Showing NP-Card for Obelmycin D (NP0008534)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:05:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008534 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Obelmycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Obelmycin D is found in Streptomyces violaceus. Based on a literature review very few articles have been published on Obelmycin D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008534 (Obelmycin D)
Mrv1652307012119563D
173182 0 0 0 0 999 V2000
0.8014 1.5909 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 0.3562 3.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6742 -0.9104 2.5390 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0745 -1.9588 3.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 -0.9527 2.4837 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3372 -1.2291 1.0531 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6900 -1.1445 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 0.0248 0.3058 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6897 -0.2327 -1.0481 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7743 0.6871 -1.4864 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8312 -0.0088 -2.2160 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.4999 -1.0208 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3008 -0.5010 -3.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 1.6804 -0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3574 1.2396 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 2.1354 0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9432 2.3870 1.5367 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4182 2.0363 1.6639 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4709 0.6275 1.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1720 2.6398 0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4846 2.1358 0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3866 3.1804 0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2307 3.2088 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6504 3.6409 -0.4339 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.2785 2.5689 0.4382 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1873 3.1891 1.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1508 1.9700 1.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.6980 1.2553 2.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2537 2.9615 1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5385 2.2363 -0.7734 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4733 1.4497 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3864 1.4748 -0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 2.0031 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5836 3.0296 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 0.8279 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 -2.4867 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 -3.6026 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 -3.6835 0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6847 -4.7716 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 -4.7419 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 -3.6008 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -3.6951 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 -2.4846 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 -1.1753 1.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6546 -1.1088 1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 -0.2572 0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0028 0.8606 0.6043 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9123 1.3464 -0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6168 2.5335 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5416 2.5628 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9145 3.7408 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 0.2001 -1.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0268 0.2318 -0.8886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7733 0.0952 -2.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5638 1.3608 -2.2632 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9893 1.0525 -2.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6501 2.2575 -2.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6555 0.1497 -1.6456 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1044 0.8749 -0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4616 0.7464 -0.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2524 1.9799 -0.6707 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5839 1.8564 0.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3663 1.8914 1.5300 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4343 1.2438 2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0464 1.2163 1.8466 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9089 2.1637 2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7984 0.2488 0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6572 -0.8831 -1.1326 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1879 -0.5697 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5903 -1.0301 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0538 -1.1283 -0.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7010 -2.2593 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 -0.9783 -0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 -5.9539 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -5.9112 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6994 -7.1599 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3824 -8.3081 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7379 -8.3751 -1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6908 -9.4538 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 -9.4334 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3598 -8.2917 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 -8.2466 -1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -7.1597 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -5.9526 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -5.9253 -0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 2.4595 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 1.8684 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 1.4318 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 0.4278 4.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 0.3080 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 -2.6347 3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 0.0081 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 -1.7376 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9026 -0.3898 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1390 0.5895 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 -1.2546 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8692 -0.3018 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 1.3262 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5994 -0.9253 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3697 -0.9959 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2697 -2.0575 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8119 -1.4852 -3.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 0.1924 -3.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0858 -0.5376 -4.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5410 2.6613 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1742 3.0490 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3142 1.8935 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8848 3.4907 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8094 2.3308 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2242 0.2011 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1683 3.7429 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8133 4.1263 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8174 3.9766 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2523 2.1924 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6065 4.6120 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1599 3.7494 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7917 1.7878 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8605 4.1269 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6318 1.2122 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1720 1.9645 3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4191 0.4949 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8732 0.6677 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2583 3.1570 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0437 2.1715 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8291 0.9003 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0903 0.7628 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 2.3346 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 2.4808 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 3.6782 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3788 3.6353 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -3.0682 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -3.0908 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -0.4310 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 0.1976 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6910 0.5496 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3814 1.6781 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1517 1.6425 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7328 1.5600 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4771 3.1306 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0488 3.1386 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0431 4.5548 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1737 4.0913 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8239 3.5208 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5155 0.1055 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0831 -0.0153 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5903 1.9984 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1333 1.9756 -3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9355 0.5671 -3.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4116 2.8688 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4394 -0.4172 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8093 -0.0228 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7995 2.9274 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4416 2.0269 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1249 0.9356 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2058 2.7419 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3317 2.9331 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8408 1.8019 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2355 0.6267 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1660 3.2324 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0255 1.8339 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6190 2.1266 3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1595 -1.8760 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9691 0.4794 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9542 -0.8981 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2922 -1.1926 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1578 -1.2281 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0228 -3.1405 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6103 -2.5507 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -2.0202 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4685 -7.8032 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 -10.3431 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 -10.3303 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 -9.0727 -1.7795 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 1 0 0 0
3 5 1 0 0 0 0
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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
11 13 1 0 0 0 0
10 14 1 0 0 0 0
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15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
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21 22 1 0 0 0 0
22 23 1 0 0 0 0
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27 28 1 0 0 0 0
27 29 1 0 0 0 0
20 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
14 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
6 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
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41 43 2 0 0 0 0
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32 16 1 0 0 0 0
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29 22 1 0 0 0 0
67 60 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
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2 89 1 0 0 0 0
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5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 6 0 0 0
8 95 1 6 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 6 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
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13103 1 0 0 0 0
13104 1 0 0 0 0
14105 1 6 0 0 0
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30123 1 6 0 0 0
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82173 1 0 0 0 0
M END
3D MOL for NP0008534 (Obelmycin D)
RDKit 3D
173182 0 0 0 0 0 0 0 0999 V2000
0.8014 1.5909 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 0.3562 3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -0.9104 2.5390 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0745 -1.9588 3.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 -0.9527 2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 -1.2291 1.0531 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6900 -1.1445 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 0.0248 0.3058 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6897 -0.2327 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 0.6871 -1.4864 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8312 -0.0088 -2.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4999 -1.0208 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3008 -0.5010 -3.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 1.6804 -0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3574 1.2396 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 2.1354 0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9432 2.3870 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4182 2.0363 1.6639 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4709 0.6275 1.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1720 2.6398 0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4846 2.1358 0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3866 3.1804 0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2307 3.2088 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6504 3.6409 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2785 2.5689 0.4382 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1873 3.1891 1.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1508 1.9700 1.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.6980 1.2553 2.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2537 2.9615 1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5385 2.2363 -0.7734 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4733 1.4497 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3864 1.4748 -0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 2.0031 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5836 3.0296 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 0.8279 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5416 2.5628 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6762 0.2001 -1.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0268 0.2318 -0.8886 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5638 1.3608 -2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9893 1.0525 -2.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6501 2.2575 -2.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.7328 1.5600 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008534 (Obelmycin D)
Mrv1652307012119563D
173182 0 0 0 0 999 V2000
0.8014 1.5909 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 0.3562 3.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6742 -0.9104 2.5390 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0745 -1.9588 3.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 -0.9527 2.4837 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3372 -1.2291 1.0531 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6900 -1.1445 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 0.0248 0.3058 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6897 -0.2327 -1.0481 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7743 0.6871 -1.4864 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8312 -0.0088 -2.2160 N 0 0 2 0 0 0 0 0 0 0 0 0
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-5.3008 -0.5010 -3.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 1.6804 -0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3574 1.2396 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 2.1354 0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9432 2.3870 1.5367 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.1720 2.6398 0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7282 -3.6951 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2765 -1.1753 1.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.1306 -0.2572 0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0028 0.8606 0.6043 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9123 1.3464 -0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6168 2.5335 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5416 2.5628 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9145 3.7408 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 0.2001 -1.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.2524 1.9799 -0.6707 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5839 1.8564 0.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3663 1.8914 1.5300 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4343 1.2438 2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0464 1.2163 1.8466 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9089 2.1637 2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7984 0.2488 0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6572 -0.8831 -1.1326 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.5903 -1.0301 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7102 -0.9783 -0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 -5.9539 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3753 2.4595 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0370 1.4318 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 0.4278 4.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 0.3080 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 -2.6347 3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.8094 2.3308 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2242 0.2011 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1683 3.7429 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8133 4.1263 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8174 3.9766 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2523 2.1924 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6065 4.6120 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1599 3.7494 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7917 1.7878 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8605 4.1269 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6318 1.2122 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1720 1.9645 3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4191 0.4949 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8732 0.6677 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2583 3.1570 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0437 2.1715 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8291 0.9003 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0903 0.7628 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 2.3346 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 2.4808 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 3.6782 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3788 3.6353 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -3.0682 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -3.0908 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -0.4310 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 0.1976 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6910 0.5496 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3814 1.6781 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1517 1.6425 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7328 1.5600 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4771 3.1306 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0488 3.1386 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0431 4.5548 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1737 4.0913 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8239 3.5208 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5155 0.1055 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0831 -0.0153 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5903 1.9984 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1333 1.9756 -3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9355 0.5671 -3.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4116 2.8688 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4394 -0.4172 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8093 -0.0228 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7995 2.9274 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4416 2.0269 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1249 0.9356 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2058 2.7419 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3317 2.9331 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8408 1.8019 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2355 0.6267 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1660 3.2324 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0255 1.8339 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6190 2.1266 3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1595 -1.8760 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9691 0.4794 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9542 -0.8981 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2922 -1.1926 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1578 -1.2281 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0228 -3.1405 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6103 -2.5507 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -2.0202 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4685 -7.8032 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 -10.3431 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 -10.3303 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 -9.0727 -1.7795 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 1 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
10 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
20 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
14 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
6 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
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
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
58 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
52 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
40 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
44 3 1 0 0 0 0
73 46 1 0 0 0 0
83 76 1 0 0 0 0
35 8 1 0 0 0 0
43 36 1 0 0 0 0
70 54 1 0 0 0 0
32 16 1 0 0 0 0
84 39 1 0 0 0 0
29 22 1 0 0 0 0
67 60 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
2 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 6 0 0 0
8 95 1 6 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 6 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
14105 1 6 0 0 0
16106 1 6 0 0 0
17107 1 0 0 0 0
17108 1 0 0 0 0
18109 1 1 0 0 0
19110 1 0 0 0 0
20111 1 1 0 0 0
22112 1 1 0 0 0
23113 1 0 0 0 0
23114 1 0 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 6 0 0 0
26118 1 0 0 0 0
27119 1 6 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
28122 1 0 0 0 0
30123 1 6 0 0 0
31124 1 0 0 0 0
31125 1 0 0 0 0
31126 1 0 0 0 0
33127 1 6 0 0 0
34128 1 0 0 0 0
34129 1 0 0 0 0
34130 1 0 0 0 0
38131 1 0 0 0 0
42132 1 0 0 0 0
44133 1 6 0 0 0
46134 1 6 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
48137 1 6 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
52144 1 6 0 0 0
54145 1 6 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
56148 1 6 0 0 0
57149 1 0 0 0 0
58150 1 6 0 0 0
60151 1 6 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
62154 1 0 0 0 0
62155 1 0 0 0 0
63156 1 1 0 0 0
64157 1 0 0 0 0
65158 1 1 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
66161 1 0 0 0 0
68162 1 1 0 0 0
69163 1 0 0 0 0
69164 1 0 0 0 0
69165 1 0 0 0 0
71166 1 1 0 0 0
72167 1 0 0 0 0
72168 1 0 0 0 0
72169 1 0 0 0 0
78170 1 0 0 0 0
79171 1 0 0 0 0
80172 1 0 0 0 0
82173 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008534
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])C3([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H88N2O23/c1-12-60(73)23-38(80-41-19-30(61(8)9)55(26(4)76-41)83-43-21-36(67)57(28(6)78-43)81-39-17-15-32(63)24(2)74-39)47-50(54(72)49-48(53(47)71)51(69)45-34(65)13-14-35(66)46(45)52(49)70)59(60)85-42-20-31(62(10)11)56(27(5)77-42)84-44-22-37(68)58(29(7)79-44)82-40-18-16-33(64)25(3)75-40/h13-14,24-33,36-44,55-59,63-68,71-73H,12,15-23H2,1-11H3/t24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,36-,37+,38-,39-,40-,41-,42-,43+,44-,55-,56-,57+,58-,59-,60+/m0/s1
> <INCHI_KEY>
NWSULKNDMBRCNS-NSBUQMFKSA-N
> <FORMULA>
C60H88N2O23
> <MOLECULAR_WEIGHT>
1205.355
> <EXACT_MASS>
1204.577787102
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
130.32718188411786
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7S,8R,10S)-10-{[(2R,4R,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
> <ALOGPS_LOGP>
2.11
> <JCHEM_LOGP>
5.462291433273139
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.841445881914597
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.551532890342723
> <JCHEM_PKA_STRONGEST_BASIC>
8.426171419605991
> <JCHEM_POLAR_SURFACE_AREA>
333.45
> <JCHEM_REFRACTIVITY>
298.0871
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7S,8R,10S)-10-{[(2R,4R,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008534 (Obelmycin D)
RDKit 3D
173182 0 0 0 0 0 0 0 0999 V2000
0.8014 1.5909 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 0.3562 3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -0.9104 2.5390 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0745 -1.9588 3.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 -0.9527 2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 -1.2291 1.0531 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6900 -1.1445 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 0.0248 0.3058 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6897 -0.2327 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 0.6871 -1.4864 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8312 -0.0088 -2.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4999 -1.0208 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3008 -0.5010 -3.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 1.6804 -0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3574 1.2396 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 2.1354 0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9432 2.3870 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4182 2.0363 1.6639 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4709 0.6275 1.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1720 2.6398 0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4846 2.1358 0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3866 3.1804 0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2307 3.2088 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6504 3.6409 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2785 2.5689 0.4382 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1873 3.1891 1.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1508 1.9700 1.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.6980 1.2553 2.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2537 2.9615 1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5385 2.2363 -0.7734 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4733 1.4497 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3864 1.4748 -0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 2.0031 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5836 3.0296 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 0.8279 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 -2.4867 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 -3.6026 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 -3.6835 0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6847 -4.7716 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 -4.7419 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 -3.6008 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -3.6951 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 -2.4846 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 -1.1753 1.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6546 -1.1088 1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 -0.2572 0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0028 0.8606 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9123 1.3464 -0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6168 2.5335 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5416 2.5628 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9145 3.7408 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 0.2001 -1.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0268 0.2318 -0.8886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7733 0.0952 -2.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5638 1.3608 -2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9893 1.0525 -2.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6501 2.2575 -2.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6555 0.1497 -1.6456 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1044 0.8749 -0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4616 0.7464 -0.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2524 1.9799 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5839 1.8564 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3663 1.8914 1.5300 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4343 1.2438 2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0464 1.2163 1.8466 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9089 2.1637 2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7984 0.2488 0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6572 -0.8831 -1.1326 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1879 -0.5697 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5903 -1.0301 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0538 -1.1283 -0.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7010 -2.2593 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 -0.9783 -0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 -5.9539 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -5.9112 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6994 -7.1599 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3824 -8.3081 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7379 -8.3751 -1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6908 -9.4538 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 -9.4334 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3598 -8.2917 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 -8.2466 -1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -7.1597 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -5.9526 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -5.9253 -0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 2.4595 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 1.8684 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 1.4318 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 0.4278 4.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 0.3080 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 -2.6347 3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 0.0081 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 -1.7376 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9026 -0.3898 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1390 0.5895 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 -1.2546 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8692 -0.3018 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 1.3262 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008534 (Obelmycin D)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 0.801 1.591 2.397 0.00 0.00 C+0 HETATM 2 C UNK 0 1.163 0.356 3.194 0.00 0.00 C+0 HETATM 3 C UNK 0 0.674 -0.910 2.539 0.00 0.00 C+0 HETATM 4 O UNK 0 1.075 -1.959 3.408 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.835 -0.953 2.484 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.337 -1.229 1.053 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.690 -1.145 0.969 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.099 0.025 0.306 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.690 -0.233 -1.048 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.774 0.687 -1.486 0.00 0.00 C+0 HETATM 11 N UNK 0 -5.831 -0.009 -2.216 0.00 0.00 N+0 HETATM 12 C UNK 0 -6.500 -1.021 -1.475 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.301 -0.501 -3.446 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.266 1.680 -0.494 0.00 0.00 C+0 HETATM 15 O UNK 0 -6.357 1.240 0.235 0.00 0.00 O+0 HETATM 16 C UNK 0 -7.429 2.135 0.159 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.943 2.387 1.537 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.418 2.036 1.664 0.00 0.00 C+0 HETATM 19 O UNK 0 -9.471 0.628 1.568 0.00 0.00 O+0 HETATM 20 C UNK 0 -10.172 2.640 0.528 0.00 0.00 C+0 HETATM 21 O UNK 0 -11.485 2.136 0.485 0.00 0.00 O+0 HETATM 22 C UNK 0 -12.387 3.180 0.553 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.231 3.209 -0.716 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.650 3.641 -0.434 0.00 0.00 C+0 HETATM 25 C UNK 0 -15.278 2.569 0.438 0.00 0.00 C+0 HETATM 26 O UNK 0 -16.187 3.189 1.289 0.00 0.00 O+0 HETATM 27 C UNK 0 -14.151 1.970 1.259 0.00 0.00 C+0 HETATM 28 C UNK 0 -14.698 1.255 2.477 0.00 0.00 C+0 HETATM 29 O UNK 0 -13.254 2.962 1.606 0.00 0.00 O+0 HETATM 30 C UNK 0 -9.539 2.236 -0.773 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.473 1.450 -1.670 0.00 0.00 C+0 HETATM 32 O UNK 0 -8.386 1.475 -0.634 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.148 2.003 0.469 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.584 3.030 1.496 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.842 0.828 1.136 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.697 -2.487 0.643 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.391 -3.603 0.222 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.756 -3.684 0.105 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.685 -4.772 -0.120 0.00 0.00 C+0 HETATM 40 C UNK 0 0.667 -4.742 -0.014 0.00 0.00 C+0 HETATM 41 C UNK 0 1.389 -3.601 0.419 0.00 0.00 C+0 HETATM 42 O UNK 0 2.728 -3.695 0.487 0.00 0.00 O+0 HETATM 43 C UNK 0 0.706 -2.485 0.741 0.00 0.00 C+0 HETATM 44 C UNK 0 1.276 -1.175 1.184 0.00 0.00 C+0 HETATM 45 O UNK 0 2.655 -1.109 1.132 0.00 0.00 O+0 HETATM 46 C UNK 0 3.131 -0.257 0.168 0.00 0.00 C+0 HETATM 47 C UNK 0 4.003 0.861 0.604 0.00 0.00 C+0 HETATM 48 C UNK 0 4.912 1.346 -0.528 0.00 0.00 C+0 HETATM 49 N UNK 0 5.617 2.534 -0.248 0.00 0.00 N+0 HETATM 50 C UNK 0 6.542 2.563 0.816 0.00 0.00 C+0 HETATM 51 C UNK 0 4.915 3.741 -0.539 0.00 0.00 C+0 HETATM 52 C UNK 0 5.676 0.200 -1.111 0.00 0.00 C+0 HETATM 53 O UNK 0 7.027 0.232 -0.889 0.00 0.00 O+0 HETATM 54 C UNK 0 7.773 0.095 -2.036 0.00 0.00 C+0 HETATM 55 C UNK 0 8.564 1.361 -2.263 0.00 0.00 C+0 HETATM 56 C UNK 0 9.989 1.052 -2.686 0.00 0.00 C+0 HETATM 57 O UNK 0 10.650 2.257 -2.829 0.00 0.00 O+0 HETATM 58 C UNK 0 10.656 0.150 -1.646 0.00 0.00 C+0 HETATM 59 O UNK 0 11.104 0.875 -0.572 0.00 0.00 O+0 HETATM 60 C UNK 0 12.462 0.746 -0.302 0.00 0.00 C+0 HETATM 61 C UNK 0 13.252 1.980 -0.671 0.00 0.00 C+0 HETATM 62 C UNK 0 14.584 1.856 0.046 0.00 0.00 C+0 HETATM 63 C UNK 0 14.366 1.891 1.530 0.00 0.00 C+0 HETATM 64 O UNK 0 15.434 1.244 2.139 0.00 0.00 O+0 HETATM 65 C UNK 0 13.046 1.216 1.847 0.00 0.00 C+0 HETATM 66 C UNK 0 11.909 2.164 2.032 0.00 0.00 C+0 HETATM 67 O UNK 0 12.798 0.249 0.904 0.00 0.00 O+0 HETATM 68 C UNK 0 9.657 -0.883 -1.133 0.00 0.00 C+0 HETATM 69 C UNK 0 9.188 -0.570 0.255 0.00 0.00 C+0 HETATM 70 O UNK 0 8.590 -1.030 -2.016 0.00 0.00 O+0 HETATM 71 C UNK 0 5.054 -1.128 -0.588 0.00 0.00 C+0 HETATM 72 C UNK 0 5.701 -2.259 -1.333 0.00 0.00 C+0 HETATM 73 O UNK 0 3.710 -0.978 -0.910 0.00 0.00 O+0 HETATM 74 C UNK 0 1.400 -5.954 -0.374 0.00 0.00 C+0 HETATM 75 O UNK 0 2.646 -5.911 -0.271 0.00 0.00 O+0 HETATM 76 C UNK 0 0.699 -7.160 -0.834 0.00 0.00 C+0 HETATM 77 C UNK 0 1.382 -8.308 -1.184 0.00 0.00 C+0 HETATM 78 O UNK 0 2.738 -8.375 -1.109 0.00 0.00 O+0 HETATM 79 C UNK 0 0.691 -9.454 -1.632 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.676 -9.433 -1.722 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.360 -8.292 -1.374 0.00 0.00 C+0 HETATM 82 O UNK 0 -2.742 -8.247 -1.458 0.00 0.00 O+0 HETATM 83 C UNK 0 -0.686 -7.160 -0.933 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.428 -5.953 -0.575 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.677 -5.925 -0.655 0.00 0.00 O+0 HETATM 86 H UNK 0 1.375 2.459 2.753 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.272 1.868 2.545 0.00 0.00 H+0 HETATM 88 H UNK 0 1.037 1.432 1.331 0.00 0.00 H+0 HETATM 89 H UNK 0 0.694 0.428 4.175 0.00 0.00 H+0 HETATM 90 H UNK 0 2.273 0.308 3.227 0.00 0.00 H+0 HETATM 91 H UNK 0 0.355 -2.635 3.466 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.291 0.008 2.797 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.248 -1.738 3.140 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.903 -0.390 0.474 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.139 0.590 0.094 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.122 -1.255 -1.044 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.869 -0.302 -1.830 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.306 1.326 -2.311 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.599 -0.925 -1.668 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.370 -0.996 -0.384 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.270 -2.058 -1.881 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.812 -1.485 -3.334 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.514 0.192 -3.864 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.086 -0.538 -4.239 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.541 2.661 -0.968 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.174 3.049 -0.421 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.314 1.894 2.277 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.885 3.491 1.717 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.809 2.331 2.642 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.224 0.201 2.427 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.168 3.743 0.609 0.00 0.00 H+0 HETATM 112 H UNK 0 -11.813 4.126 0.660 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.817 3.977 -1.424 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.252 2.192 -1.137 0.00 0.00 H+0 HETATM 115 H UNK 0 -14.607 4.612 0.111 0.00 0.00 H+0 HETATM 116 H UNK 0 -15.160 3.749 -1.411 0.00 0.00 H+0 HETATM 117 H UNK 0 -15.792 1.788 -0.166 0.00 0.00 H+0 HETATM 118 H UNK 0 -15.861 4.127 1.423 0.00 0.00 H+0 HETATM 119 H UNK 0 -13.632 1.212 0.624 0.00 0.00 H+0 HETATM 120 H UNK 0 -15.172 1.964 3.175 0.00 0.00 H+0 HETATM 121 H UNK 0 -15.419 0.495 2.087 0.00 0.00 H+0 HETATM 122 H UNK 0 -13.873 0.668 2.919 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.258 3.157 -1.325 0.00 0.00 H+0 HETATM 124 H UNK 0 -11.044 2.172 -2.285 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.829 0.900 -2.414 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.090 0.763 -1.093 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.245 2.335 -0.100 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.982 2.481 2.383 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.720 3.678 1.760 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.379 3.635 1.046 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.477 -3.068 0.278 0.00 0.00 H+0 HETATM 132 H UNK 0 3.407 -3.091 0.757 0.00 0.00 H+0 HETATM 133 H UNK 0 0.913 -0.431 0.432 0.00 0.00 H+0 HETATM 134 H UNK 0 2.215 0.198 -0.337 0.00 0.00 H+0 HETATM 135 H UNK 0 4.691 0.550 1.414 0.00 0.00 H+0 HETATM 136 H UNK 0 3.381 1.678 1.006 0.00 0.00 H+0 HETATM 137 H UNK 0 4.152 1.643 -1.324 0.00 0.00 H+0 HETATM 138 H UNK 0 6.733 1.560 1.261 0.00 0.00 H+0 HETATM 139 H UNK 0 7.477 3.131 0.621 0.00 0.00 H+0 HETATM 140 H UNK 0 6.049 3.139 1.659 0.00 0.00 H+0 HETATM 141 H UNK 0 5.043 4.555 0.197 0.00 0.00 H+0 HETATM 142 H UNK 0 5.174 4.091 -1.580 0.00 0.00 H+0 HETATM 143 H UNK 0 3.824 3.521 -0.592 0.00 0.00 H+0 HETATM 144 H UNK 0 5.516 0.106 -2.205 0.00 0.00 H+0 HETATM 145 H UNK 0 7.083 -0.015 -2.898 0.00 0.00 H+0 HETATM 146 H UNK 0 8.590 1.998 -1.360 0.00 0.00 H+0 HETATM 147 H UNK 0 8.133 1.976 -3.085 0.00 0.00 H+0 HETATM 148 H UNK 0 9.935 0.567 -3.681 0.00 0.00 H+0 HETATM 149 H UNK 0 10.412 2.869 -2.102 0.00 0.00 H+0 HETATM 150 H UNK 0 11.439 -0.417 -2.186 0.00 0.00 H+0 HETATM 151 H UNK 0 12.809 -0.023 -1.077 0.00 0.00 H+0 HETATM 152 H UNK 0 12.800 2.927 -0.391 0.00 0.00 H+0 HETATM 153 H UNK 0 13.442 2.027 -1.764 0.00 0.00 H+0 HETATM 154 H UNK 0 15.125 0.936 -0.245 0.00 0.00 H+0 HETATM 155 H UNK 0 15.206 2.742 -0.224 0.00 0.00 H+0 HETATM 156 H UNK 0 14.332 2.933 1.911 0.00 0.00 H+0 HETATM 157 H UNK 0 15.841 1.802 2.845 0.00 0.00 H+0 HETATM 158 H UNK 0 13.236 0.627 2.816 0.00 0.00 H+0 HETATM 159 H UNK 0 12.166 3.232 1.862 0.00 0.00 H+0 HETATM 160 H UNK 0 11.025 1.834 1.493 0.00 0.00 H+0 HETATM 161 H UNK 0 11.619 2.127 3.129 0.00 0.00 H+0 HETATM 162 H UNK 0 10.159 -1.876 -1.093 0.00 0.00 H+0 HETATM 163 H UNK 0 8.969 0.479 0.451 0.00 0.00 H+0 HETATM 164 H UNK 0 9.954 -0.898 0.992 0.00 0.00 H+0 HETATM 165 H UNK 0 8.292 -1.193 0.454 0.00 0.00 H+0 HETATM 166 H UNK 0 5.158 -1.228 0.486 0.00 0.00 H+0 HETATM 167 H UNK 0 5.023 -3.140 -1.324 0.00 0.00 H+0 HETATM 168 H UNK 0 6.610 -2.551 -0.801 0.00 0.00 H+0 HETATM 169 H UNK 0 5.869 -2.020 -2.402 0.00 0.00 H+0 HETATM 170 H UNK 0 3.469 -7.803 -0.859 0.00 0.00 H+0 HETATM 171 H UNK 0 1.256 -10.343 -1.903 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.196 -10.330 -2.073 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.226 -9.073 -1.780 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 90 CONECT 3 2 4 5 44 CONECT 4 3 91 CONECT 5 3 6 92 93 CONECT 6 5 7 36 94 CONECT 7 6 8 CONECT 8 7 9 35 95 CONECT 9 8 10 96 97 CONECT 10 9 11 14 98 CONECT 11 10 12 13 CONECT 12 11 99 100 101 CONECT 13 11 102 103 104 CONECT 14 10 15 33 105 CONECT 15 14 16 CONECT 16 15 17 32 106 CONECT 17 16 18 107 108 CONECT 18 17 19 20 109 CONECT 19 18 110 CONECT 20 18 21 30 111 CONECT 21 20 22 CONECT 22 21 23 29 112 CONECT 23 22 24 113 114 CONECT 24 23 25 115 116 CONECT 25 24 26 27 117 CONECT 26 25 118 CONECT 27 25 28 29 119 CONECT 28 27 120 121 122 CONECT 29 27 22 CONECT 30 20 31 32 123 CONECT 31 30 124 125 126 CONECT 32 30 16 CONECT 33 14 34 35 127 CONECT 34 33 128 129 130 CONECT 35 33 8 CONECT 36 6 37 43 CONECT 37 36 38 39 CONECT 38 37 131 CONECT 39 37 40 84 CONECT 40 39 41 74 CONECT 41 40 42 43 CONECT 42 41 132 CONECT 43 41 44 36 CONECT 44 43 45 3 133 CONECT 45 44 46 CONECT 46 45 47 73 134 CONECT 47 46 48 135 136 CONECT 48 47 49 52 137 CONECT 49 48 50 51 CONECT 50 49 138 139 140 CONECT 51 49 141 142 143 CONECT 52 48 53 71 144 CONECT 53 52 54 CONECT 54 53 55 70 145 CONECT 55 54 56 146 147 CONECT 56 55 57 58 148 CONECT 57 56 149 CONECT 58 56 59 68 150 CONECT 59 58 60 CONECT 60 59 61 67 151 CONECT 61 60 62 152 153 CONECT 62 61 63 154 155 CONECT 63 62 64 65 156 CONECT 64 63 157 CONECT 65 63 66 67 158 CONECT 66 65 159 160 161 CONECT 67 65 60 CONECT 68 58 69 70 162 CONECT 69 68 163 164 165 CONECT 70 68 54 CONECT 71 52 72 73 166 CONECT 72 71 167 168 169 CONECT 73 71 46 CONECT 74 40 75 76 CONECT 75 74 CONECT 76 74 77 83 CONECT 77 76 78 79 CONECT 78 77 170 CONECT 79 77 80 171 CONECT 80 79 81 172 CONECT 81 80 82 83 CONECT 82 81 173 CONECT 83 81 84 76 CONECT 84 83 85 39 CONECT 85 84 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 2 CONECT 91 4 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 8 CONECT 96 9 CONECT 97 9 CONECT 98 10 CONECT 99 12 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 13 CONECT 104 13 CONECT 105 14 CONECT 106 16 CONECT 107 17 CONECT 108 17 CONECT 109 18 CONECT 110 19 CONECT 111 20 CONECT 112 22 CONECT 113 23 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 26 CONECT 119 27 CONECT 120 28 CONECT 121 28 CONECT 122 28 CONECT 123 30 CONECT 124 31 CONECT 125 31 CONECT 126 31 CONECT 127 33 CONECT 128 34 CONECT 129 34 CONECT 130 34 CONECT 131 38 CONECT 132 42 CONECT 133 44 CONECT 134 46 CONECT 135 47 CONECT 136 47 CONECT 137 48 CONECT 138 50 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 51 CONECT 144 52 CONECT 145 54 CONECT 146 55 CONECT 147 55 CONECT 148 56 CONECT 149 57 CONECT 150 58 CONECT 151 60 CONECT 152 61 CONECT 153 61 CONECT 154 62 CONECT 155 62 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 66 CONECT 160 66 CONECT 161 66 CONECT 162 68 CONECT 163 69 CONECT 164 69 CONECT 165 69 CONECT 166 71 CONECT 167 72 CONECT 168 72 CONECT 169 72 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 82 MASTER 0 0 0 0 0 0 0 0 173 0 364 0 END SMILES for NP0008534 (Obelmycin D)[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])C3([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] INCHI for NP0008534 (Obelmycin D)InChI=1S/C60H88N2O23/c1-12-60(73)23-38(80-41-19-30(61(8)9)55(26(4)76-41)83-43-21-36(67)57(28(6)78-43)81-39-17-15-32(63)24(2)74-39)47-50(54(72)49-48(53(47)71)51(69)45-34(65)13-14-35(66)46(45)52(49)70)59(60)85-42-20-31(62(10)11)56(27(5)77-42)84-44-22-37(68)58(29(7)79-44)82-40-18-16-33(64)25(3)75-40/h13-14,24-33,36-44,55-59,63-68,71-73H,12,15-23H2,1-11H3/t24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,36-,37+,38-,39-,40-,41-,42-,43+,44-,55-,56-,57+,58-,59-,60+/m0/s1 3D Structure for NP0008534 (Obelmycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H88N2O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1205.3550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1204.57779 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7S,8R,10S)-10-{[(2R,4R,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7S,8R,10S)-10-{[(2R,4R,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([C@@H](O[C@@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2[C@@H]1O[C@H]1C[C@H]([C@@H](O[C@H]2C[C@@H](O)[C@@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@@H](C)O2)[C@H](C)O1)N(C)C)C(=O)C1=C(O)C=CC(O)=C1C3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H88N2O23/c1-12-60(73)23-38(80-41-19-30(61(8)9)55(26(4)76-41)83-43-21-36(67)57(28(6)78-43)81-39-17-15-32(63)24(2)74-39)47-50(54(72)49-48(53(47)71)51(69)45-34(65)13-14-35(66)46(45)52(49)70)59(60)85-42-20-31(62(10)11)56(27(5)77-42)84-44-22-37(68)58(29(7)79-44)82-40-18-16-33(64)25(3)75-40/h13-14,24-33,36-44,55-59,63-68,71-73H,12,15-23H2,1-11H3/t24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,36-,37+,38-,39-,40-,41-,42-,43+,44-,55-,56-,57+,58-,59-,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NWSULKNDMBRCNS-NSBUQMFKSA-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 | NPA021283 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017178 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443208 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589239 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
