Showing NP-Card for Durhamycin B (NP0004276)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:47:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004276 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Durhamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Durhamycin B is found in Actinoplanes durhamensis. Durhamycin B was first documented in 2002 (PMID: 12193009). Based on a literature review very few articles have been published on (2R,3S,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[7-(butan-2-yl)-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004276 (Durhamycin B)
Mrv1652307012117513D
163170 0 0 0 0 999 V2000
7.0803 -3.9868 5.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -3.3166 4.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5250 -2.7782 3.3463 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6212 -1.7695 3.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5470 -2.2106 2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 -1.6118 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 -1.5936 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1537 -1.0795 0.0435 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1684 -0.0297 0.5550 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4903 0.7667 -0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3142 1.8535 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6890 3.0821 -0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7170 3.7918 0.8475 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1770 4.0763 1.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9286 2.9316 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6030 5.1240 0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3422 6.3621 0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7594 5.0678 -1.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6525 5.6020 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3699 3.8112 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9070 -0.0699 -1.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0984 0.2492 -2.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7509 -1.5279 -1.5778 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1535 -2.0978 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9139 -1.9916 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 -1.0828 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7942 -1.1061 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 -0.5778 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -0.6138 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 -1.2048 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -1.7247 1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 -2.2960 2.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 -1.6884 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 -2.2313 2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 -2.7966 3.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 -1.2620 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 -1.0845 1.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 -1.5163 -0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4594 -0.9448 -0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -1.9430 -0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3294 -1.7213 0.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7665 -2.0392 0.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2598 -1.0057 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5430 -0.5792 0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4872 0.8975 0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8501 1.3958 0.8198 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0951 2.6669 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4361 3.5831 1.2380 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4214 4.6720 1.2792 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9361 5.8960 0.5472 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9590 5.6704 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2613 6.3776 1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0557 7.4399 1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9478 5.2157 1.7623 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4299 5.4076 1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7263 4.0583 1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9246 0.4910 0.2993 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1002 1.2556 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3291 1.0249 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5441 1.8023 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4599 0.0663 1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5019 -0.1209 -1.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3882 0.9667 -2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3468 -0.8770 -0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7008 -3.2481 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0888 -4.3291 0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0145 -2.8536 -1.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0655 -2.3461 -2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -1.8236 -1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 -1.0779 -1.6552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0518 -2.1232 -2.5496 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4831 -1.3508 -3.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -1.6426 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -3.0996 -3.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 -2.8386 -4.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 -4.4179 -2.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.0576 -5.4374 -3.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4114 -6.8244 -3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 -5.3724 -4.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 -0.0916 -1.3762 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8664 -4.4064 4.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4891 -3.2254 6.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6285 -4.8217 6.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1732 -4.1080 4.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5178 -2.5414 5.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0701 -3.6609 2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5628 -2.0089 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8773 -1.8157 4.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2728 -0.7183 3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4939 -0.5722 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6948 0.5928 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0076 -0.6260 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4919 1.2540 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6301 3.0455 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2873 3.1110 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 4.7141 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2377 4.4168 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7437 3.0061 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6831 5.1199 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8255 6.2769 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9145 5.7863 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1431 5.4975 -3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9924 6.6137 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5388 4.9185 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9894 0.0936 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6237 0.6919 -3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4251 -2.0447 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1166 -2.8486 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8245 -1.2771 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5712 -2.5092 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5232 -0.6167 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -0.1274 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4671 -2.4451 3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 -2.9947 4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -2.6299 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 -2.9208 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 -2.4245 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2956 -0.7048 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3972 -2.3462 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9163 -1.1431 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0591 1.4364 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8092 1.0382 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9556 1.4986 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4530 3.0651 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0870 4.9254 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5064 4.3317 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1622 6.6939 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8402 5.4754 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8842 6.7798 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8468 7.6627 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5246 5.1259 2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9626 5.3848 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6337 6.3906 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8591 4.6196 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2170 -0.2946 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2189 1.8225 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3643 2.8404 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1216 1.2566 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3557 -0.8028 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9100 1.8927 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9322 0.6510 -3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3440 1.1337 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7623 -3.5306 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1111 -4.1716 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5029 -3.7326 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0686 -2.7939 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6949 -2.5363 -3.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0946 -1.2434 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2758 -0.4991 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 -2.6593 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.0602 -4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 -2.7250 -4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -1.5718 -3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 -4.4449 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -5.5972 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 -5.1797 -4.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -7.3215 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6631 -7.4044 -4.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 -6.7310 -2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -5.8465 -4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 0.1920 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 0.7953 -0.8919 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
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5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
10 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
6 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
30 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
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40 41 1 0 0 0 0
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54 55 1 0 0 0 0
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46 57 1 0 0 0 0
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58 59 1 0 0 0 0
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59 61 2 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
42 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
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38 70 1 0 0 0 0
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78 79 1 0 0 0 0
78 80 1 0 0 0 0
70 81 1 0 0 0 0
34 5 1 0 0 0 0
69 40 1 0 0 0 0
25 8 1 0 0 0 0
33 27 1 0 0 0 0
64 44 1 0 0 0 0
20 12 1 0 0 0 0
81 29 1 0 0 0 0
56 48 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
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 6 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
8 91 1 6 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 6 0 0 0
12 95 1 6 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
14 98 1 1 0 0 0
15 99 1 0 0 0 0
16100 1 6 0 0 0
17101 1 0 0 0 0
18102 1 1 0 0 0
19103 1 0 0 0 0
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19105 1 0 0 0 0
21106 1 6 0 0 0
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24111 1 0 0 0 0
26112 1 0 0 0 0
28113 1 0 0 0 0
32114 1 0 0 0 0
35115 1 0 0 0 0
38116 1 6 0 0 0
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57136 1 1 0 0 0
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73153 1 0 0 0 0
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77156 1 0 0 0 0
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81163 1 0 0 0 0
M END
3D MOL for NP0004276 (Durhamycin B)
RDKit 3D
163170 0 0 0 0 0 0 0 0999 V2000
7.0803 -3.9868 5.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -3.3166 4.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5250 -2.7782 3.3463 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6212 -1.7695 3.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5470 -2.2106 2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 -1.6118 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 -1.5936 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1537 -1.0795 0.0435 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1684 -0.0297 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4903 0.7667 -0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3142 1.8535 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6890 3.0821 -0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7170 3.7918 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1770 4.0763 1.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9286 2.9316 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6030 5.1240 0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3422 6.3621 0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7594 5.0678 -1.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6525 5.6020 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3699 3.8112 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9070 -0.0699 -1.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0984 0.2492 -2.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7509 -1.5279 -1.5778 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1535 -2.0978 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9139 -1.9916 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 -1.0828 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7942 -1.1061 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 -0.5778 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -0.6138 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 -1.2048 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -1.7247 1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 -2.2960 2.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 -1.6884 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 -2.2313 2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 -2.7966 3.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 -1.2620 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 -1.0845 1.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 -1.5163 -0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4594 -0.9448 -0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -1.9430 -0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.7665 -2.0392 0.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.5430 -0.5792 0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.8501 1.3958 0.8198 C 0 0 1 0 0 0 0 0 0 0 0 0
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-9.4361 3.5831 1.2380 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.2613 6.3776 1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.7263 4.0583 1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.2873 3.1110 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 4.7141 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2377 4.4168 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7437 3.0061 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.8255 6.2769 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5232 -0.6167 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -0.1274 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4671 -2.4451 3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 -2.9947 4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9242 -2.6593 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.0602 -4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 -2.7250 -4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0632 0.1920 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 0.7953 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 1 0
10 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
6 26 1 0
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27 28 1 0
28 29 2 0
29 30 1 0
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54 56 1 0
46 57 1 0
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42 65 1 0
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38 70 1 0
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25 8 1 0
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4 88 1 0
4 89 1 0
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8 91 1 6
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24109 1 0
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32114 1 0
35115 1 0
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40117 1 1
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50128 1 6
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78157 1 6
79158 1 0
79159 1 0
79160 1 0
80161 1 0
81162 1 0
81163 1 0
M END
3D SDF for NP0004276 (Durhamycin B)
Mrv1652307012117513D
163170 0 0 0 0 999 V2000
7.0803 -3.9868 5.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -3.3166 4.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5250 -2.7782 3.3463 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6212 -1.7695 3.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5470 -2.2106 2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 -1.6118 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 -1.5936 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1537 -1.0795 0.0435 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1684 -0.0297 0.5550 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4903 0.7667 -0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3142 1.8535 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6890 3.0821 -0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7170 3.7918 0.8475 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1770 4.0763 1.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9286 2.9316 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6030 5.1240 0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3422 6.3621 0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7594 5.0678 -1.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6525 5.6020 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3699 3.8112 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9070 -0.0699 -1.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0984 0.2492 -2.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7509 -1.5279 -1.5778 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1535 -2.0978 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9139 -1.9916 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 -1.0828 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7942 -1.1061 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 -0.5778 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -0.6138 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 -1.2048 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -1.7247 1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 -2.2960 2.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 -1.6884 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 -2.2313 2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 -2.7966 3.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 -1.2620 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1669 -1.5163 -0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.3294 -1.7213 0.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7665 -2.0392 0.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2598 -1.0057 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5430 -0.5792 0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4872 0.8975 0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8501 1.3958 0.8198 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0951 2.6669 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4361 3.5831 1.2380 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4214 4.6720 1.2792 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9361 5.8960 0.5472 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9590 5.6704 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2613 6.3776 1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0557 7.4399 1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.4299 5.4076 1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7263 4.0583 1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9246 0.4910 0.2993 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1002 1.2556 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3291 1.0249 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5441 1.8023 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4599 0.0663 1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5019 -0.1209 -1.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3882 0.9667 -2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3468 -0.8770 -0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7008 -3.2481 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0888 -4.3291 0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0145 -2.8536 -1.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0655 -2.3461 -2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -1.8236 -1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 -1.0779 -1.6552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0518 -2.1232 -2.5496 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4831 -1.3508 -3.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -1.6426 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -3.0996 -3.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 -2.8386 -4.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2647 -4.7166 -1.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4114 -6.8244 -3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 -5.3724 -4.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 -0.0916 -1.3762 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8664 -4.4064 4.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4891 -3.2254 6.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6285 -4.8217 6.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1732 -4.1080 4.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5178 -2.5414 5.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0701 -3.6609 2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5628 -2.0089 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8773 -1.8157 4.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2728 -0.7183 3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4939 -0.5722 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6948 0.5928 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0076 -0.6260 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4919 1.2540 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6301 3.0455 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2873 3.1110 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 4.7141 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2377 4.4168 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7437 3.0061 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6831 5.1199 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8255 6.2769 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9145 5.7863 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1431 5.4975 -3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9924 6.6137 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5388 4.9185 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9894 0.0936 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6237 0.6919 -3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4251 -2.0447 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1166 -2.8486 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8245 -1.2771 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5712 -2.5092 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5232 -0.6167 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -0.1274 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4671 -2.4451 3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 -2.9947 4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4530 3.0651 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0870 4.9254 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5064 4.3317 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1622 6.6939 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8402 5.4754 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8842 6.7798 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8468 7.6627 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5246 5.1259 2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9626 5.3848 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6337 6.3906 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8591 4.6196 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2170 -0.2946 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2189 1.8225 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3643 2.8404 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1216 1.2566 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3557 -0.8028 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9100 1.8927 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9322 0.6510 -3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3440 1.1337 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7623 -3.5306 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1111 -4.1716 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5029 -3.7326 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0686 -2.7939 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6949 -2.5363 -3.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0946 -1.2434 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2758 -0.4991 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 -2.6593 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.0602 -4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 -2.7250 -4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -1.5718 -3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 -4.4449 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -5.5972 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 -5.1797 -4.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -7.3215 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6631 -7.4044 -4.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 -6.7310 -2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -5.8465 -4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 0.1920 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 0.7953 -0.8919 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
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
10 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
6 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
30 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
46 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
42 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
38 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
70 81 1 0 0 0 0
34 5 1 0 0 0 0
69 40 1 0 0 0 0
25 8 1 0 0 0 0
33 27 1 0 0 0 0
64 44 1 0 0 0 0
20 12 1 0 0 0 0
81 29 1 0 0 0 0
56 48 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
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 6 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
8 91 1 6 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 6 0 0 0
12 95 1 6 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
14 98 1 1 0 0 0
15 99 1 0 0 0 0
16100 1 6 0 0 0
17101 1 0 0 0 0
18102 1 1 0 0 0
19103 1 0 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
21106 1 6 0 0 0
22107 1 0 0 0 0
23108 1 6 0 0 0
24109 1 0 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
26112 1 0 0 0 0
28113 1 0 0 0 0
32114 1 0 0 0 0
35115 1 0 0 0 0
38116 1 6 0 0 0
40117 1 1 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
42120 1 1 0 0 0
44121 1 1 0 0 0
45122 1 0 0 0 0
45123 1 0 0 0 0
46124 1 1 0 0 0
48125 1 1 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
50128 1 6 0 0 0
51129 1 0 0 0 0
52130 1 6 0 0 0
53131 1 0 0 0 0
54132 1 1 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
55135 1 0 0 0 0
57136 1 1 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
62140 1 6 0 0 0
63141 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
65144 1 6 0 0 0
66145 1 0 0 0 0
67146 1 6 0 0 0
68147 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
70150 1 6 0 0 0
71151 1 1 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
73154 1 0 0 0 0
76155 1 1 0 0 0
77156 1 0 0 0 0
78157 1 6 0 0 0
79158 1 0 0 0 0
79159 1 0 0 0 0
79160 1 0 0 0 0
80161 1 0 0 0 0
81162 1 0 0 0 0
81163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004276
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])C3([H])[H])[C@@]([H])(C([H])([H])C2=C([H])C2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C4([H])[H])C3([H])[H])=C(C(O[H])=C12)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[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/C56H82O25/c1-11-20(2)42-33(77-39-17-34(48(64)24(6)73-39)78-37-15-31(59)46(62)22(4)71-37)14-29-12-28-13-30(55(70-10)53(69)45(61)21(3)57)56(52(68)44(28)51(67)43(29)50(42)66)81-41-18-35(49(65)25(7)74-41)79-40-19-36(54(26(8)75-40)76-27(9)58)80-38-16-32(60)47(63)23(5)72-38/h12,14,20-26,30-32,34-41,45-49,54-57,59-67H,11,13,15-19H2,1-10H3/t20-,21-,22+,23+,24+,25+,26+,30-,31+,32+,34+,35+,36+,37-,38-,39-,40-,41-,45+,46+,47+,48+,49+,54-,55-,56-/m0/s1
> <INCHI_KEY>
ICFBIVXFINBMRC-DBYMNNJYSA-N
> <FORMULA>
C56H82O25
> <MOLECULAR_WEIGHT>
1155.247
> <EXACT_MASS>
1154.51451814
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
122.47456291381152
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-7-[(2S)-butan-2-yl]-3-[(1S,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate
> <ALOGPS_LOGP>
1.12
> <JCHEM_LOGP>
3.4095960510000016
> <ALOGPS_LOGS>
-3.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.331171480954984
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8537569873376185
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2525594080771336
> <JCHEM_POLAR_SURFACE_AREA>
364.27000000000004
> <JCHEM_REFRACTIVITY>
275.27299999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-7-[(2S)-butan-2-yl]-3-[(1S,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004276 (Durhamycin B)
RDKit 3D
163170 0 0 0 0 0 0 0 0999 V2000
7.0803 -3.9868 5.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -3.3166 4.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5250 -2.7782 3.3463 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6212 -1.7695 3.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5470 -2.2106 2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 -1.6118 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 -1.5936 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1537 -1.0795 0.0435 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1684 -0.0297 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4903 0.7667 -0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3142 1.8535 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6890 3.0821 -0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7170 3.7918 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1770 4.0763 1.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9286 2.9316 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6030 5.1240 0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3422 6.3621 0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7594 5.0678 -1.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6525 5.6020 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3699 3.8112 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9070 -0.0699 -1.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0984 0.2492 -2.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7509 -1.5279 -1.5778 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1535 -2.0978 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9139 -1.9916 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 -1.0828 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7942 -1.1061 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 -0.5778 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -0.6138 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 -1.2048 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -1.7247 1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 -2.2960 2.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 -1.6884 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 -2.2313 2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 -2.7966 3.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 -1.2620 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 -1.0845 1.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 -1.5163 -0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4594 -0.9448 -0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -1.9430 -0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3294 -1.7213 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7665 -2.0392 0.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2598 -1.0057 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5430 -0.5792 0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4872 0.8975 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8501 1.3958 0.8198 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0951 2.6669 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4361 3.5831 1.2380 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4214 4.6720 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9361 5.8960 0.5472 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9590 5.6704 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2613 6.3776 1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0557 7.4399 1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9478 5.2157 1.7623 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4299 5.4076 1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7263 4.0583 1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9246 0.4910 0.2993 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1002 1.2556 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3291 1.0249 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5441 1.8023 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4599 0.0663 1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5019 -0.1209 -1.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3882 0.9667 -2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3468 -0.8770 -0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7008 -3.2481 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0888 -4.3291 0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0145 -2.8536 -1.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0655 -2.3461 -2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -1.8236 -1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 -1.0779 -1.6552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0518 -2.1232 -2.5496 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4831 -1.3508 -3.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -1.6426 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -3.0996 -3.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 -2.8386 -4.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 -4.4179 -2.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2647 -4.7166 -1.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0576 -5.4374 -3.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4114 -6.8244 -3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 -5.3724 -4.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 -0.0916 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8664 -4.4064 4.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4891 -3.2254 6.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6285 -4.8217 6.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1732 -4.1080 4.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5178 -2.5414 5.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0701 -3.6609 2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5628 -2.0089 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8773 -1.8157 4.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2728 -0.7183 3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4939 -0.5722 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6948 0.5928 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0076 -0.6260 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4919 1.2540 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6301 3.0455 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2873 3.1110 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 4.7141 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2377 4.4168 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7437 3.0061 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6831 5.1199 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8255 6.2769 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9145 5.7863 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1431 5.4975 -3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9924 6.6137 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5388 4.9185 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9894 0.0936 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6237 0.6919 -3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4251 -2.0447 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1166 -2.8486 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8245 -1.2771 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5712 -2.5092 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5232 -0.6167 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -0.1274 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4671 -2.4451 3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 -2.9947 4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -2.6299 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 -2.9208 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 -2.4245 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2956 -0.7048 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3972 -2.3462 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9163 -1.1431 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0591 1.4364 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8092 1.0382 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9556 1.4986 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4530 3.0651 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0870 4.9254 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5064 4.3317 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1622 6.6939 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7512 -5.1797 -4.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -7.3215 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6631 -7.4044 -4.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 -6.7310 -2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -5.8465 -4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 0.1920 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 0.7953 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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5 6 2 0
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13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
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3 87 1 6
4 88 1 0
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12 95 1 6
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79160 1 0
80161 1 0
81162 1 0
81163 1 0
M END
PDB for NP0004276 (Durhamycin B)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 7.080 -3.987 5.444 0.00 0.00 C+0 HETATM 2 C UNK 0 5.972 -3.317 4.621 0.00 0.00 C+0 HETATM 3 C UNK 0 6.525 -2.778 3.346 0.00 0.00 C+0 HETATM 4 C UNK 0 7.621 -1.770 3.661 0.00 0.00 C+0 HETATM 5 C UNK 0 5.547 -2.211 2.391 0.00 0.00 C+0 HETATM 6 C UNK 0 6.020 -1.612 1.216 0.00 0.00 C+0 HETATM 7 O UNK 0 7.395 -1.594 1.075 0.00 0.00 O+0 HETATM 8 C UNK 0 8.154 -1.079 0.044 0.00 0.00 C+0 HETATM 9 C UNK 0 9.168 -0.030 0.555 0.00 0.00 C+0 HETATM 10 C UNK 0 9.490 0.767 -0.677 0.00 0.00 C+0 HETATM 11 O UNK 0 10.314 1.853 -0.410 0.00 0.00 O+0 HETATM 12 C UNK 0 9.689 3.082 -0.516 0.00 0.00 C+0 HETATM 13 C UNK 0 9.717 3.792 0.848 0.00 0.00 C+0 HETATM 14 C UNK 0 11.177 4.076 1.163 0.00 0.00 C+0 HETATM 15 O UNK 0 11.929 2.932 1.013 0.00 0.00 O+0 HETATM 16 C UNK 0 11.603 5.124 0.143 0.00 0.00 C+0 HETATM 17 O UNK 0 11.342 6.362 0.770 0.00 0.00 O+0 HETATM 18 C UNK 0 10.759 5.068 -1.094 0.00 0.00 C+0 HETATM 19 C UNK 0 11.652 5.602 -2.227 0.00 0.00 C+0 HETATM 20 O UNK 0 10.370 3.811 -1.483 0.00 0.00 O+0 HETATM 21 C UNK 0 9.907 -0.070 -1.812 0.00 0.00 C+0 HETATM 22 O UNK 0 9.098 0.249 -2.928 0.00 0.00 O+0 HETATM 23 C UNK 0 9.751 -1.528 -1.578 0.00 0.00 C+0 HETATM 24 C UNK 0 11.153 -2.098 -1.266 0.00 0.00 C+0 HETATM 25 O UNK 0 8.914 -1.992 -0.628 0.00 0.00 O+0 HETATM 26 C UNK 0 5.180 -1.083 0.278 0.00 0.00 C+0 HETATM 27 C UNK 0 3.794 -1.106 0.434 0.00 0.00 C+0 HETATM 28 C UNK 0 2.975 -0.578 -0.552 0.00 0.00 C+0 HETATM 29 C UNK 0 1.600 -0.614 -0.429 0.00 0.00 C+0 HETATM 30 C UNK 0 1.115 -1.205 0.728 0.00 0.00 C+0 HETATM 31 C UNK 0 1.927 -1.725 1.703 0.00 0.00 C+0 HETATM 32 O UNK 0 1.386 -2.296 2.823 0.00 0.00 O+0 HETATM 33 C UNK 0 3.316 -1.688 1.580 0.00 0.00 C+0 HETATM 34 C UNK 0 4.167 -2.231 2.546 0.00 0.00 C+0 HETATM 35 O UNK 0 3.671 -2.797 3.671 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.353 -1.262 0.824 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.844 -1.085 1.962 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.167 -1.516 -0.383 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.459 -0.945 -0.265 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.416 -1.943 -0.226 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.329 -1.721 0.937 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.766 -2.039 0.574 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.260 -1.006 -0.201 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.543 -0.579 0.182 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.487 0.898 0.439 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.850 1.396 0.820 0.00 0.00 C+0 HETATM 47 O UNK 0 -9.095 2.667 0.254 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.436 3.583 1.238 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.421 4.672 1.279 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.936 5.896 0.547 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.959 5.670 -0.828 0.00 0.00 O+0 HETATM 52 C UNK 0 -10.261 6.378 1.088 0.00 0.00 C+0 HETATM 53 O UNK 0 -10.056 7.440 1.948 0.00 0.00 O+0 HETATM 54 C UNK 0 -10.948 5.216 1.762 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.430 5.408 1.907 0.00 0.00 C+0 HETATM 56 O UNK 0 -10.726 4.058 1.011 0.00 0.00 O+0 HETATM 57 C UNK 0 -9.925 0.491 0.299 0.00 0.00 C+0 HETATM 58 O UNK 0 -11.100 1.256 0.008 0.00 0.00 O+0 HETATM 59 C UNK 0 -12.329 1.025 0.546 0.00 0.00 C+0 HETATM 60 C UNK 0 -13.544 1.802 0.252 0.00 0.00 C+0 HETATM 61 O UNK 0 -12.460 0.066 1.371 0.00 0.00 O+0 HETATM 62 C UNK 0 -9.502 -0.121 -1.009 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.388 0.967 -2.071 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.347 -0.877 -0.932 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.701 -3.248 -0.351 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.089 -4.329 0.278 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.014 -2.854 -1.621 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.066 -2.346 -2.593 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.123 -1.824 -1.442 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.538 -1.078 -1.655 0.00 0.00 C+0 HETATM 71 C UNK 0 0.052 -2.123 -2.550 0.00 0.00 C+0 HETATM 72 O UNK 0 0.483 -1.351 -3.689 0.00 0.00 O+0 HETATM 73 C UNK 0 1.780 -1.643 -4.021 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.888 -3.100 -3.106 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.486 -2.839 -4.146 0.00 0.00 O+0 HETATM 76 C UNK 0 -1.174 -4.418 -2.500 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.265 -4.717 -1.500 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.058 -5.437 -3.647 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.411 -6.824 -3.166 0.00 0.00 C+0 HETATM 80 O UNK 0 0.241 -5.372 -4.137 0.00 0.00 O+0 HETATM 81 C UNK 0 0.617 -0.092 -1.376 0.00 0.00 C+0 HETATM 82 H UNK 0 7.866 -4.406 4.765 0.00 0.00 H+0 HETATM 83 H UNK 0 7.489 -3.225 6.133 0.00 0.00 H+0 HETATM 84 H UNK 0 6.628 -4.822 6.008 0.00 0.00 H+0 HETATM 85 H UNK 0 5.173 -4.108 4.462 0.00 0.00 H+0 HETATM 86 H UNK 0 5.518 -2.541 5.256 0.00 0.00 H+0 HETATM 87 H UNK 0 7.070 -3.661 2.870 0.00 0.00 H+0 HETATM 88 H UNK 0 8.563 -2.009 3.110 0.00 0.00 H+0 HETATM 89 H UNK 0 7.877 -1.816 4.735 0.00 0.00 H+0 HETATM 90 H UNK 0 7.273 -0.718 3.472 0.00 0.00 H+0 HETATM 91 H UNK 0 7.494 -0.572 -0.685 0.00 0.00 H+0 HETATM 92 H UNK 0 8.695 0.593 1.352 0.00 0.00 H+0 HETATM 93 H UNK 0 10.008 -0.626 0.959 0.00 0.00 H+0 HETATM 94 H UNK 0 8.492 1.254 -0.948 0.00 0.00 H+0 HETATM 95 H UNK 0 8.630 3.046 -0.802 0.00 0.00 H+0 HETATM 96 H UNK 0 9.287 3.111 1.585 0.00 0.00 H+0 HETATM 97 H UNK 0 9.144 4.714 0.805 0.00 0.00 H+0 HETATM 98 H UNK 0 11.238 4.417 2.194 0.00 0.00 H+0 HETATM 99 H UNK 0 12.744 3.006 1.550 0.00 0.00 H+0 HETATM 100 H UNK 0 12.683 5.120 -0.045 0.00 0.00 H+0 HETATM 101 H UNK 0 10.825 6.277 1.587 0.00 0.00 H+0 HETATM 102 H UNK 0 9.915 5.786 -1.017 0.00 0.00 H+0 HETATM 103 H UNK 0 11.143 5.497 -3.199 0.00 0.00 H+0 HETATM 104 H UNK 0 11.992 6.614 -1.986 0.00 0.00 H+0 HETATM 105 H UNK 0 12.539 4.918 -2.231 0.00 0.00 H+0 HETATM 106 H UNK 0 10.989 0.094 -2.097 0.00 0.00 H+0 HETATM 107 H UNK 0 9.624 0.692 -3.641 0.00 0.00 H+0 HETATM 108 H UNK 0 9.425 -2.045 -2.547 0.00 0.00 H+0 HETATM 109 H UNK 0 11.117 -2.849 -0.473 0.00 0.00 H+0 HETATM 110 H UNK 0 11.825 -1.277 -0.953 0.00 0.00 H+0 HETATM 111 H UNK 0 11.571 -2.509 -2.200 0.00 0.00 H+0 HETATM 112 H UNK 0 5.523 -0.617 -0.636 0.00 0.00 H+0 HETATM 113 H UNK 0 3.378 -0.127 -1.432 0.00 0.00 H+0 HETATM 114 H UNK 0 0.467 -2.445 3.119 0.00 0.00 H+0 HETATM 115 H UNK 0 2.865 -2.995 4.120 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.289 -2.630 -0.415 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.903 -2.921 -0.211 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.052 -2.425 1.744 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.296 -0.705 1.340 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.397 -2.346 1.405 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.916 -1.143 1.054 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.059 1.436 -0.445 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.809 1.038 1.320 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.956 1.499 1.938 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.453 3.065 2.232 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.087 4.925 2.309 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.506 4.332 0.731 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.162 6.694 0.699 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.840 5.475 -1.204 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.884 6.780 0.251 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.847 7.663 2.502 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.525 5.126 2.776 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.963 5.385 0.922 0.00 0.00 H+0 HETATM 134 H UNK 0 -12.634 6.391 2.377 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.859 4.620 2.548 0.00 0.00 H+0 HETATM 136 H UNK 0 -10.217 -0.295 1.040 0.00 0.00 H+0 HETATM 137 H UNK 0 -14.219 1.823 1.126 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.364 2.840 -0.050 0.00 0.00 H+0 HETATM 139 H UNK 0 -14.122 1.257 -0.548 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.356 -0.803 -1.381 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.910 1.893 -1.758 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.932 0.651 -3.004 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.344 1.134 -2.406 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.762 -3.531 -0.628 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.111 -4.172 1.265 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.503 -3.733 -2.107 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.069 -2.794 -2.422 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.695 -2.536 -3.644 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.095 -1.243 -2.508 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.276 -0.499 -2.275 0.00 0.00 H+0 HETATM 151 H UNK 0 0.924 -2.659 -2.201 0.00 0.00 H+0 HETATM 152 H UNK 0 2.144 -1.060 -4.897 0.00 0.00 H+0 HETATM 153 H UNK 0 1.888 -2.725 -4.362 0.00 0.00 H+0 HETATM 154 H UNK 0 2.427 -1.572 -3.136 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.201 -4.445 -2.075 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.496 -5.597 -1.085 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.751 -5.180 -4.467 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.588 -7.322 -2.634 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.663 -7.404 -4.093 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.332 -6.731 -2.551 0.00 0.00 H+0 HETATM 161 H UNK 0 0.314 -5.846 -4.995 0.00 0.00 H+0 HETATM 162 H UNK 0 1.063 0.192 -2.332 0.00 0.00 H+0 HETATM 163 H UNK 0 0.107 0.795 -0.892 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 5 87 CONECT 4 3 88 89 90 CONECT 5 3 6 34 CONECT 6 5 7 26 CONECT 7 6 8 CONECT 8 7 9 25 91 CONECT 9 8 10 92 93 CONECT 10 9 11 21 94 CONECT 11 10 12 CONECT 12 11 13 20 95 CONECT 13 12 14 96 97 CONECT 14 13 15 16 98 CONECT 15 14 99 CONECT 16 14 17 18 100 CONECT 17 16 101 CONECT 18 16 19 20 102 CONECT 19 18 103 104 105 CONECT 20 18 12 CONECT 21 10 22 23 106 CONECT 22 21 107 CONECT 23 21 24 25 108 CONECT 24 23 109 110 111 CONECT 25 23 8 CONECT 26 6 27 112 CONECT 27 26 28 33 CONECT 28 27 29 113 CONECT 29 28 30 81 CONECT 30 29 31 36 CONECT 31 30 32 33 CONECT 32 31 114 CONECT 33 31 34 27 CONECT 34 33 35 5 CONECT 35 34 115 CONECT 36 30 37 38 CONECT 37 36 CONECT 38 36 39 70 116 CONECT 39 38 40 CONECT 40 39 41 69 117 CONECT 41 40 42 118 119 CONECT 42 41 43 65 120 CONECT 43 42 44 CONECT 44 43 45 64 121 CONECT 45 44 46 122 123 CONECT 46 45 47 57 124 CONECT 47 46 48 CONECT 48 47 49 56 125 CONECT 49 48 50 126 127 CONECT 50 49 51 52 128 CONECT 51 50 129 CONECT 52 50 53 54 130 CONECT 53 52 131 CONECT 54 52 55 56 132 CONECT 55 54 133 134 135 CONECT 56 54 48 CONECT 57 46 58 62 136 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 137 138 139 CONECT 61 59 CONECT 62 57 63 64 140 CONECT 63 62 141 142 143 CONECT 64 62 44 CONECT 65 42 66 67 144 CONECT 66 65 145 CONECT 67 65 68 69 146 CONECT 68 67 147 148 149 CONECT 69 67 40 CONECT 70 38 71 81 150 CONECT 71 70 72 74 151 CONECT 72 71 73 CONECT 73 72 152 153 154 CONECT 74 71 75 76 CONECT 75 74 CONECT 76 74 77 78 155 CONECT 77 76 156 CONECT 78 76 79 80 157 CONECT 79 78 158 159 160 CONECT 80 78 161 CONECT 81 70 29 162 163 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 14 CONECT 99 15 CONECT 100 16 CONECT 101 17 CONECT 102 18 CONECT 103 19 CONECT 104 19 CONECT 105 19 CONECT 106 21 CONECT 107 22 CONECT 108 23 CONECT 109 24 CONECT 110 24 CONECT 111 24 CONECT 112 26 CONECT 113 28 CONECT 114 32 CONECT 115 35 CONECT 116 38 CONECT 117 40 CONECT 118 41 CONECT 119 41 CONECT 120 42 CONECT 121 44 CONECT 122 45 CONECT 123 45 CONECT 124 46 CONECT 125 48 CONECT 126 49 CONECT 127 49 CONECT 128 50 CONECT 129 51 CONECT 130 52 CONECT 131 53 CONECT 132 54 CONECT 133 55 CONECT 134 55 CONECT 135 55 CONECT 136 57 CONECT 137 60 CONECT 138 60 CONECT 139 60 CONECT 140 62 CONECT 141 63 CONECT 142 63 CONECT 143 63 CONECT 144 65 CONECT 145 66 CONECT 146 67 CONECT 147 68 CONECT 148 68 CONECT 149 68 CONECT 150 70 CONECT 151 71 CONECT 152 73 CONECT 153 73 CONECT 154 73 CONECT 155 76 CONECT 156 77 CONECT 157 78 CONECT 158 79 CONECT 159 79 CONECT 160 79 CONECT 161 80 CONECT 162 81 CONECT 163 81 MASTER 0 0 0 0 0 0 0 0 163 0 340 0 END SMILES for NP0004276 (Durhamycin B)[H]OC1=C2C(=O)[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])C3([H])[H])[C@@]([H])(C([H])([H])C2=C([H])C2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C4([H])[H])C3([H])[H])=C(C(O[H])=C12)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[H] INCHI for NP0004276 (Durhamycin B)InChI=1S/C56H82O25/c1-11-20(2)42-33(77-39-17-34(48(64)24(6)73-39)78-37-15-31(59)46(62)22(4)71-37)14-29-12-28-13-30(55(70-10)53(69)45(61)21(3)57)56(52(68)44(28)51(67)43(29)50(42)66)81-41-18-35(49(65)25(7)74-41)79-40-19-36(54(26(8)75-40)76-27(9)58)80-38-16-32(60)47(63)23(5)72-38/h12,14,20-26,30-32,34-41,45-49,54-57,59-67H,11,13,15-19H2,1-10H3/t20-,21-,22+,23+,24+,25+,26+,30-,31+,32+,34+,35+,36+,37-,38-,39-,40-,41-,45+,46+,47+,48+,49+,54-,55-,56-/m0/s1 3D Structure for NP0004276 (Durhamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H82O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1155.2470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1154.51452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-7-[(2S)-butan-2-yl]-3-[(1S,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-7-[(2S)-butan-2-yl]-3-[(1S,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1=C(O)C2=C(O)C3=C(CC(C(OC)C(=O)C(O)C(C)O)C(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@@H](OC(C)=O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)C3=O)C=C2C=C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H82O25/c1-11-20(2)42-33(77-39-17-34(48(64)24(6)73-39)78-37-15-31(59)46(62)22(4)71-37)14-29-12-28-13-30(55(70-10)53(69)45(61)21(3)57)56(52(68)44(28)51(67)43(29)50(42)66)81-41-18-35(49(65)25(7)74-41)79-40-19-36(54(26(8)75-40)76-27(9)58)80-38-16-32(60)47(63)23(5)72-38/h12,14,20-26,30-32,34-41,45-49,54-57,59-67H,11,13,15-19H2,1-10H3/t20?,21?,22-,23-,24-,25-,26-,30?,31-,32-,34-,35-,36-,37+,38+,39+,40+,41+,45?,46-,47-,48-,49-,54+,55?,56?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ICFBIVXFINBMRC-DBYMNNJYSA-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 | NPA017600 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4979580 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 6478420 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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