Showing NP-Card for Durhamycin B (NP0004276)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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. It 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
-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 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
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
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
-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
-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
2 3 1 0
3 4 1 0
3 5 1 0
5 6 2 0
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
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
31 33 1 0
33 34 2 0
34 35 1 0
30 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
46 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 2 0
57 62 1 0
62 63 1 0
62 64 1 0
42 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
38 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
78 80 1 0
70 81 1 0
34 5 1 0
69 40 1 0
25 8 1 0
33 27 1 0
64 44 1 0
20 12 1 0
81 29 1 0
56 48 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
3 87 1 6
4 88 1 0
4 89 1 0
4 90 1 0
8 91 1 6
9 92 1 0
9 93 1 0
10 94 1 6
12 95 1 6
13 96 1 0
13 97 1 0
14 98 1 1
15 99 1 0
16100 1 6
17101 1 0
18102 1 1
19103 1 0
19104 1 0
19105 1 0
21106 1 6
22107 1 0
23108 1 6
24109 1 0
24110 1 0
24111 1 0
26112 1 0
28113 1 0
32114 1 0
35115 1 0
38116 1 6
40117 1 1
41118 1 0
41119 1 0
42120 1 1
44121 1 1
45122 1 0
45123 1 0
46124 1 1
48125 1 1
49126 1 0
49127 1 0
50128 1 6
51129 1 0
52130 1 6
53131 1 0
54132 1 1
55133 1 0
55134 1 0
55135 1 0
57136 1 1
60137 1 0
60138 1 0
60139 1 0
62140 1 6
63141 1 0
63142 1 0
63143 1 0
65144 1 6
66145 1 0
67146 1 6
68147 1 0
68148 1 0
68149 1 0
70150 1 6
71151 1 1
73152 1 0
73153 1 0
73154 1 0
76155 1 1
77156 1 0
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
-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
-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 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
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
-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
2 3 1 0
3 4 1 0
3 5 1 0
5 6 2 0
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
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
31 33 1 0
33 34 2 0
34 35 1 0
30 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
46 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 2 0
57 62 1 0
62 63 1 0
62 64 1 0
42 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
38 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
78 80 1 0
70 81 1 0
34 5 1 0
69 40 1 0
25 8 1 0
33 27 1 0
64 44 1 0
20 12 1 0
81 29 1 0
56 48 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
3 87 1 6
4 88 1 0
4 89 1 0
4 90 1 0
8 91 1 6
9 92 1 0
9 93 1 0
10 94 1 6
12 95 1 6
13 96 1 0
13 97 1 0
14 98 1 1
15 99 1 0
16100 1 6
17101 1 0
18102 1 1
19103 1 0
19104 1 0
19105 1 0
21106 1 6
22107 1 0
23108 1 6
24109 1 0
24110 1 0
24111 1 0
26112 1 0
28113 1 0
32114 1 0
35115 1 0
38116 1 6
40117 1 1
41118 1 0
41119 1 0
42120 1 1
44121 1 1
45122 1 0
45123 1 0
46124 1 1
48125 1 1
49126 1 0
49127 1 0
50128 1 6
51129 1 0
52130 1 6
53131 1 0
54132 1 1
55133 1 0
55134 1 0
55135 1 0
57136 1 1
60137 1 0
60138 1 0
60139 1 0
62140 1 6
63141 1 0
63142 1 0
63143 1 0
65144 1 6
66145 1 0
67146 1 6
68147 1 0
68148 1 0
68149 1 0
70150 1 6
71151 1 1
73152 1 0
73153 1 0
73154 1 0
76155 1 1
77156 1 0
78157 1 6
79158 1 0
79159 1 0
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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
