Showing NP-Card for Demethylolivomycin B (NP0021101)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:23:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021101 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Demethylolivomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Demethylolivomycin B is found in Streptomyces. Based on a literature review very few articles have been published on 6-{[6-({4-[(4-{[5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-7-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-4,10-dihydroxy-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-2-methyloxan-3-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021101 (Demethylolivomycin B)
Mrv1652307042107573D
159166 0 0 0 0 999 V2000
2.6944 -3.5818 5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 -3.3291 4.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 -2.9954 3.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6509 -4.0109 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 -4.7147 3.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 -4.3947 1.2888 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5251 -5.8745 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -4.1782 0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1582 -2.7733 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -4.9679 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 -1.5603 3.2864 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3233 -1.3205 3.7497 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1640 -0.4738 2.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 -0.6990 2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 0.1562 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5583 -0.0926 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3151 0.7076 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5836 0.3956 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6934 0.8883 -0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6233 -0.2092 -0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8467 0.2216 -1.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8152 0.5651 -0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8999 -0.2771 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0286 -1.1708 0.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6760 -0.3979 1.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7547 -1.1356 3.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9898 0.1536 1.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1598 1.4810 1.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1794 0.0422 0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7441 -1.2723 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0548 0.3843 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5558 1.2736 -2.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7569 1.8593 -2.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2227 1.6442 -3.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4691 2.2086 -4.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5149 0.8880 -4.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5169 2.2448 -1.7761 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0429 3.1131 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 1.6142 -1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 1.7968 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 2.0548 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 3.1447 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 1.2449 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 1.4621 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 2.5280 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 0.5989 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 0.7184 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 1.8123 2.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 -0.5576 2.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8937 -0.8539 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 -0.6976 0.6132 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3200 0.5911 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4297 0.3322 -1.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3509 -0.5220 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6601 -0.1127 -0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3928 -0.9389 -1.7593 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8529 -1.0044 -1.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3332 0.2672 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3960 0.6050 -1.9807 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0498 1.9014 -2.6598 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3852 3.0864 -1.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0179 4.3685 -2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6901 2.8957 -0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8834 3.0608 -1.5243 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1374 3.3290 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9341 4.4211 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2128 4.7268 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4258 5.1581 -0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4006 1.6544 -1.8557 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8559 1.5336 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5680 0.7717 -1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9246 -1.7420 0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6369 -3.0755 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 -1.1604 0.9156 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7661 -2.1548 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4096 0.0359 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -0.5819 -2.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7203 0.1495 -2.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 -1.7778 -1.4742 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7658 -1.8582 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5191 -1.7402 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 -2.6653 5.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -3.8833 6.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 -4.4234 4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 -3.0800 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -4.0878 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -6.1075 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 -4.5412 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 -2.4505 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -2.6875 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 -2.0420 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -5.8944 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 -1.2866 4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -2.2884 3.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 -0.8074 4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.5419 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -0.9415 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1453 1.6830 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1243 -0.9902 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8666 -0.8146 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2467 -0.6743 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7241 -1.0148 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0107 -1.4632 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5607 -2.1119 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9989 0.4737 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6561 -1.4984 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8034 -0.4212 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5311 2.0413 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9489 0.8321 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0952 -1.7584 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7328 -1.1574 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9396 -1.9558 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1598 0.6781 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9469 2.9352 -3.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2802 2.5557 -5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1666 1.3223 -4.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2942 2.9387 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5767 4.0240 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7842 2.6451 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2086 3.5917 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 2.4606 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 3.7371 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 2.8462 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 -0.2081 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -0.5400 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 1.4295 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 0.9205 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 1.2079 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5739 0.9066 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 -0.4568 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0476 -1.9897 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3742 -1.6065 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6026 -0.2257 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9545 1.9858 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5685 1.9768 -3.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1076 4.8127 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8298 4.1757 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8348 5.1292 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3692 2.6543 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3524 3.7625 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8255 3.8815 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7200 5.6893 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2424 4.7436 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4257 1.4763 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1988 0.4802 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0002 1.9561 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5107 2.1469 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8985 -1.5335 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3999 -3.4776 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3393 -0.8896 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 -1.6114 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 -2.9090 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3418 -2.6623 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 -0.8527 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -0.1534 -3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 -2.7172 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 -2.1340 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 -0.8447 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -2.5818 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
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24 25 1 0 0 0 0
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29 30 1 0 0 0 0
29 31 1 0 0 0 0
21 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
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43 44 1 0 0 0 0
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46 47 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 1 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
64 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
57 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
53 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
49 11 1 0 0 0 0
81 51 1 0 0 0 0
46 13 1 0 0 0 0
76 55 1 0 0 0 0
43 15 1 0 0 0 0
71 59 1 0 0 0 0
39 19 1 0 0 0 0
31 23 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
3 85 1 6 0 0 0
6 86 1 6 0 0 0
7 87 1 0 0 0 0
8 88 1 1 0 0 0
9 89 1 0 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
10 92 1 0 0 0 0
11 93 1 1 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
14 96 1 0 0 0 0
16 97 1 0 0 0 0
19 98 1 1 0 0 0
20 99 1 0 0 0 0
20100 1 0 0 0 0
21101 1 6 0 0 0
23102 1 6 0 0 0
24103 1 0 0 0 0
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25105 1 1 0 0 0
26106 1 0 0 0 0
27107 1 1 0 0 0
28108 1 0 0 0 0
29109 1 6 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
32113 1 6 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
35116 1 0 0 0 0
37117 1 6 0 0 0
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38120 1 0 0 0 0
40121 1 0 0 0 0
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56131 1 0 0 0 0
57132 1 6 0 0 0
59133 1 6 0 0 0
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60135 1 0 0 0 0
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62138 1 0 0 0 0
63139 1 0 0 0 0
64140 1 6 0 0 0
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67142 1 0 0 0 0
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72148 1 1 0 0 0
73149 1 0 0 0 0
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75151 1 0 0 0 0
75152 1 0 0 0 0
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77154 1 6 0 0 0
78155 1 0 0 0 0
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80157 1 0 0 0 0
80158 1 0 0 0 0
80159 1 0 0 0 0
M END
3D MOL for NP0021101 (Demethylolivomycin B)
RDKit 3D
159166 0 0 0 0 0 0 0 0999 V2000
2.6944 -3.5818 5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 -3.3291 4.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 -2.9954 3.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6509 -4.0109 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 -4.7147 3.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 -4.3947 1.2888 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5251 -5.8745 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -4.1782 0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1582 -2.7733 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -4.9679 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 -1.5603 3.2864 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3233 -1.3205 3.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1640 -0.4738 2.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 -0.6990 2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 0.1562 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5583 -0.0926 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3151 0.7076 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5836 0.3956 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6934 0.8883 -0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6233 -0.2092 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8467 0.2216 -1.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8152 0.5651 -0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8999 -0.2771 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0286 -1.1708 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6760 -0.3979 1.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7547 -1.1356 3.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9898 0.1536 1.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1598 1.4810 1.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1794 0.0422 0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7441 -1.2723 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0548 0.3843 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5558 1.2736 -2.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7569 1.8593 -2.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2227 1.6442 -3.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4691 2.2086 -4.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5149 0.8880 -4.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5169 2.2448 -1.7761 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0429 3.1131 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 1.6142 -1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 1.7968 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 2.0548 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 3.1447 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 1.2449 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 1.4621 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 2.5280 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 0.5989 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 0.7184 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 1.8123 2.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 -0.5576 2.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8937 -0.8539 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 -0.6976 0.6132 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3200 0.5911 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 0.3322 -1.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3509 -0.5220 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6601 -0.1127 -0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3928 -0.9389 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8529 -1.0044 -1.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3332 0.2672 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3960 0.6050 -1.9807 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0498 1.9014 -2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3852 3.0864 -1.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0179 4.3685 -2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6901 2.8957 -0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8834 3.0608 -1.5243 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1374 3.3290 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9341 4.4211 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2128 4.7268 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4258 5.1581 -0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4006 1.6544 -1.8557 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8559 1.5336 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5680 0.7717 -1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9246 -1.7420 0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6369 -3.0755 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 -1.1604 0.9156 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7661 -2.1548 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4096 0.0359 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -0.5819 -2.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7203 0.1495 -2.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 -1.7778 -1.4742 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7658 -1.8582 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5191 -1.7402 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 -2.6653 5.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -3.8833 6.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 -4.4234 4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 -3.0800 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -4.0878 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -6.1075 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 -4.5412 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 -2.4505 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -2.6875 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 -2.0420 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -5.8944 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 -1.2866 4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -2.2884 3.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 -0.8074 4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.5419 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -0.9415 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1453 1.6830 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1243 -0.9902 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8666 -0.8146 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2467 -0.6743 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7241 -1.0148 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0107 -1.4632 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5607 -2.1119 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9989 0.4737 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6561 -1.4984 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8034 -0.4212 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5311 2.0413 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9489 0.8321 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0952 -1.7584 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7328 -1.1574 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9396 -1.9558 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1598 0.6781 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9469 2.9352 -3.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2802 2.5557 -5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1666 1.3223 -4.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2942 2.9387 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5767 4.0240 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7842 2.6451 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2086 3.5917 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 2.4606 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 3.7371 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 2.8462 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 -0.2081 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -0.5400 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 1.4295 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 0.9205 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 1.2079 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5739 0.9066 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 -0.4568 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0476 -1.9897 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3742 -1.6065 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6026 -0.2257 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9545 1.9858 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5685 1.9768 -3.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1076 4.8127 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8298 4.1757 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8348 5.1292 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3692 2.6543 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3524 3.7625 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8255 3.8815 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7200 5.6893 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2424 4.7436 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4257 1.4763 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1988 0.4802 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0002 1.9561 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5107 2.1469 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8985 -1.5335 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3999 -3.4776 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3393 -0.8896 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 -1.6114 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 -2.9090 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3418 -2.6623 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 -0.8527 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -0.1534 -3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 -2.7172 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 -2.1340 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 -0.8447 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -2.5818 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
3 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
21 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 1 0
37 39 1 0
17 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 1
61 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 2 0
64 69 1 0
69 70 1 0
69 71 1 0
57 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
53 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 1 0
49 11 1 0
81 51 1 0
46 13 1 0
76 55 1 0
43 15 1 0
71 59 1 0
39 19 1 0
31 23 1 0
1 82 1 0
1 83 1 0
1 84 1 0
3 85 1 6
6 86 1 6
7 87 1 0
8 88 1 1
9 89 1 0
9 90 1 0
9 91 1 0
10 92 1 0
11 93 1 1
12 94 1 0
12 95 1 0
14 96 1 0
16 97 1 0
19 98 1 1
20 99 1 0
20100 1 0
21101 1 6
23102 1 6
24103 1 0
24104 1 0
25105 1 1
26106 1 0
27107 1 1
28108 1 0
29109 1 6
30110 1 0
30111 1 0
30112 1 0
32113 1 6
35114 1 0
35115 1 0
35116 1 0
37117 1 6
38118 1 0
38119 1 0
38120 1 0
40121 1 0
42122 1 0
45123 1 0
49124 1 1
51125 1 1
52126 1 0
52127 1 0
53128 1 6
55129 1 6
56130 1 0
56131 1 0
57132 1 6
59133 1 6
60134 1 0
60135 1 0
62136 1 0
62137 1 0
62138 1 0
63139 1 0
64140 1 6
67141 1 0
67142 1 0
67143 1 0
69144 1 6
70145 1 0
70146 1 0
70147 1 0
72148 1 1
73149 1 0
74150 1 1
75151 1 0
75152 1 0
75153 1 0
77154 1 6
78155 1 0
79156 1 6
80157 1 0
80158 1 0
80159 1 0
M END
3D SDF for NP0021101 (Demethylolivomycin B)
Mrv1652307042107573D
159166 0 0 0 0 999 V2000
2.6944 -3.5818 5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 -3.3291 4.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 -2.9954 3.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6509 -4.0109 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 -4.7147 3.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 -4.3947 1.2888 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5251 -5.8745 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -4.1782 0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1582 -2.7733 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -4.9679 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 -1.5603 3.2864 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3233 -1.3205 3.7497 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1640 -0.4738 2.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 -0.6990 2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 0.1562 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5583 -0.0926 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3151 0.7076 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5836 0.3956 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6934 0.8883 -0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6233 -0.2092 -0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8467 0.2216 -1.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8152 0.5651 -0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8999 -0.2771 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0286 -1.1708 0.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6760 -0.3979 1.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7547 -1.1356 3.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9898 0.1536 1.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1598 1.4810 1.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1794 0.0422 0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7441 -1.2723 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0548 0.3843 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5558 1.2736 -2.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7569 1.8593 -2.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2227 1.6442 -3.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4691 2.2086 -4.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5149 0.8880 -4.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5169 2.2448 -1.7761 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0429 3.1131 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 1.6142 -1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 1.7968 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 2.0548 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 3.1447 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 1.2449 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 1.4621 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 2.5280 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 0.5989 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 0.7184 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 1.8123 2.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 -0.5576 2.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8937 -0.8539 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 -0.6976 0.6132 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3200 0.5911 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4297 0.3322 -1.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3509 -0.5220 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6601 -0.1127 -0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3928 -0.9389 -1.7593 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8529 -1.0044 -1.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3332 0.2672 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3960 0.6050 -1.9807 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0498 1.9014 -2.6598 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3852 3.0864 -1.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0179 4.3685 -2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6901 2.8957 -0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8834 3.0608 -1.5243 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1374 3.3290 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9341 4.4211 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2128 4.7268 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4258 5.1581 -0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4006 1.6544 -1.8557 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8559 1.5336 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5680 0.7717 -1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9246 -1.7420 0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6369 -3.0755 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 -1.1604 0.9156 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7661 -2.1548 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4096 0.0359 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -0.5819 -2.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7203 0.1495 -2.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 -1.7778 -1.4742 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7658 -1.8582 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5191 -1.7402 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 -2.6653 5.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -3.8833 6.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 -4.4234 4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 -3.0800 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -4.0878 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -6.1075 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 -4.5412 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 -2.4505 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -2.6875 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 -2.0420 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -5.8944 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 -1.2866 4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -2.2884 3.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 -0.8074 4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.5419 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -0.9415 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1453 1.6830 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1243 -0.9902 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8666 -0.8146 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2467 -0.6743 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7241 -1.0148 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0107 -1.4632 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5607 -2.1119 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9989 0.4737 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6561 -1.4984 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8034 -0.4212 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5311 2.0413 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9489 0.8321 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0952 -1.7584 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7328 -1.1574 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9396 -1.9558 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1598 0.6781 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9469 2.9352 -3.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2802 2.5557 -5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1666 1.3223 -4.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2942 2.9387 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5767 4.0240 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7842 2.6451 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2086 3.5917 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 2.4606 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 3.7371 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 2.8462 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 -0.2081 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -0.5400 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 1.4295 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 0.9205 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 1.2079 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5739 0.9066 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 -0.4568 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0476 -1.9897 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3742 -1.6065 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6026 -0.2257 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9545 1.9858 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5685 1.9768 -3.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1076 4.8127 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8298 4.1757 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8348 5.1292 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3692 2.6543 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3524 3.7625 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8255 3.8815 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7200 5.6893 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2424 4.7436 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4257 1.4763 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1988 0.4802 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0002 1.9561 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5107 2.1469 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8985 -1.5335 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3999 -3.4776 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3393 -0.8896 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 -1.6114 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 -2.9090 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3418 -2.6623 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 -0.8527 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -0.1534 -3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 -2.7172 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 -2.1340 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 -0.8447 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -2.5818 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
21 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
17 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 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
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 1 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
64 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
57 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
53 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
49 11 1 0 0 0 0
81 51 1 0 0 0 0
46 13 1 0 0 0 0
76 55 1 0 0 0 0
43 15 1 0 0 0 0
71 59 1 0 0 0 0
39 19 1 0 0 0 0
31 23 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
3 85 1 6 0 0 0
6 86 1 6 0 0 0
7 87 1 0 0 0 0
8 88 1 1 0 0 0
9 89 1 0 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
10 92 1 0 0 0 0
11 93 1 1 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
14 96 1 0 0 0 0
16 97 1 0 0 0 0
19 98 1 1 0 0 0
20 99 1 0 0 0 0
20100 1 0 0 0 0
21101 1 6 0 0 0
23102 1 6 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
25105 1 1 0 0 0
26106 1 0 0 0 0
27107 1 1 0 0 0
28108 1 0 0 0 0
29109 1 6 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
32113 1 6 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
35116 1 0 0 0 0
37117 1 6 0 0 0
38118 1 0 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
40121 1 0 0 0 0
42122 1 0 0 0 0
45123 1 0 0 0 0
49124 1 1 0 0 0
51125 1 1 0 0 0
52126 1 0 0 0 0
52127 1 0 0 0 0
53128 1 6 0 0 0
55129 1 6 0 0 0
56130 1 0 0 0 0
56131 1 0 0 0 0
57132 1 6 0 0 0
59133 1 6 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
63139 1 0 0 0 0
64140 1 6 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
69144 1 6 0 0 0
70145 1 0 0 0 0
70146 1 0 0 0 0
70147 1 0 0 0 0
72148 1 1 0 0 0
73149 1 0 0 0 0
74150 1 1 0 0 0
75151 1 0 0 0 0
75152 1 0 0 0 0
75153 1 0 0 0 0
77154 1 6 0 0 0
78155 1 0 0 0 0
79156 1 6 0 0 0
80157 1 0 0 0 0
80158 1 0 0 0 0
80159 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021101
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C6([H])[H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])C3=C([H])C2=C([H])C(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C3([H])[H])C2([H])[H])=C1[H])[C@@]([H])(OC([H])([H])[H])C(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H78O26/c1-20(56)44(61)50(67)52(69-10)31-13-29-11-28-12-30(77-38-18-36(51(24(5)73-38)75-26(7)57)80-37-15-33(60)45(62)21(2)70-37)14-32(59)42(28)48(65)43(29)49(66)53(31)81-40-17-34(46(63)23(4)72-40)78-39-16-35(47(64)22(3)71-39)79-41-19-55(9,68)54(25(6)74-41)76-27(8)58/h11-12,14,20-25,31,33-41,44-47,51-54,56,59-65,68H,13,15-19H2,1-10H3/t20-,21+,22+,23+,24-,25-,31+,33+,34-,35-,36-,37+,38-,39-,40-,41+,44+,45+,46-,47-,51+,52-,53-,54+,55-/m1/s1
> <INCHI_KEY>
OWKNXUZSQLJLDM-UHFFFAOYSA-N
> <FORMULA>
C55H78O26
> <MOLECULAR_WEIGHT>
1155.203
> <EXACT_MASS>
1154.478132632
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
119.36586234840212
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,6R)-6-{[(6R)-6-{[(2R,4R,5R,6S)-4-{[(2R,4R,5R,6S)-4-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate
> <ALOGPS_LOGP>
1.10
> <JCHEM_LOGP>
2.4417203140000003
> <ALOGPS_LOGS>
-3.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.909033516321152
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.721021585233758
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2525594080810514
> <JCHEM_POLAR_SURFACE_AREA>
370.34000000000003
> <JCHEM_REFRACTIVITY>
270.27090000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.56e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,6R)-6-{[(6R)-6-{[(2R,4R,5R,6S)-4-{[(2R,4R,5R,6S)-4-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy}-4-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021101 (Demethylolivomycin B)
RDKit 3D
159166 0 0 0 0 0 0 0 0999 V2000
2.6944 -3.5818 5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 -3.3291 4.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 -2.9954 3.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6509 -4.0109 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 -4.7147 3.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 -4.3947 1.2888 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5251 -5.8745 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -4.1782 0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1582 -2.7733 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -4.9679 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 -1.5603 3.2864 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3233 -1.3205 3.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1640 -0.4738 2.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 -0.6990 2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 0.1562 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5583 -0.0926 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3151 0.7076 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5836 0.3956 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6934 0.8883 -0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6233 -0.2092 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8467 0.2216 -1.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8152 0.5651 -0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8999 -0.2771 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0286 -1.1708 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6760 -0.3979 1.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7547 -1.1356 3.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9898 0.1536 1.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1598 1.4810 1.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1794 0.0422 0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7441 -1.2723 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0548 0.3843 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5558 1.2736 -2.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7569 1.8593 -2.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2227 1.6442 -3.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4691 2.2086 -4.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5149 0.8880 -4.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5169 2.2448 -1.7761 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0429 3.1131 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 1.6142 -1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 1.7968 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 2.0548 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 3.1447 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 1.2449 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 1.4621 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 2.5280 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 0.5989 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 0.7184 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 1.8123 2.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 -0.5576 2.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8937 -0.8539 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 -0.6976 0.6132 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3200 0.5911 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 0.3322 -1.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3509 -0.5220 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6601 -0.1127 -0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3928 -0.9389 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8529 -1.0044 -1.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3332 0.2672 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3960 0.6050 -1.9807 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0498 1.9014 -2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3852 3.0864 -1.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0179 4.3685 -2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6901 2.8957 -0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8834 3.0608 -1.5243 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1374 3.3290 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9341 4.4211 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2128 4.7268 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4258 5.1581 -0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4006 1.6544 -1.8557 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8559 1.5336 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5680 0.7717 -1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9246 -1.7420 0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6369 -3.0755 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 -1.1604 0.9156 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7661 -2.1548 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4096 0.0359 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -0.5819 -2.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7203 0.1495 -2.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 -1.7778 -1.4742 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7658 -1.8582 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5191 -1.7402 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 -2.6653 5.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -3.8833 6.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 -4.4234 4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 -3.0800 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -4.0878 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -6.1075 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 -4.5412 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 -2.4505 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -2.6875 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 -2.0420 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -5.8944 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 -1.2866 4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -2.2884 3.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 -0.8074 4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.5419 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -0.9415 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1453 1.6830 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1243 -0.9902 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8666 -0.8146 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2467 -0.6743 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7241 -1.0148 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0107 -1.4632 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5607 -2.1119 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9989 0.4737 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6561 -1.4984 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8034 -0.4212 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5311 2.0413 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9489 0.8321 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0952 -1.7584 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7328 -1.1574 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9396 -1.9558 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1598 0.6781 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9469 2.9352 -3.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2802 2.5557 -5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1666 1.3223 -4.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2942 2.9387 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5767 4.0240 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7842 2.6451 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2086 3.5917 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 2.4606 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 3.7371 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 2.8462 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 -0.2081 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -0.5400 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 1.4295 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 0.9205 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 1.2079 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5739 0.9066 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 -0.4568 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0476 -1.9897 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3742 -1.6065 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6026 -0.2257 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9545 1.9858 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5685 1.9768 -3.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1076 4.8127 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8298 4.1757 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8348 5.1292 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3692 2.6543 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3524 3.7625 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8255 3.8815 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7200 5.6893 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2424 4.7436 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4257 1.4763 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1988 0.4802 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0002 1.9561 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5107 2.1469 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8985 -1.5335 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3999 -3.4776 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3393 -0.8896 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 -1.6114 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 -2.9090 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3418 -2.6623 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 -0.8527 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -0.1534 -3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 -2.7172 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 -2.1340 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 -0.8447 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -2.5818 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
3 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
21 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 1 0
37 39 1 0
17 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 1
61 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 2 0
64 69 1 0
69 70 1 0
69 71 1 0
57 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
53 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 1 0
49 11 1 0
81 51 1 0
46 13 1 0
76 55 1 0
43 15 1 0
71 59 1 0
39 19 1 0
31 23 1 0
1 82 1 0
1 83 1 0
1 84 1 0
3 85 1 6
6 86 1 6
7 87 1 0
8 88 1 1
9 89 1 0
9 90 1 0
9 91 1 0
10 92 1 0
11 93 1 1
12 94 1 0
12 95 1 0
14 96 1 0
16 97 1 0
19 98 1 1
20 99 1 0
20100 1 0
21101 1 6
23102 1 6
24103 1 0
24104 1 0
25105 1 1
26106 1 0
27107 1 1
28108 1 0
29109 1 6
30110 1 0
30111 1 0
30112 1 0
32113 1 6
35114 1 0
35115 1 0
35116 1 0
37117 1 6
38118 1 0
38119 1 0
38120 1 0
40121 1 0
42122 1 0
45123 1 0
49124 1 1
51125 1 1
52126 1 0
52127 1 0
53128 1 6
55129 1 6
56130 1 0
56131 1 0
57132 1 6
59133 1 6
60134 1 0
60135 1 0
62136 1 0
62137 1 0
62138 1 0
63139 1 0
64140 1 6
67141 1 0
67142 1 0
67143 1 0
69144 1 6
70145 1 0
70146 1 0
70147 1 0
72148 1 1
73149 1 0
74150 1 1
75151 1 0
75152 1 0
75153 1 0
77154 1 6
78155 1 0
79156 1 6
80157 1 0
80158 1 0
80159 1 0
M END
PDB for NP0021101 (Demethylolivomycin B)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 2.694 -3.582 5.172 0.00 0.00 C+0 HETATM 2 O UNK 0 1.421 -3.329 4.710 0.00 0.00 O+0 HETATM 3 C UNK 0 1.497 -2.995 3.253 0.00 0.00 C+0 HETATM 4 C UNK 0 0.651 -4.011 2.672 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.036 -4.715 3.482 0.00 0.00 O+0 HETATM 6 C UNK 0 0.451 -4.395 1.289 0.00 0.00 C+0 HETATM 7 O UNK 0 0.525 -5.875 1.363 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.977 -4.178 0.758 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.158 -2.773 0.315 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.996 -4.968 -0.430 0.00 0.00 O+0 HETATM 11 C UNK 0 1.073 -1.560 3.286 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.323 -1.321 3.750 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.164 -0.474 2.873 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.497 -0.699 2.665 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.215 0.156 1.853 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.558 -0.093 1.574 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.315 0.708 0.722 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.584 0.396 0.486 0.00 0.00 O+0 HETATM 19 C UNK 0 -7.693 0.888 -0.124 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.623 -0.209 -0.454 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.847 0.222 -1.158 0.00 0.00 C+0 HETATM 22 O UNK 0 -10.815 0.565 -0.230 0.00 0.00 O+0 HETATM 23 C UNK 0 -11.900 -0.277 -0.365 0.00 0.00 C+0 HETATM 24 C UNK 0 -12.029 -1.171 0.854 0.00 0.00 C+0 HETATM 25 C UNK 0 -12.676 -0.398 1.956 0.00 0.00 C+0 HETATM 26 O UNK 0 -12.755 -1.136 3.143 0.00 0.00 O+0 HETATM 27 C UNK 0 -13.990 0.154 1.507 0.00 0.00 C+0 HETATM 28 O UNK 0 -14.160 1.481 1.914 0.00 0.00 O+0 HETATM 29 C UNK 0 -14.179 0.042 0.006 0.00 0.00 C+0 HETATM 30 C UNK 0 -14.744 -1.272 -0.402 0.00 0.00 C+0 HETATM 31 O UNK 0 -13.055 0.384 -0.701 0.00 0.00 O+0 HETATM 32 C UNK 0 -9.556 1.274 -2.192 0.00 0.00 C+0 HETATM 33 O UNK 0 -10.757 1.859 -2.680 0.00 0.00 O+0 HETATM 34 C UNK 0 -11.223 1.644 -3.958 0.00 0.00 C+0 HETATM 35 C UNK 0 -12.469 2.209 -4.533 0.00 0.00 C+0 HETATM 36 O UNK 0 -10.515 0.888 -4.705 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.517 2.245 -1.776 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.043 3.113 -0.663 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.349 1.614 -1.322 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.706 1.797 0.134 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.373 2.055 0.399 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.747 3.145 -0.187 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.638 1.245 1.241 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.292 1.462 1.458 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.671 2.528 0.873 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.565 0.599 2.269 0.00 0.00 C+0 HETATM 47 C UNK 0 0.876 0.718 2.400 0.00 0.00 C+0 HETATM 48 O UNK 0 1.400 1.812 2.491 0.00 0.00 O+0 HETATM 49 C UNK 0 1.717 -0.558 2.417 0.00 0.00 C+0 HETATM 50 O UNK 0 1.894 -0.854 1.123 0.00 0.00 O+0 HETATM 51 C UNK 0 3.163 -0.698 0.613 0.00 0.00 C+0 HETATM 52 C UNK 0 3.320 0.591 -0.187 0.00 0.00 C+0 HETATM 53 C UNK 0 4.430 0.332 -1.167 0.00 0.00 C+0 HETATM 54 O UNK 0 5.351 -0.522 -0.562 0.00 0.00 O+0 HETATM 55 C UNK 0 6.660 -0.113 -0.722 0.00 0.00 C+0 HETATM 56 C UNK 0 7.393 -0.939 -1.759 0.00 0.00 C+0 HETATM 57 C UNK 0 8.853 -1.004 -1.314 0.00 0.00 C+0 HETATM 58 O UNK 0 9.333 0.267 -1.136 0.00 0.00 O+0 HETATM 59 C UNK 0 10.396 0.605 -1.981 0.00 0.00 C+0 HETATM 60 C UNK 0 10.050 1.901 -2.660 0.00 0.00 C+0 HETATM 61 C UNK 0 10.385 3.086 -1.755 0.00 0.00 C+0 HETATM 62 C UNK 0 10.018 4.369 -2.421 0.00 0.00 C+0 HETATM 63 O UNK 0 9.690 2.896 -0.561 0.00 0.00 O+0 HETATM 64 C UNK 0 11.883 3.061 -1.524 0.00 0.00 C+0 HETATM 65 O UNK 0 12.137 3.329 -0.144 0.00 0.00 O+0 HETATM 66 C UNK 0 12.934 4.421 0.184 0.00 0.00 C+0 HETATM 67 C UNK 0 13.213 4.727 1.629 0.00 0.00 C+0 HETATM 68 O UNK 0 13.426 5.158 -0.667 0.00 0.00 O+0 HETATM 69 C UNK 0 12.401 1.654 -1.856 0.00 0.00 C+0 HETATM 70 C UNK 0 13.856 1.534 -1.389 0.00 0.00 C+0 HETATM 71 O UNK 0 11.568 0.772 -1.219 0.00 0.00 O+0 HETATM 72 C UNK 0 8.925 -1.742 0.017 0.00 0.00 C+0 HETATM 73 O UNK 0 8.637 -3.075 -0.173 0.00 0.00 O+0 HETATM 74 C UNK 0 7.859 -1.160 0.916 0.00 0.00 C+0 HETATM 75 C UNK 0 6.766 -2.155 1.209 0.00 0.00 C+0 HETATM 76 O UNK 0 7.410 0.036 0.392 0.00 0.00 O+0 HETATM 77 C UNK 0 3.767 -0.582 -2.234 0.00 0.00 C+0 HETATM 78 O UNK 0 2.720 0.150 -2.732 0.00 0.00 O+0 HETATM 79 C UNK 0 3.266 -1.778 -1.474 0.00 0.00 C+0 HETATM 80 C UNK 0 1.766 -1.858 -1.688 0.00 0.00 C+0 HETATM 81 O UNK 0 3.519 -1.740 -0.141 0.00 0.00 O+0 HETATM 82 H UNK 0 3.303 -2.665 5.018 0.00 0.00 H+0 HETATM 83 H UNK 0 2.616 -3.883 6.234 0.00 0.00 H+0 HETATM 84 H UNK 0 3.157 -4.423 4.579 0.00 0.00 H+0 HETATM 85 H UNK 0 2.566 -3.080 3.041 0.00 0.00 H+0 HETATM 86 H UNK 0 1.156 -4.088 0.539 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.338 -6.107 1.802 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.688 -4.541 1.501 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.224 -2.450 0.468 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.022 -2.688 -0.808 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.500 -2.042 0.763 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.291 -5.894 -0.186 0.00 0.00 H+0 HETATM 93 H UNK 0 1.627 -1.287 4.381 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.846 -2.288 3.896 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.351 -0.807 4.752 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.973 -1.542 3.139 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.025 -0.942 2.045 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.145 1.683 0.482 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.124 -0.990 -1.112 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.867 -0.815 0.475 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.247 -0.674 -1.755 0.00 0.00 H+0 HETATM 102 H UNK 0 -11.724 -1.015 -1.211 0.00 0.00 H+0 HETATM 103 H UNK 0 -11.011 -1.463 1.162 0.00 0.00 H+0 HETATM 104 H UNK 0 -12.561 -2.112 0.608 0.00 0.00 H+0 HETATM 105 H UNK 0 -11.999 0.474 2.179 0.00 0.00 H+0 HETATM 106 H UNK 0 -13.656 -1.498 3.326 0.00 0.00 H+0 HETATM 107 H UNK 0 -14.803 -0.421 1.985 0.00 0.00 H+0 HETATM 108 H UNK 0 -13.531 2.041 1.389 0.00 0.00 H+0 HETATM 109 H UNK 0 -14.949 0.832 -0.237 0.00 0.00 H+0 HETATM 110 H UNK 0 -14.095 -1.758 -1.185 0.00 0.00 H+0 HETATM 111 H UNK 0 -15.733 -1.157 -0.920 0.00 0.00 H+0 HETATM 112 H UNK 0 -14.940 -1.956 0.457 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.160 0.678 -3.090 0.00 0.00 H+0 HETATM 114 H UNK 0 -12.947 2.935 -3.886 0.00 0.00 H+0 HETATM 115 H UNK 0 -12.280 2.556 -5.568 0.00 0.00 H+0 HETATM 116 H UNK 0 -13.167 1.322 -4.650 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.294 2.939 -2.618 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.577 4.024 -1.098 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.784 2.645 -0.022 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.209 3.592 -0.076 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.269 2.461 -0.548 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.274 3.737 -0.804 0.00 0.00 H+0 HETATM 123 H UNK 0 0.258 2.846 0.896 0.00 0.00 H+0 HETATM 124 H UNK 0 2.663 -0.208 2.925 0.00 0.00 H+0 HETATM 125 H UNK 0 3.872 -0.540 1.473 0.00 0.00 H+0 HETATM 126 H UNK 0 3.663 1.430 0.453 0.00 0.00 H+0 HETATM 127 H UNK 0 2.395 0.921 -0.661 0.00 0.00 H+0 HETATM 128 H UNK 0 4.866 1.208 -1.648 0.00 0.00 H+0 HETATM 129 H UNK 0 6.574 0.907 -1.232 0.00 0.00 H+0 HETATM 130 H UNK 0 7.408 -0.457 -2.769 0.00 0.00 H+0 HETATM 131 H UNK 0 7.048 -1.990 -1.812 0.00 0.00 H+0 HETATM 132 H UNK 0 9.374 -1.607 -2.074 0.00 0.00 H+0 HETATM 133 H UNK 0 10.603 -0.226 -2.677 0.00 0.00 H+0 HETATM 134 H UNK 0 8.954 1.986 -2.883 0.00 0.00 H+0 HETATM 135 H UNK 0 10.569 1.977 -3.628 0.00 0.00 H+0 HETATM 136 H UNK 0 9.108 4.813 -1.960 0.00 0.00 H+0 HETATM 137 H UNK 0 9.830 4.176 -3.497 0.00 0.00 H+0 HETATM 138 H UNK 0 10.835 5.129 -2.273 0.00 0.00 H+0 HETATM 139 H UNK 0 10.369 2.654 0.129 0.00 0.00 H+0 HETATM 140 H UNK 0 12.352 3.763 -2.201 0.00 0.00 H+0 HETATM 141 H UNK 0 13.825 3.882 2.060 0.00 0.00 H+0 HETATM 142 H UNK 0 13.720 5.689 1.743 0.00 0.00 H+0 HETATM 143 H UNK 0 12.242 4.744 2.158 0.00 0.00 H+0 HETATM 144 H UNK 0 12.426 1.476 -2.950 0.00 0.00 H+0 HETATM 145 H UNK 0 14.199 0.480 -1.491 0.00 0.00 H+0 HETATM 146 H UNK 0 14.000 1.956 -0.379 0.00 0.00 H+0 HETATM 147 H UNK 0 14.511 2.147 -2.070 0.00 0.00 H+0 HETATM 148 H UNK 0 9.899 -1.534 0.453 0.00 0.00 H+0 HETATM 149 H UNK 0 9.400 -3.478 -0.670 0.00 0.00 H+0 HETATM 150 H UNK 0 8.339 -0.890 1.906 0.00 0.00 H+0 HETATM 151 H UNK 0 5.965 -1.611 1.776 0.00 0.00 H+0 HETATM 152 H UNK 0 7.173 -2.909 1.956 0.00 0.00 H+0 HETATM 153 H UNK 0 6.342 -2.662 0.345 0.00 0.00 H+0 HETATM 154 H UNK 0 4.525 -0.853 -3.002 0.00 0.00 H+0 HETATM 155 H UNK 0 2.369 -0.153 -3.583 0.00 0.00 H+0 HETATM 156 H UNK 0 3.693 -2.717 -1.950 0.00 0.00 H+0 HETATM 157 H UNK 0 1.335 -2.134 -0.717 0.00 0.00 H+0 HETATM 158 H UNK 0 1.386 -0.845 -1.912 0.00 0.00 H+0 HETATM 159 H UNK 0 1.507 -2.582 -2.496 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 CONECT 3 2 4 11 85 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 86 CONECT 7 6 87 CONECT 8 6 9 10 88 CONECT 9 8 89 90 91 CONECT 10 8 92 CONECT 11 3 12 49 93 CONECT 12 11 13 94 95 CONECT 13 12 14 46 CONECT 14 13 15 96 CONECT 15 14 16 43 CONECT 16 15 17 97 CONECT 17 16 18 40 CONECT 18 17 19 CONECT 19 18 20 39 98 CONECT 20 19 21 99 100 CONECT 21 20 22 32 101 CONECT 22 21 23 CONECT 23 22 24 31 102 CONECT 24 23 25 103 104 CONECT 25 24 26 27 105 CONECT 26 25 106 CONECT 27 25 28 29 107 CONECT 28 27 108 CONECT 29 27 30 31 109 CONECT 30 29 110 111 112 CONECT 31 29 23 CONECT 32 21 33 37 113 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 114 115 116 CONECT 36 34 CONECT 37 32 38 39 117 CONECT 38 37 118 119 120 CONECT 39 37 19 CONECT 40 17 41 121 CONECT 41 40 42 43 CONECT 42 41 122 CONECT 43 41 44 15 CONECT 44 43 45 46 CONECT 45 44 123 CONECT 46 44 47 13 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 11 124 CONECT 50 49 51 CONECT 51 50 52 81 125 CONECT 52 51 53 126 127 CONECT 53 52 54 77 128 CONECT 54 53 55 CONECT 55 54 56 76 129 CONECT 56 55 57 130 131 CONECT 57 56 58 72 132 CONECT 58 57 59 CONECT 59 58 60 71 133 CONECT 60 59 61 134 135 CONECT 61 60 62 63 64 CONECT 62 61 136 137 138 CONECT 63 61 139 CONECT 64 61 65 69 140 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 141 142 143 CONECT 68 66 CONECT 69 64 70 71 144 CONECT 70 69 145 146 147 CONECT 71 69 59 CONECT 72 57 73 74 148 CONECT 73 72 149 CONECT 74 72 75 76 150 CONECT 75 74 151 152 153 CONECT 76 74 55 CONECT 77 53 78 79 154 CONECT 78 77 155 CONECT 79 77 80 81 156 CONECT 80 79 157 158 159 CONECT 81 79 51 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 3 CONECT 86 6 CONECT 87 7 CONECT 88 8 CONECT 89 9 CONECT 90 9 CONECT 91 9 CONECT 92 10 CONECT 93 11 CONECT 94 12 CONECT 95 12 CONECT 96 14 CONECT 97 16 CONECT 98 19 CONECT 99 20 CONECT 100 20 CONECT 101 21 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 25 CONECT 106 26 CONECT 107 27 CONECT 108 28 CONECT 109 29 CONECT 110 30 CONECT 111 30 CONECT 112 30 CONECT 113 32 CONECT 114 35 CONECT 115 35 CONECT 116 35 CONECT 117 37 CONECT 118 38 CONECT 119 38 CONECT 120 38 CONECT 121 40 CONECT 122 42 CONECT 123 45 CONECT 124 49 CONECT 125 51 CONECT 126 52 CONECT 127 52 CONECT 128 53 CONECT 129 55 CONECT 130 56 CONECT 131 56 CONECT 132 57 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 62 CONECT 137 62 CONECT 138 62 CONECT 139 63 CONECT 140 64 CONECT 141 67 CONECT 142 67 CONECT 143 67 CONECT 144 69 CONECT 145 70 CONECT 146 70 CONECT 147 70 CONECT 148 72 CONECT 149 73 CONECT 150 74 CONECT 151 75 CONECT 152 75 CONECT 153 75 CONECT 154 77 CONECT 155 78 CONECT 156 79 CONECT 157 80 CONECT 158 80 CONECT 159 80 MASTER 0 0 0 0 0 0 0 0 159 0 332 0 END SMILES for NP0021101 (Demethylolivomycin B)[H]OC1=C2C(O[H])=C3C(=O)[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C6([H])[H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])C3=C([H])C2=C([H])C(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C3([H])[H])C2([H])[H])=C1[H])[C@@]([H])(OC([H])([H])[H])C(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0021101 (Demethylolivomycin B)InChI=1S/C55H78O26/c1-20(56)44(61)50(67)52(69-10)31-13-29-11-28-12-30(77-38-18-36(51(24(5)73-38)75-26(7)57)80-37-15-33(60)45(62)21(2)70-37)14-32(59)42(28)48(65)43(29)49(66)53(31)81-40-17-34(46(63)23(4)72-40)78-39-16-35(47(64)22(3)71-39)79-41-19-55(9,68)54(25(6)74-41)76-27(8)58/h11-12,14,20-25,31,33-41,44-47,51-54,56,59-65,68H,13,15-19H2,1-10H3/t20-,21+,22+,23+,24-,25-,31+,33+,34-,35-,36-,37+,38-,39-,40-,41+,44+,45+,46-,47-,51+,52-,53-,54+,55-/m1/s1 3D Structure for NP0021101 (Demethylolivomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H78O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1155.2030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1154.47813 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,6R)-6-{[(6R)-6-{[(2R,4R,5R,6S)-4-{[(2R,4R,5R,6S)-4-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,6R)-6-{[(6R)-6-{[(2R,4R,5R,6S)-4-{[(2R,4R,5R,6S)-4-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy}-4-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(C1CC2=C(C(=O)C1OC1CC(OC3CC(OC4CC(C)(O)C(OC(C)=O)C(C)O4)C(O)C(C)O3)C(O)C(C)O1)C(O)=C1C(O)=CC(OC3CC(OC4CC(O)C(O)C(C)O4)C(OC(C)=O)C(C)O3)=CC1=C2)C(=O)C(O)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H78O26/c1-20(56)44(61)50(67)52(69-10)31-13-29-11-28-12-30(77-38-18-36(51(24(5)73-38)75-26(7)57)80-37-15-33(60)45(62)21(2)70-37)14-32(59)42(28)48(65)43(29)49(66)53(31)81-40-17-34(46(63)23(4)72-40)78-39-16-35(47(64)22(3)71-39)79-41-19-55(9,68)54(25(6)74-41)76-27(8)58/h11-12,14,20-25,31,33-41,44-47,51-54,56,59-65,68H,13,15-19H2,1-10H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OWKNXUZSQLJLDM-UHFFFAOYSA-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 | NPA021357 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 2339179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 3081612 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
