8464 -4.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 3.6241 -4.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9900 2.6543 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6005 3.9391 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 6
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
3 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 2 0
21 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 2 0
20 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
44 48 1 0
48 49 1 0
48 50 1 0
38 51 1 0
51 52 1 0
52 53 1 0
51 54 1 6
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
15 65 1 0
65 66 1 0
65 67 2 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
71 73 1 0
73 74 2 0
74 75 1 0
75 76 1 0
75 77 2 0
74 78 1 0
78 79 2 0
78 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
68 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
90 94 1 0
94 95 1 0
94 96 1 0
84 3 1 0
96 86 1 0
14 5 1 0
51 16 1 0
64 55 1 0
77 67 1 0
37 19 1 0
50 40 1 0
77 70 1 0
37 24 1 0
82 73 1 0
34 27 2 0
1 97 1 0
1 98 1 0
1 99 1 0
2100 1 0
2101 1 0
5102 1 1
6103 1 0
6104 1 0
7105 1 1
9106 1 0
9107 1 0
9108 1 0
10109 1 6
11110 1 0
12111 1 6
13112 1 0
13113 1 0
13114 1 0
15115 1 6
16116 1 1
26117 1 0
30118 1 0
31119 1 0
36120 1 0
38121 1 6
40122 1 6
41123 1 0
41124 1 0
42125 1 6
43126 1 0
44127 1 6
46128 1 0
46129 1 0
46130 1 0
47131 1 0
47132 1 0
47133 1 0
48134 1 1
49135 1 0
49136 1 0
49137 1 0
52138 1 0
52139 1 0
53140 1 0
53141 1 0
53142 1 0
55143 1 1
56144 1 0
56145 1 0
57146 1 1
59147 1 0
59148 1 0
59149 1 0
60150 1 6
61151 1 0
62152 1 6
63153 1 0
63154 1 0
63155 1 0
66156 1 0
69157 1 0
72158 1 0
76159 1 0
80160 1 0
81161 1 0
84162 1 1
86163 1 1
87164 1 0
87165 1 0
88166 1 1
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90168 1 6
92169 1 0
92170 1 0
92171 1 0
93172 1 0
93173 1 0
93174 1 0
94175 1 1
95176 1 0
95177 1 0
95178 1 0
M CHG 2 22 1 23 -1
M END
3D SDF for NP0011074 (Lomaiviticin C)
Mrv1652307012121363D
178189 0 0 0 0 999 V2000
-1.1594 -4.0574 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -2.8543 1.7081 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7321 -1.5081 1.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5443 -1.5058 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -2.3089 -1.1444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2008 -3.2377 -1.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1858 -3.0389 -3.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4736 -4.1621 -3.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -3.8417 -4.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 -3.2580 -3.8648 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7632 -2.9983 -5.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 -2.4106 -2.9769 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5827 -3.3081 -2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 -1.6045 -2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 -0.6833 1.6779 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4703 0.7499 1.5609 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3722 1.2255 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 1.7190 3.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 1.0982 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 0.9836 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 0.9105 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 0.8141 0.5236 N 0 3 0 0 0 4 0 0 0 0 0 0
6.4141 1.1038 -0.3183 N 0 5 0 0 0 2 0 0 0 0 0 0
4.9755 0.9784 2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1999 0.9336 3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3173 0.8172 2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 1.0065 4.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4198 0.9522 5.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5046 0.8453 4.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4660 1.0107 6.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 1.1281 7.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 1.1857 6.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 1.2943 7.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 1.1279 5.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 1.1749 4.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 1.2918 5.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 1.0946 3.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4247 0.9750 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5699 -0.1649 -0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 -0.2601 -1.7222 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0611 -0.4877 -3.1144 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2938 -0.2237 -4.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9441 -0.3951 -5.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4268 -1.1125 -3.5889 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7260 -0.4960 -3.5469 N 0 0 1 0 0 0 0 0 0 0 0 0
7.7491 -1.4144 -4.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7955 0.6486 -4.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 -1.8310 -2.2977 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6016 -3.2328 -2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 -1.2298 -1.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 1.4632 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3207 2.9351 0.8306 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1277 3.6382 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 1.5044 -0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 2.0961 -1.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4813 3.3398 -2.0907 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.0786 4.9839 -3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2521 2.4609 -4.3475 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3149 1.5696 -4.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 1.7147 -4.0677 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1987 2.5892 -4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 1.1990 -2.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -0.9196 3.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5777 -1.0348 3.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7950 -1.0025 3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 -0.9022 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 -0.8543 3.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 -0.9215 5.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 -0.8791 6.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 -0.7845 6.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 -0.9309 7.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -1.0275 7.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 -1.0711 6.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 -1.1659 6.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1268 -1.0145 5.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 -1.0648 8.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -1.1543 8.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 -0.9951 10.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 -0.9018 10.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 -0.8647 8.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3393 -0.7790 8.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -0.9702 1.4991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5315 0.1727 0.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 0.2244 0.7740 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3850 -0.0817 -0.6006 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8897 -0.0127 -0.6746 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3282 -0.2160 -1.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4343 1.3126 -0.2141 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6078 1.1861 0.5968 N 0 0 1 0 0 0 0 0 0 0 0 0
-8.6858 0.5038 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4316 0.5807 1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3335 2.0710 0.5251 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5051 2.8647 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5408 1.2811 1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 -4.0577 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 -4.8455 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 -4.6382 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 -2.8514 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 -3.0380 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9120 -2.9187 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 -3.1358 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 -4.3064 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 -2.0895 -3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7679 -3.3062 -5.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 -3.3190 -4.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 -4.7513 -5.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8226 -4.3583 -3.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 -3.7914 -5.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 -1.6979 -3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5865 -2.8546 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 -3.4535 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 -4.2969 -2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 -1.1499 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4880 1.2862 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2604 0.7592 2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3938 0.9665 7.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 1.1753 8.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 1.3641 6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 1.7813 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 0.7288 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 0.0697 -3.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 -1.5642 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 0.8208 -3.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9193 0.4374 -5.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -1.9158 -4.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6747 -0.8027 -4.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9528 -2.2105 -3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 -1.8054 -5.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 1.5917 -4.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2725 0.3955 -5.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8689 0.8184 -4.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1612 -2.0369 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 -4.0341 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4308 -3.3512 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 -3.4439 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 3.0151 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 3.4703 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 4.6317 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8659 3.1494 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 3.9712 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 2.3994 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 3.8029 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 4.1650 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4820 2.9085 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 4.9215 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 6.0387 -3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 4.3343 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 3.1100 -5.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4509 1.4335 -5.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 0.8464 -4.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 3.6241 -4.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 2.2563 -5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 2.6543 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 -1.7554 3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 -0.7729 3.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 -0.7549 5.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 -1.2161 6.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4648 -1.0202 11.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -0.8446 11.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 -1.7219 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 -0.7196 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 0.5446 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0786 -1.1649 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2962 -0.8488 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9461 0.4478 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6857 1.9247 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2250 1.1782 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3240 -0.3625 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3910 0.0614 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0807 -0.3418 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9033 1.2876 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4227 0.4218 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8813 2.8058 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 2.7620 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 2.6145 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 3.9391 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
4 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
7 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
3 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 2 0 0 0 0
21 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
20 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
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
45 46 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
38 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
15 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 2 0 0 0 0
74 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
68 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
90 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
84 3 1 0 0 0 0
96 86 1 0 0 0 0
14 5 1 0 0 0 0
51 16 1 0 0 0 0
64 55 1 0 0 0 0
77 67 1 0 0 0 0
37 19 1 0 0 0 0
50 40 1 0 0 0 0
77 70 1 0 0 0 0
37 24 1 0 0 0 0
82 73 1 0 0 0 0
34 27 2 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
2100 1 0 0 0 0
2101 1 0 0 0 0
5102 1 1 0 0 0
6103 1 0 0 0 0
6104 1 0 0 0 0
7105 1 1 0 0 0
9106 1 0 0 0 0
9107 1 0 0 0 0
9108 1 0 0 0 0
10109 1 6 0 0 0
11110 1 0 0 0 0
12111 1 6 0 0 0
13112 1 0 0 0 0
13113 1 0 0 0 0
13114 1 0 0 0 0
15115 1 6 0 0 0
16116 1 1 0 0 0
26117 1 0 0 0 0
30118 1 0 0 0 0
31119 1 0 0 0 0
36120 1 0 0 0 0
38121 1 6 0 0 0
40122 1 6 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
42125 1 6 0 0 0
43126 1 0 0 0 0
44127 1 6 0 0 0
46128 1 0 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
48134 1 1 0 0 0
49135 1 0 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
53140 1 0 0 0 0
53141 1 0 0 0 0
53142 1 0 0 0 0
55143 1 1 0 0 0
56144 1 0 0 0 0
56145 1 0 0 0 0
57146 1 1 0 0 0
59147 1 0 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 6 0 0 0
61151 1 0 0 0 0
62152 1 6 0 0 0
63153 1 0 0 0 0
63154 1 0 0 0 0
63155 1 0 0 0 0
66156 1 0 0 0 0
69157 1 0 0 0 0
72158 1 0 0 0 0
76159 1 0 0 0 0
80160 1 0 0 0 0
81161 1 0 0 0 0
84162 1 1 0 0 0
86163 1 1 0 0 0
87164 1 0 0 0 0
87165 1 0 0 0 0
88166 1 1 0 0 0
89167 1 0 0 0 0
90168 1 6 0 0 0
92169 1 0 0 0 0
92170 1 0 0 0 0
92171 1 0 0 0 0
93172 1 0 0 0 0
93173 1 0 0 0 0
93174 1 0 0 0 0
94175 1 1 0 0 0
95176 1 0 0 0 0
95177 1 0 0 0 0
95178 1 0 0 0 0
M CHG 2 22 1 23 -1
M END
> <DATABASE_ID>
NP0011074
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C([H])=C3C(C2=C(O[H])C2=C1C(=O)C([H])=C([H])C2=O)=C(O[H])[C@]([H])([C@@]1([H])C(=O)C2=C(C(=[N+]=[N-])C4=C(O[H])C5=C(C(=O)C([H])=C([H])C5=O)C(O[H])=C24)[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@]1(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@@](O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])(C([H])([H])C([H])([H])[H])[C@]3([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H82N4O24/c1-13-67(95-40-22-36(87-11)57(79)26(5)91-40)52(63(85)43-29(65(67)93-38-20-34(77)55(71(7)8)24(3)89-38)19-28-42(43)60(82)45-31(74)16-15-30(73)44(45)59(28)81)53-64(86)49-48-50(62(84)47-33(76)18-17-32(75)46(47)61(48)83)54(70-69)51(49)66(94-39-21-35(78)56(72(9)10)25(4)90-39)68(53,14-2)96-41-23-37(88-12)58(80)27(6)92-41/h15-19,24-27,34-41,52-53,55-58,65-66,77-85H,13-14,20-23H2,1-12H3/t24-,25-,26+,27+,34-,35-,36+,37+,38+,39+,40+,41+,52-,53-,55-,56-,57+,58+,65+,66+,67-,68-/m0/s1
> <INCHI_KEY>
NZZSDJHUISSTSC-QIXKQXDESA-N
> <FORMULA>
C68H82N4O24
> <MOLECULAR_WEIGHT>
1339.408
> <EXACT_MASS>
1338.531899536
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
138.7875415632352
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3R)-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6,9-dioxo-1H,2H,3H,6H,9H-cyclohexa[b]fluoren-3-yl]-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-1H,2H,3H,4H,6H,9H,11H-cyclohexa[b]fluorene-4,6,9-trione
> <ALOGPS_LOGP>
2.81
> <JCHEM_LOGP>
1.8484083312536195
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
7.198416699953384
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.176284129041589
> <JCHEM_PKA_STRONGEST_BASIC>
8.432623837473509
> <JCHEM_POLAR_SURFACE_AREA>
383.27000000000004
> <JCHEM_REFRACTIVITY>
339.8666999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R)-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6,9-dioxo-1H,3H-cyclohexa[b]fluoren-3-yl]-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-1H,3H-cyclohexa[b]fluorene-4,6,9-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011074 (Lomaiviticin C)
RDKit 3D
178189 0 0 0 0 0 0 0 0999 V2000
-1.1594 -4.0574 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -2.8543 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 -1.5081 1.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5443 -1.5058 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -2.3089 -1.1444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2008 -3.2377 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1858 -3.0389 -3.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4736 -4.1621 -3.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -3.8417 -4.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 -3.2580 -3.8648 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7632 -2.9983 -5.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 -2.4106 -2.9769 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5827 -3.3081 -2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 -1.6045 -2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 -0.6833 1.6779 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4703 0.7499 1.5609 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3722 1.2255 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 1.7190 3.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 1.0982 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 0.9836 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 0.9105 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 0.8141 0.5236 N 0 0 0 0 0 4 0 0 0 0 0 0
6.4141 1.1038 -0.3183 N 0 0 0 0 0 2 0 0 0 0 0 0
4.9755 0.9784 2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1999 0.9336 3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3173 0.8172 2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 1.0065 4.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4198 0.9522 5.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5046 0.8453 4.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4660 1.0107 6.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 1.1281 7.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 1.1857 6.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 1.2943 7.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 1.1279 5.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 1.1749 4.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 1.2918 5.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 1.0946 3.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4247 0.9750 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5699 -0.1649 -0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 -0.2601 -1.7222 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0611 -0.4877 -3.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 -0.2237 -4.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9441 -0.3951 -5.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4268 -1.1125 -3.5889 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7260 -0.4960 -3.5469 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7491 -1.4144 -4.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7955 0.6486 -4.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 -1.8310 -2.2977 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6016 -3.2328 -2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 -1.2298 -1.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 1.4632 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3207 2.9351 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 3.6382 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 1.5044 -0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 2.0961 -1.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4813 3.3398 -2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 3.2532 -3.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8250 4.6061 -3.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0786 4.9839 -3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
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95178 1 0
M CHG 2 22 1 23 -1
M END
PDB for NP0011074 (Lomaiviticin C)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.159 -4.057 1.397 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.425 -2.854 1.708 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.732 -1.508 1.079 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.544 -1.506 -0.269 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.166 -2.309 -1.144 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.201 -3.238 -1.904 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.186 -3.039 -3.382 0.00 0.00 C+0 HETATM 8 O UNK 0 0.474 -4.162 -3.945 0.00 0.00 O+0 HETATM 9 C UNK 0 1.359 -3.842 -4.932 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.642 -3.258 -3.865 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.763 -2.998 -5.209 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.523 -2.411 -2.977 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.583 -3.308 -2.433 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.847 -1.605 -2.102 0.00 0.00 O+0 HETATM 15 C UNK 0 0.417 -0.683 1.678 0.00 0.00 C+0 HETATM 16 C UNK 0 0.470 0.750 1.561 0.00 0.00 C+0 HETATM 17 C UNK 0 1.372 1.226 2.669 0.00 0.00 C+0 HETATM 18 O UNK 0 0.854 1.719 3.699 0.00 0.00 O+0 HETATM 19 C UNK 0 2.792 1.098 2.509 0.00 0.00 C+0 HETATM 20 C UNK 0 3.315 0.984 1.234 0.00 0.00 C+0 HETATM 21 C UNK 0 4.675 0.911 1.394 0.00 0.00 C+0 HETATM 22 N UNK 0 5.567 0.814 0.524 0.00 0.00 N+1 HETATM 23 N UNK 0 6.414 1.104 -0.318 0.00 0.00 N-1 HETATM 24 C UNK 0 4.976 0.978 2.763 0.00 0.00 C+0 HETATM 25 C UNK 0 6.200 0.934 3.442 0.00 0.00 C+0 HETATM 26 O UNK 0 7.317 0.817 2.692 0.00 0.00 O+0 HETATM 27 C UNK 0 6.246 1.006 4.811 0.00 0.00 C+0 HETATM 28 C UNK 0 7.420 0.952 5.518 0.00 0.00 C+0 HETATM 29 O UNK 0 8.505 0.845 4.907 0.00 0.00 O+0 HETATM 30 C UNK 0 7.466 1.011 6.908 0.00 0.00 C+0 HETATM 31 C UNK 0 6.287 1.128 7.583 0.00 0.00 C+0 HETATM 32 C UNK 0 5.085 1.186 6.857 0.00 0.00 C+0 HETATM 33 O UNK 0 4.038 1.294 7.535 0.00 0.00 O+0 HETATM 34 C UNK 0 5.040 1.128 5.498 0.00 0.00 C+0 HETATM 35 C UNK 0 3.804 1.175 4.839 0.00 0.00 C+0 HETATM 36 O UNK 0 2.624 1.292 5.453 0.00 0.00 O+0 HETATM 37 C UNK 0 3.819 1.095 3.450 0.00 0.00 C+0 HETATM 38 C UNK 0 2.425 0.975 -0.009 0.00 0.00 C+0 HETATM 39 O UNK 0 2.570 -0.165 -0.707 0.00 0.00 O+0 HETATM 40 C UNK 0 3.480 -0.260 -1.722 0.00 0.00 C+0 HETATM 41 C UNK 0 3.061 -0.488 -3.114 0.00 0.00 C+0 HETATM 42 C UNK 0 4.294 -0.224 -4.010 0.00 0.00 C+0 HETATM 43 O UNK 0 3.944 -0.395 -5.339 0.00 0.00 O+0 HETATM 44 C UNK 0 5.427 -1.113 -3.589 0.00 0.00 C+0 HETATM 45 N UNK 0 6.726 -0.496 -3.547 0.00 0.00 N+0 HETATM 46 C UNK 0 7.749 -1.414 -4.089 0.00 0.00 C+0 HETATM 47 C UNK 0 6.795 0.649 -4.472 0.00 0.00 C+0 HETATM 48 C UNK 0 5.148 -1.831 -2.298 0.00 0.00 C+0 HETATM 49 C UNK 0 4.602 -3.233 -2.579 0.00 0.00 C+0 HETATM 50 O UNK 0 4.394 -1.230 -1.378 0.00 0.00 O+0 HETATM 51 C UNK 0 1.067 1.463 0.349 0.00 0.00 C+0 HETATM 52 C UNK 0 1.321 2.935 0.831 0.00 0.00 C+0 HETATM 53 C UNK 0 0.128 3.638 1.309 0.00 0.00 C+0 HETATM 54 O UNK 0 0.087 1.504 -0.587 0.00 0.00 O+0 HETATM 55 C UNK 0 0.289 2.096 -1.795 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.481 3.340 -2.091 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.566 3.253 -3.125 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.825 4.606 -3.491 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.079 4.984 -3.074 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.252 2.461 -4.348 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.315 1.570 -4.571 0.00 0.00 O+0 HETATM 62 C UNK 0 0.033 1.715 -4.068 0.00 0.00 C+0 HETATM 63 C UNK 0 1.199 2.589 -4.447 0.00 0.00 C+0 HETATM 64 O UNK 0 0.061 1.199 -2.790 0.00 0.00 O+0 HETATM 65 C UNK 0 0.373 -0.920 3.174 0.00 0.00 C+0 HETATM 66 O UNK 0 1.578 -1.035 3.793 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.795 -1.002 3.774 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.028 -0.902 3.032 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.996 -0.854 3.905 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.485 -0.922 5.279 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.126 -0.879 6.492 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.503 -0.785 6.583 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.405 -0.931 7.663 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.032 -1.028 7.600 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.383 -1.071 6.385 0.00 0.00 C+0 HETATM 76 O UNK 0 0.950 -1.166 6.230 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.127 -1.014 5.187 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.276 -1.065 8.827 0.00 0.00 C+0 HETATM 79 O UNK 0 0.973 -1.154 8.849 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.005 -0.995 10.120 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.309 -0.902 10.200 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.087 -0.865 8.975 0.00 0.00 C+0 HETATM 83 O UNK 0 -4.339 -0.779 8.957 0.00 0.00 O+0 HETATM 84 C UNK 0 -2.060 -0.970 1.499 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.531 0.173 0.976 0.00 0.00 O+0 HETATM 86 C UNK 0 -3.904 0.224 0.774 0.00 0.00 C+0 HETATM 87 C UNK 0 -4.385 -0.082 -0.601 0.00 0.00 C+0 HETATM 88 C UNK 0 -5.890 -0.013 -0.675 0.00 0.00 C+0 HETATM 89 O UNK 0 -6.328 -0.216 -1.992 0.00 0.00 O+0 HETATM 90 C UNK 0 -6.434 1.313 -0.214 0.00 0.00 C+0 HETATM 91 N UNK 0 -7.608 1.186 0.597 0.00 0.00 N+0 HETATM 92 C UNK 0 -8.686 0.504 -0.083 0.00 0.00 C+0 HETATM 93 C UNK 0 -7.432 0.581 1.870 0.00 0.00 C+0 HETATM 94 C UNK 0 -5.333 2.071 0.525 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.505 2.865 -0.460 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.541 1.281 1.298 0.00 0.00 O+0 HETATM 97 H UNK 0 -2.261 -4.058 1.364 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.997 -4.846 2.233 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.795 -4.638 0.529 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.153 -2.851 2.772 0.00 0.00 H+0 HETATM 101 H UNK 0 0.651 -3.038 1.277 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.912 -2.919 -0.605 0.00 0.00 H+0 HETATM 103 H UNK 0 0.839 -3.136 -1.538 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.574 -4.306 -1.793 0.00 0.00 H+0 HETATM 105 H UNK 0 0.185 -2.090 -3.764 0.00 0.00 H+0 HETATM 106 H UNK 0 0.768 -3.306 -5.723 0.00 0.00 H+0 HETATM 107 H UNK 0 2.248 -3.319 -4.595 0.00 0.00 H+0 HETATM 108 H UNK 0 1.737 -4.751 -5.479 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.823 -4.358 -3.688 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.133 -3.791 -5.682 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.040 -1.698 -3.725 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.587 -2.855 -2.702 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.624 -3.454 -1.361 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.619 -4.297 -2.985 0.00 0.00 H+0 HETATM 115 H UNK 0 1.327 -1.150 1.240 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.488 1.286 1.748 0.00 0.00 H+0 HETATM 117 H UNK 0 8.260 0.759 2.762 0.00 0.00 H+0 HETATM 118 H UNK 0 8.394 0.967 7.467 0.00 0.00 H+0 HETATM 119 H UNK 0 6.270 1.175 8.677 0.00 0.00 H+0 HETATM 120 H UNK 0 2.329 1.364 6.355 0.00 0.00 H+0 HETATM 121 H UNK 0 2.965 1.781 -0.607 0.00 0.00 H+0 HETATM 122 H UNK 0 4.049 0.729 -1.692 0.00 0.00 H+0 HETATM 123 H UNK 0 2.265 0.070 -3.554 0.00 0.00 H+0 HETATM 124 H UNK 0 2.853 -1.564 -3.267 0.00 0.00 H+0 HETATM 125 H UNK 0 4.597 0.821 -3.871 0.00 0.00 H+0 HETATM 126 H UNK 0 3.919 0.437 -5.865 0.00 0.00 H+0 HETATM 127 H UNK 0 5.501 -1.916 -4.383 0.00 0.00 H+0 HETATM 128 H UNK 0 8.675 -0.803 -4.217 0.00 0.00 H+0 HETATM 129 H UNK 0 7.953 -2.211 -3.354 0.00 0.00 H+0 HETATM 130 H UNK 0 7.469 -1.805 -5.063 0.00 0.00 H+0 HETATM 131 H UNK 0 6.478 1.592 -4.011 0.00 0.00 H+0 HETATM 132 H UNK 0 6.272 0.396 -5.416 0.00 0.00 H+0 HETATM 133 H UNK 0 7.869 0.818 -4.780 0.00 0.00 H+0 HETATM 134 H UNK 0 6.161 -2.037 -1.812 0.00 0.00 H+0 HETATM 135 H UNK 0 5.304 -4.034 -2.314 0.00 0.00 H+0 HETATM 136 H UNK 0 4.431 -3.351 -3.685 0.00 0.00 H+0 HETATM 137 H UNK 0 3.658 -3.444 -2.064 0.00 0.00 H+0 HETATM 138 H UNK 0 2.146 3.015 1.525 0.00 0.00 H+0 HETATM 139 H UNK 0 1.712 3.470 -0.102 0.00 0.00 H+0 HETATM 140 H UNK 0 0.046 4.632 0.776 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.866 3.149 1.071 0.00 0.00 H+0 HETATM 142 H UNK 0 0.133 3.971 2.382 0.00 0.00 H+0 HETATM 143 H UNK 0 1.365 2.399 -1.809 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.988 3.803 -1.217 0.00 0.00 H+0 HETATM 145 H UNK 0 0.224 4.165 -2.437 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.482 2.909 -2.603 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.215 4.922 -1.977 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.296 6.039 -3.366 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.854 4.334 -3.540 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.154 3.110 -5.255 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.451 1.434 -5.522 0.00 0.00 H+0 HETATM 152 H UNK 0 0.055 0.846 -4.759 0.00 0.00 H+0 HETATM 153 H UNK 0 0.848 3.624 -4.661 0.00 0.00 H+0 HETATM 154 H UNK 0 1.691 2.256 -5.411 0.00 0.00 H+0 HETATM 155 H UNK 0 1.990 2.654 -3.707 0.00 0.00 H+0 HETATM 156 H UNK 0 2.263 -1.755 3.672 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.067 -0.773 3.725 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.086 -0.755 5.762 0.00 0.00 H+0 HETATM 159 H UNK 0 1.679 -1.216 6.858 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.465 -1.020 11.056 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.842 -0.845 11.135 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.880 -1.722 1.297 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.258 -0.720 1.355 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.976 0.545 -1.402 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.079 -1.165 -0.781 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.296 -0.849 -0.088 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.946 0.448 -2.627 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.686 1.925 -1.096 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.225 1.178 -0.756 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.324 -0.363 -0.676 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.391 0.061 0.688 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.081 -0.342 1.990 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.903 1.288 2.628 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.423 0.422 2.234 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.881 2.806 1.155 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.863 2.762 -1.506 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.413 2.615 -0.373 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.601 3.939 -0.217 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 1 3 100 101 CONECT 3 2 4 15 84 CONECT 4 3 5 CONECT 5 4 6 14 102 CONECT 6 5 7 103 104 CONECT 7 6 8 10 105 CONECT 8 7 9 CONECT 9 8 106 107 108 CONECT 10 7 11 12 109 CONECT 11 10 110 CONECT 12 10 13 14 111 CONECT 13 12 112 113 114 CONECT 14 12 5 CONECT 15 3 16 65 115 CONECT 16 15 17 51 116 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 37 CONECT 20 19 21 38 CONECT 21 20 22 24 CONECT 22 21 23 CONECT 23 22 CONECT 24 21 25 37 CONECT 25 24 26 27 CONECT 26 25 117 CONECT 27 25 28 34 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 118 CONECT 31 30 32 119 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 27 CONECT 35 34 36 37 CONECT 36 35 120 CONECT 37 35 19 24 CONECT 38 20 39 51 121 CONECT 39 38 40 CONECT 40 39 41 50 122 CONECT 41 40 42 123 124 CONECT 42 41 43 44 125 CONECT 43 42 126 CONECT 44 42 45 48 127 CONECT 45 44 46 47 CONECT 46 45 128 129 130 CONECT 47 45 131 132 133 CONECT 48 44 49 50 134 CONECT 49 48 135 136 137 CONECT 50 48 40 CONECT 51 38 52 54 16 CONECT 52 51 53 138 139 CONECT 53 52 140 141 142 CONECT 54 51 55 CONECT 55 54 56 64 143 CONECT 56 55 57 144 145 CONECT 57 56 58 60 146 CONECT 58 57 59 CONECT 59 58 147 148 149 CONECT 60 57 61 62 150 CONECT 61 60 151 CONECT 62 60 63 64 152 CONECT 63 62 153 154 155 CONECT 64 62 55 CONECT 65 15 66 67 CONECT 66 65 156 CONECT 67 65 68 77 CONECT 68 67 69 84 CONECT 69 68 70 157 CONECT 70 69 71 77 CONECT 71 70 72 73 CONECT 72 71 158 CONECT 73 71 74 82 CONECT 74 73 75 78 CONECT 75 74 76 77 CONECT 76 75 159 CONECT 77 75 67 70 CONECT 78 74 79 80 CONECT 79 78 CONECT 80 78 81 160 CONECT 81 80 82 161 CONECT 82 81 83 73 CONECT 83 82 CONECT 84 68 85 3 162 CONECT 85 84 86 CONECT 86 85 87 96 163 CONECT 87 86 88 164 165 CONECT 88 87 89 90 166 CONECT 89 88 167 CONECT 90 88 91 94 168 CONECT 91 90 92 93 CONECT 92 91 169 170 171 CONECT 93 91 172 173 174 CONECT 94 90 95 96 175 CONECT 95 94 176 177 178 CONECT 96 94 86 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 2 CONECT 101 2 CONECT 102 5 CONECT 103 6 CONECT 104 6 CONECT 105 7 CONECT 106 9 CONECT 107 9 CONECT 108 9 CONECT 109 10 CONECT 110 11 CONECT 111 12 CONECT 112 13 CONECT 113 13 CONECT 114 13 CONECT 115 15 CONECT 116 16 CONECT 117 26 CONECT 118 30 CONECT 119 31 CONECT 120 36 CONECT 121 38 CONECT 122 40 CONECT 123 41 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 46 CONECT 129 46 CONECT 130 46 CONECT 131 47 CONECT 132 47 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 49 CONECT 137 49 CONECT 138 52 CONECT 139 52 CONECT 140 53 CONECT 141 53 CONECT 142 53 CONECT 143 55 CONECT 144 56 CONECT 145 56 CONECT 146 57 CONECT 147 59 CONECT 148 59 CONECT 149 59 CONECT 150 60 CONECT 151 61 CONECT 152 62 CONECT 153 63 CONECT 154 63 CONECT 155 63 CONECT 156 66 CONECT 157 69 CONECT 158 72 CONECT 159 76 CONECT 160 80 CONECT 161 81 CONECT 162 84 CONECT 163 86 CONECT 164 87 CONECT 165 87 CONECT 166 88 CONECT 167 89 CONECT 168 90 CONECT 169 92 CONECT 170 92 CONECT 171 92 CONECT 172 93 CONECT 173 93 CONECT 174 93 CONECT 175 94 CONECT 176 95 CONECT 177 95 CONECT 178 95 MASTER 0 0 0 0 0 0 0 0 178 0 378 0 END SMILES for NP0011074 (Lomaiviticin C)[H]OC1=C2C([H])=C3C(C2=C(O[H])C2=C1C(=O)C([H])=C([H])C2=O)=C(O[H])[C@]([H])([C@@]1([H])C(=O)C2=C(C(=[N+]=[N-])C4=C(O[H])C5=C(C(=O)C([H])=C([H])C5=O)C(O[H])=C24)[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@]1(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@@](O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])(C([H])([H])C([H])([H])[H])[C@]3([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H] INCHI for NP0011074 (Lomaiviticin C)InChI=1S/C68H82N4O24/c1-13-67(95-40-22-36(87-11)57(79)26(5)91-40)52(63(85)43-29(65(67)93-38-20-34(77)55(71(7)8)24(3)89-38)19-28-42(43)60(82)45-31(74)16-15-30(73)44(45)59(28)81)53-64(86)49-48-50(62(84)47-33(76)18-17-32(75)46(47)61(48)83)54(70-69)51(49)66(94-39-21-35(78)56(72(9)10)25(4)90-39)68(53,14-2)96-41-23-37(88-12)58(80)27(6)92-41/h15-19,24-27,34-41,52-53,55-58,65-66,77-85H,13-14,20-23H2,1-12H3/t24-,25-,26+,27+,34-,35-,36+,37+,38+,39+,40+,41+,52-,53-,55-,56-,57+,58+,65+,66+,67-,68-/m0/s1 3D Structure for NP0011074 (Lomaiviticin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C68H82N4O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1339.4080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1338.53190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3R)-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6,9-dioxo-1H,2H,3H,6H,9H-cyclohexa[b]fluoren-3-yl]-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-1H,2H,3H,4H,6H,9H,11H-cyclohexa[b]fluorene-4,6,9-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,3R)-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6,9-dioxo-1H,3H-cyclohexa[b]fluoren-3-yl]-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-1H,3H-cyclohexa[b]fluorene-4,6,9-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@]1(O[C@@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](O[C@@H]2C[C@H](O)[C@H]([C@H](C)O2)N(C)C)C2=CC3=C(C2=C(O)[C@@H]1[C@H]1C(=O)C2=C([C@@H](O[C@@H]4C[C@H](O)[C@H]([C@H](C)O4)N(C)C)[C@@]1(CC)O[C@@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1)C(=[N+]=[N-])C1=C2C(O)=C2C(=O)C=CC(=O)C2=C1O)C(O)=C1C(=O)C=CC(=O)C1=C3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H82N4O24/c1-13-67(95-40-22-36(87-11)57(79)26(5)91-40)52(63(85)43-29(65(67)93-38-20-34(77)55(71(7)8)24(3)89-38)19-28-42(43)60(82)45-31(74)16-15-30(73)44(45)59(28)81)53-64(86)49-48-50(62(84)47-33(76)18-17-32(75)46(47)61(48)83)54(70-69)51(49)66(94-39-21-35(78)56(72(9)10)25(4)90-39)68(53,14-2)96-41-23-37(88-12)58(80)27(6)92-41/h15-19,24-27,34-41,52-53,55-58,65-66,77-85H,13-14,20-23H2,1-12H3/t24-,25-,26+,27+,34-,35-,36+,37+,38+,39+,40+,41+,52-,53-,55-,56-,57+,58+,65+,66+,67-,68-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NZZSDJHUISSTSC-QIXKQXDESA-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 | NPA020334 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439869 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 136754226 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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