Showing NP-Card for Ibu-epidemethoxylyngbyastatin 3 (NP0010224)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:49:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:05:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010224 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ibu-epidemethoxylyngbyastatin 3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ibu-epidemethoxylyngbyastatin 3 is found in Leptolyngbya sp. Ibu-epidemethoxylyngbyastatin 3 was first documented in 2011 (PMID: 21806012). Based on a literature review very few articles have been published on Ibu-Epidemethoxylyngbyastatin 3. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010224 (Ibu-epidemethoxylyngbyastatin 3)
Mrv1652307012121313D
152153 0 0 0 0 999 V2000
6.5033 -5.7982 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5004 -4.6649 1.9250 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0964 -4.0523 0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1034 -2.9491 0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8307 -3.2663 1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -3.9682 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -3.4086 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 -5.2561 -0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9967 -5.0556 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 -6.0703 0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 -7.1509 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 -5.9573 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 -5.7677 0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 -6.0120 -1.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4441 -6.7414 -2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -6.8163 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -4.7056 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -4.2611 -3.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 -3.7894 -1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9745 -4.0009 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -2.4510 -1.4987 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 -1.2276 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -0.4504 -2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -0.6838 -0.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1214 -1.5695 0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0943 -0.9097 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 -0.1294 2.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4667 0.4859 3.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 0.3104 3.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3153 -0.4832 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -1.0934 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 -0.0980 -1.1614 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -0.9004 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4489 1.2191 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 1.4072 -0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 2.3530 -0.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3655 3.5960 -0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2392 3.3908 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2131 4.0951 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 2.7193 -1.7604 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 2.4653 -3.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 3.3171 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 4.2625 -2.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 2.9447 -0.5304 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5741 3.6900 0.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 4.1352 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 3.7348 2.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 5.0117 1.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0854 6.4281 1.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1058 7.4845 1.2548 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4262 8.8265 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 7.3724 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 4.8380 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 5.5607 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2284 3.8716 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 3.9782 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 2.6957 0.7188 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5550 2.7940 1.5468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8641 2.5035 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 3.3292 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 1.3349 0.3434 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9069 1.7276 -0.9951 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1112 2.6074 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 0.4163 -1.6191 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0350 0.6277 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2939 0.4090 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 -0.5804 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 -0.6640 1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -1.7062 1.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8797 -1.7247 2.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 -5.5538 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2322 -5.9069 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 -6.7404 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1022 -3.9574 2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 -5.0607 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0629 -3.6721 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9522 -2.6235 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6986 -2.9006 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 -5.8138 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2585 -4.4651 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6963 -6.8800 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 -8.0859 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0157 -7.3166 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -7.3940 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8830 -7.0602 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3116 -7.7665 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -4.1346 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8600 -4.0784 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -3.1325 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 -4.8848 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 -2.4033 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 0.2095 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5169 -2.5548 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 -1.8045 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 0.0057 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1498 1.1183 4.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5523 0.7745 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3868 -0.6325 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7747 -1.7208 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 -0.9923 -3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7815 -0.4428 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8937 -1.9154 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 2.1048 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6740 4.4277 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3968 4.3428 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2593 3.0474 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7245 2.7006 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1213 4.6139 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4810 3.3574 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5848 3.9167 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3659 4.8609 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1521 6.4655 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8856 6.6288 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 7.4781 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 9.6229 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 9.0903 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6591 8.7852 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8089 8.3000 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 7.1542 3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8804 6.4854 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 4.8400 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0182 6.2293 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 6.0657 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 2.5381 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4047 1.7817 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 3.1196 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1227 0.8460 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 2.1407 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8672 3.6567 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6769 2.6086 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7472 2.2010 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -0.2781 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1499 0.0191 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1438 0.6428 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8062 -0.2824 -3.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6437 1.5347 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 -1.5900 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -0.7840 3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9688 -1.6370 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3687 -2.5503 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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46 47 2 0 0 0 0
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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
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55 56 2 0 0 0 0
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31 26 1 0 0 0 0
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1 73 1 0 0 0 0
2 74 1 0 0 0 0
2 75 1 0 0 0 0
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3 77 1 0 0 0 0
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11 84 1 0 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
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70152 1 0 0 0 0
M END
3D MOL for NP0010224 (Ibu-epidemethoxylyngbyastatin 3)
RDKit 3D
152153 0 0 0 0 0 0 0 0999 V2000
6.5033 -5.7982 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5004 -4.6649 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 -4.0523 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1034 -2.9491 0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8307 -3.2663 1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -3.9682 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -3.4086 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 -5.2561 -0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9967 -5.0556 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 -6.0703 0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 -7.1509 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 -5.9573 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 -5.7677 0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 -6.0120 -1.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4441 -6.7414 -2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -6.8163 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -4.7056 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -4.2611 -3.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 -3.7894 -1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9745 -4.0009 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -2.4510 -1.4987 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 -1.2276 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -0.4504 -2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -0.6838 -0.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1214 -1.5695 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 -0.9097 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 -0.1294 2.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4667 0.4859 3.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 0.3104 3.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3153 -0.4832 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -1.0934 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 -0.0980 -1.1614 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -0.9004 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4489 1.2191 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3655 3.5960 -0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.4225 3.3171 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4377 2.9447 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 3.6900 0.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 4.1352 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 3.7348 2.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 5.0117 1.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0854 6.4281 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 7.4845 1.2548 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4262 8.8265 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 7.3724 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 4.8380 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 5.5607 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2284 3.8716 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 3.9782 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 2.6957 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 2.7940 1.5468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8641 2.5035 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 3.3292 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 1.3349 0.3434 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9069 1.7276 -0.9951 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1112 2.6074 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 0.4163 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0350 0.6277 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2939 0.4090 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 -0.5804 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 -0.6640 1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -1.7062 1.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8797 -1.7247 2.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 -5.5538 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2322 -5.9069 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 -6.7404 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1022 -3.9574 2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 -5.0607 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0629 -3.6721 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7925 -4.8716 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -2.6235 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6986 -2.9006 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 -5.8138 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 -4.4582 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 -4.4651 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 -6.0213 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 -6.8800 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 -8.0859 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0157 -7.3166 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -7.3940 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2758 0.2095 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1498 1.1183 4.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1744 -0.9923 -3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7815 -0.4428 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8937 -1.9154 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 2.1048 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6740 4.4277 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3968 4.3428 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2593 3.0474 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7245 2.7006 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1213 4.6139 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4810 3.3574 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6748 4.9165 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5215 3.4007 -3.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3659 4.8609 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8856 6.6288 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 7.4781 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 9.6229 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 9.0903 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8089 8.3000 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 7.1542 3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8804 6.4854 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 4.8400 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0182 6.2293 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 6.0657 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 2.5381 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4047 1.7817 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 3.1196 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1227 0.8460 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 2.1407 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8672 3.6567 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6769 2.6086 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7472 2.2010 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -0.2781 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1499 0.0191 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1438 0.6428 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8062 -0.2824 -3.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6437 1.5347 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 -1.5900 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -0.7840 3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9688 -1.6370 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3687 -2.5503 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
14 15 1 6
14 16 1 0
14 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
24 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
36 40 1 0
40 41 1 0
40 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
48 53 1 0
53 54 1 0
53 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
61 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
69 4 1 0
31 26 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 6
5 79 1 0
8 80 1 1
9 81 1 0
9 82 1 0
9 83 1 0
11 84 1 0
11 85 1 0
11 86 1 0
15 87 1 0
15 88 1 0
15 89 1 0
16 90 1 0
16 91 1 0
16 92 1 0
19 93 1 1
20 94 1 0
20 95 1 0
20 96 1 0
21 97 1 0
24 98 1 1
25 99 1 0
25100 1 0
27101 1 0
28102 1 0
29103 1 0
30104 1 0
31105 1 0
33106 1 0
33107 1 0
33108 1 0
36109 1 1
37110 1 1
38111 1 0
38112 1 0
38113 1 0
39114 1 0
39115 1 0
39116 1 0
41117 1 0
41118 1 0
41119 1 0
44120 1 0
44121 1 0
45122 1 0
48123 1 1
49124 1 0
49125 1 0
50126 1 6
51127 1 0
51128 1 0
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52130 1 0
52131 1 0
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54133 1 0
54134 1 0
54135 1 0
57136 1 0
57137 1 0
58138 1 0
61139 1 1
62140 1 6
63141 1 0
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63143 1 0
64144 1 0
64145 1 0
65146 1 0
65147 1 0
65148 1 0
69149 1 6
70150 1 0
70151 1 0
70152 1 0
M END
3D SDF for NP0010224 (Ibu-epidemethoxylyngbyastatin 3)
Mrv1652307012121313D
152153 0 0 0 0 999 V2000
6.5033 -5.7982 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5004 -4.6649 1.9250 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0964 -4.0523 0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1034 -2.9491 0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8307 -3.2663 1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -3.9682 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -3.4086 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 -5.2561 -0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9967 -5.0556 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 -6.0703 0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 -7.1509 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 -5.9573 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 -5.7677 0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 -6.0120 -1.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4441 -6.7414 -2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -6.8163 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -4.7056 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -4.2611 -3.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 -3.7894 -1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9745 -4.0009 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -2.4510 -1.4987 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 -1.2276 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -0.4504 -2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -0.6838 -0.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1214 -1.5695 0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0943 -0.9097 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 -0.1294 2.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4667 0.4859 3.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 0.3104 3.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3153 -0.4832 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -1.0934 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 -0.0980 -1.1614 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -0.9004 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4489 1.2191 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 1.4072 -0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 2.3530 -0.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3655 3.5960 -0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2392 3.3908 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2131 4.0951 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 2.7193 -1.7604 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 2.4653 -3.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 3.3171 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 4.2625 -2.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 2.9447 -0.5304 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5741 3.6900 0.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 4.1352 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 3.7348 2.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 5.0117 1.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0854 6.4281 1.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1058 7.4845 1.2548 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4262 8.8265 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 7.3724 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 4.8380 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 5.5607 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2284 3.8716 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 3.9782 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 2.6957 0.7188 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5550 2.7940 1.5468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8641 2.5035 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 3.3292 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 1.3349 0.3434 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9069 1.7276 -0.9951 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1112 2.6074 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 0.4163 -1.6191 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0350 0.6277 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2939 0.4090 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 -0.5804 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 -0.6640 1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -1.7062 1.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8797 -1.7247 2.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 -5.5538 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2322 -5.9069 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 -6.7404 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1022 -3.9574 2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 -5.0607 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0629 -3.6721 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7925 -4.8716 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -2.6235 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6986 -2.9006 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 -5.8138 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 -4.4582 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 -4.4651 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 -6.0213 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 -6.8800 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 -8.0859 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0157 -7.3166 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -7.3940 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 -7.4594 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0093 -6.0397 -3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 -7.0602 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 -6.3141 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3116 -7.7665 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -4.1346 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8600 -4.0784 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -3.1325 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0806 -2.4033 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 0.2095 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5169 -2.5548 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 -1.8045 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 0.0057 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1498 1.1183 4.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5523 0.7745 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3868 -0.6325 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7747 -1.7208 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 -0.9923 -3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7815 -0.4428 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8937 -1.9154 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 2.1048 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3968 4.3428 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2593 3.0474 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3659 4.8609 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1521 6.4655 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8856 6.6288 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 7.4781 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 9.6229 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 9.0903 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6591 8.7852 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8089 8.3000 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 7.1542 3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8804 6.4854 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 4.8400 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0182 6.2293 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 6.0657 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 2.5381 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4047 1.7817 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 3.1196 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1227 0.8460 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 2.1407 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8672 3.6567 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6769 2.6086 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7472 2.2010 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -0.2781 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1499 0.0191 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1438 0.6428 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8062 -0.2824 -3.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6437 1.5347 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 -1.5900 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -0.7840 3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9688 -1.6370 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3687 -2.5503 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 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
24 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 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
48 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
61 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 4 1 0 0 0 0
31 26 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
2 74 1 0 0 0 0
2 75 1 0 0 0 0
3 76 1 0 0 0 0
3 77 1 0 0 0 0
4 78 1 6 0 0 0
5 79 1 0 0 0 0
8 80 1 1 0 0 0
9 81 1 0 0 0 0
9 82 1 0 0 0 0
9 83 1 0 0 0 0
11 84 1 0 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
16 92 1 0 0 0 0
19 93 1 1 0 0 0
20 94 1 0 0 0 0
20 95 1 0 0 0 0
20 96 1 0 0 0 0
21 97 1 0 0 0 0
24 98 1 1 0 0 0
25 99 1 0 0 0 0
25100 1 0 0 0 0
27101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 0 0 0 0
33106 1 0 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
36109 1 1 0 0 0
37110 1 1 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
38113 1 0 0 0 0
39114 1 0 0 0 0
39115 1 0 0 0 0
39116 1 0 0 0 0
41117 1 0 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
44120 1 0 0 0 0
44121 1 0 0 0 0
45122 1 0 0 0 0
48123 1 1 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
50126 1 6 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
52132 1 0 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
57136 1 0 0 0 0
57137 1 0 0 0 0
58138 1 0 0 0 0
61139 1 1 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
64144 1 0 0 0 0
64145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
65148 1 0 0 0 0
69149 1 6 0 0 0
70150 1 0 0 0 0
70151 1 0 0 0 0
70152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010224
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H82N8O11/c1-17-22-36-32(8)49(68)70-42(31(7)18-2)47(66)53-27-39(60)57(14)37(25-29(3)4)45(64)52-28-40(61)59(16)41(30(5)6)48(67)58(15)38(26-35-23-20-19-21-24-35)46(65)54-33(9)43(62)51(11,12)50(69)56(13)34(10)44(63)55-36/h19-21,23-24,29-34,36-38,41-42H,17-18,22,25-28H2,1-16H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t31-,32-,33-,34-,36+,37-,38-,41-,42-/m0/s1
> <INCHI_KEY>
IIRHRPDTNGFOSK-ONMSWCRESA-N
> <FORMULA>
C51H82N8O11
> <MOLECULAR_WEIGHT>
983.262
> <EXACT_MASS>
982.610305492
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
107.22110972593597
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2-[(2S)-butan-2-yl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-(propan-2-yl)-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
> <ALOGPS_LOGP>
4.37
> <JCHEM_LOGP>
3.7034164436666694
> <ALOGPS_LOGS>
-5.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.56243613648262
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.097285164514322
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7521214754817755
> <JCHEM_POLAR_SURFACE_AREA>
241.01
> <JCHEM_REFRACTIVITY>
262.5051000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.51e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2-[(2S)-butan-2-yl]-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010224 (Ibu-epidemethoxylyngbyastatin 3)
RDKit 3D
152153 0 0 0 0 0 0 0 0999 V2000
6.5033 -5.7982 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5004 -4.6649 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 -4.0523 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1034 -2.9491 0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8307 -3.2663 1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -3.9682 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -3.4086 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 -5.2561 -0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9967 -5.0556 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 -6.0703 0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 -7.1509 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 -5.9573 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 -5.7677 0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 -6.0120 -1.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4441 -6.7414 -2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -6.8163 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -4.7056 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -4.2611 -3.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 -3.7894 -1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9745 -4.0009 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -2.4510 -1.4987 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 -1.2276 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -0.4504 -2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -0.6838 -0.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1214 -1.5695 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 -0.9097 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 -0.1294 2.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4667 0.4859 3.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 0.3104 3.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3153 -0.4832 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -1.0934 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 -0.0980 -1.1614 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -0.9004 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4489 1.2191 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 1.4072 -0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 2.3530 -0.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3655 3.5960 -0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2392 3.3908 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2131 4.0951 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 2.7193 -1.7604 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 2.4653 -3.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 3.3171 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 4.2625 -2.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 2.9447 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 3.6900 0.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 4.1352 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 3.7348 2.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 5.0117 1.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0854 6.4281 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 7.4845 1.2548 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4262 8.8265 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 7.3724 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 4.8380 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 5.5607 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2284 3.8716 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 3.9782 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 2.6957 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 2.7940 1.5468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8641 2.5035 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 3.3292 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 1.3349 0.3434 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9069 1.7276 -0.9951 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1112 2.6074 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 0.4163 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0350 0.6277 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2939 0.4090 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 -0.5804 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 -0.6640 1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -1.7062 1.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8797 -1.7247 2.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 -5.5538 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2322 -5.9069 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 -6.7404 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1022 -3.9574 2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 -5.0607 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0629 -3.6721 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7925 -4.8716 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -2.6235 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6986 -2.9006 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 -5.8138 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 -4.4582 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 -4.4651 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 -6.0213 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 -6.8800 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 -8.0859 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0157 -7.3166 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -7.3940 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 -7.4594 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0093 -6.0397 -3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 -7.0602 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 -6.3141 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3116 -7.7665 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -4.1346 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8600 -4.0784 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -3.1325 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 -4.8848 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 -2.4033 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 0.2095 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5169 -2.5548 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 -1.8045 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 0.0057 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1498 1.1183 4.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5523 0.7745 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3868 -0.6325 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7747 -1.7208 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 -0.9923 -3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7815 -0.4428 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8937 -1.9154 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 2.1048 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6740 4.4277 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3968 4.3428 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2593 3.0474 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7245 2.7006 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1213 4.6139 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4810 3.3574 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6748 4.9165 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5215 3.4007 -3.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 2.0516 -3.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 1.6979 -3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 1.8516 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3925 2.9681 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 3.9167 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3659 4.8609 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1521 6.4655 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8856 6.6288 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 7.4781 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 9.6229 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 9.0903 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6591 8.7852 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8089 8.3000 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 7.1542 3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8804 6.4854 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 4.8400 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0182 6.2293 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 6.0657 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 2.5381 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4047 1.7817 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 3.1196 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1227 0.8460 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 2.1407 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8672 3.6567 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6769 2.6086 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7472 2.2010 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -0.2781 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1499 0.0191 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1438 0.6428 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8062 -0.2824 -3.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6437 1.5347 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 -1.5900 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -0.7840 3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9688 -1.6370 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3687 -2.5503 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
14 15 1 6
14 16 1 0
14 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
24 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
36 40 1 0
40 41 1 0
40 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
48 53 1 0
53 54 1 0
53 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
61 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
69 4 1 0
31 26 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 6
5 79 1 0
8 80 1 1
9 81 1 0
9 82 1 0
9 83 1 0
11 84 1 0
11 85 1 0
11 86 1 0
15 87 1 0
15 88 1 0
15 89 1 0
16 90 1 0
16 91 1 0
16 92 1 0
19 93 1 1
20 94 1 0
20 95 1 0
20 96 1 0
21 97 1 0
24 98 1 1
25 99 1 0
25100 1 0
27101 1 0
28102 1 0
29103 1 0
30104 1 0
31105 1 0
33106 1 0
33107 1 0
33108 1 0
36109 1 1
37110 1 1
38111 1 0
38112 1 0
38113 1 0
39114 1 0
39115 1 0
39116 1 0
41117 1 0
41118 1 0
41119 1 0
44120 1 0
44121 1 0
45122 1 0
48123 1 1
49124 1 0
49125 1 0
50126 1 6
51127 1 0
51128 1 0
51129 1 0
52130 1 0
52131 1 0
52132 1 0
54133 1 0
54134 1 0
54135 1 0
57136 1 0
57137 1 0
58138 1 0
61139 1 1
62140 1 6
63141 1 0
63142 1 0
63143 1 0
64144 1 0
64145 1 0
65146 1 0
65147 1 0
65148 1 0
69149 1 6
70150 1 0
70151 1 0
70152 1 0
M END
PDB for NP0010224 (Ibu-epidemethoxylyngbyastatin 3)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 6.503 -5.798 1.642 0.00 0.00 C+0 HETATM 2 C UNK 0 5.500 -4.665 1.925 0.00 0.00 C+0 HETATM 3 C UNK 0 5.096 -4.052 0.629 0.00 0.00 C+0 HETATM 4 C UNK 0 4.103 -2.949 0.688 0.00 0.00 C+0 HETATM 5 N UNK 0 2.831 -3.266 1.266 0.00 0.00 N+0 HETATM 6 C UNK 0 1.757 -3.968 0.692 0.00 0.00 C+0 HETATM 7 O UNK 0 0.596 -3.409 0.784 0.00 0.00 O+0 HETATM 8 C UNK 0 1.763 -5.256 -0.002 0.00 0.00 C+0 HETATM 9 C UNK 0 1.997 -5.056 -1.458 0.00 0.00 C+0 HETATM 10 N UNK 0 0.597 -6.070 0.326 0.00 0.00 N+0 HETATM 11 C UNK 0 0.836 -7.151 1.319 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.699 -5.957 -0.145 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.621 -5.768 0.754 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.267 -6.012 -1.510 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.444 -6.741 -2.519 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.599 -6.816 -1.462 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.660 -4.706 -2.070 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.195 -4.261 -3.105 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.681 -3.789 -1.419 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.974 -4.001 -2.168 0.00 0.00 C+0 HETATM 21 N UNK 0 -2.156 -2.451 -1.499 0.00 0.00 N+0 HETATM 22 C UNK 0 -2.855 -1.228 -1.534 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.657 -0.450 -2.543 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.811 -0.684 -0.553 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.121 -1.569 0.606 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.094 -0.910 1.533 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.606 -0.129 2.546 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.467 0.486 3.413 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.844 0.310 3.253 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.315 -0.483 2.222 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.438 -1.093 1.361 0.00 0.00 C+0 HETATM 32 N UNK 0 -4.987 -0.098 -1.161 0.00 0.00 N+0 HETATM 33 C UNK 0 -5.797 -0.900 -2.094 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.449 1.219 -0.934 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.692 1.407 -0.970 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.565 2.353 -0.665 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.365 3.596 -0.329 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.239 3.391 0.902 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.213 4.095 -1.455 0.00 0.00 C+0 HETATM 40 N UNK 0 -3.694 2.719 -1.760 0.00 0.00 N+0 HETATM 41 C UNK 0 -4.171 2.465 -3.102 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.422 3.317 -1.576 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.063 4.263 -2.363 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.438 2.945 -0.530 0.00 0.00 C+0 HETATM 45 N UNK 0 -1.574 3.690 0.694 0.00 0.00 N+0 HETATM 46 C UNK 0 -0.570 4.135 1.566 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.652 3.735 2.791 0.00 0.00 O+0 HETATM 48 C UNK 0 0.579 5.012 1.259 0.00 0.00 C+0 HETATM 49 C UNK 0 0.085 6.428 1.502 0.00 0.00 C+0 HETATM 50 C UNK 0 1.106 7.484 1.255 0.00 0.00 C+0 HETATM 51 C UNK 0 0.426 8.826 1.551 0.00 0.00 C+0 HETATM 52 C UNK 0 2.235 7.372 2.281 0.00 0.00 C+0 HETATM 53 N UNK 0 1.175 4.838 -0.022 0.00 0.00 N+0 HETATM 54 C UNK 0 0.833 5.561 -1.233 0.00 0.00 C+0 HETATM 55 C UNK 0 2.228 3.872 -0.179 0.00 0.00 C+0 HETATM 56 O UNK 0 3.094 3.978 -1.097 0.00 0.00 O+0 HETATM 57 C UNK 0 2.366 2.696 0.719 0.00 0.00 C+0 HETATM 58 N UNK 0 3.555 2.794 1.547 0.00 0.00 N+0 HETATM 59 C UNK 0 4.864 2.503 1.133 0.00 0.00 C+0 HETATM 60 O UNK 0 5.781 3.329 1.468 0.00 0.00 O+0 HETATM 61 C UNK 0 5.302 1.335 0.343 0.00 0.00 C+0 HETATM 62 C UNK 0 5.907 1.728 -0.995 0.00 0.00 C+0 HETATM 63 C UNK 0 7.111 2.607 -0.845 0.00 0.00 C+0 HETATM 64 C UNK 0 6.403 0.416 -1.619 0.00 0.00 C+0 HETATM 65 C UNK 0 7.035 0.628 -2.956 0.00 0.00 C+0 HETATM 66 O UNK 0 4.294 0.409 0.094 0.00 0.00 O+0 HETATM 67 C UNK 0 3.822 -0.580 0.899 0.00 0.00 C+0 HETATM 68 O UNK 0 2.648 -0.664 1.370 0.00 0.00 O+0 HETATM 69 C UNK 0 4.730 -1.706 1.301 0.00 0.00 C+0 HETATM 70 C UNK 0 4.880 -1.725 2.774 0.00 0.00 C+0 HETATM 71 H UNK 0 7.043 -5.554 0.700 0.00 0.00 H+0 HETATM 72 H UNK 0 7.232 -5.907 2.448 0.00 0.00 H+0 HETATM 73 H UNK 0 5.952 -6.740 1.436 0.00 0.00 H+0 HETATM 74 H UNK 0 6.102 -3.957 2.563 0.00 0.00 H+0 HETATM 75 H UNK 0 4.626 -5.061 2.456 0.00 0.00 H+0 HETATM 76 H UNK 0 6.063 -3.672 0.162 0.00 0.00 H+0 HETATM 77 H UNK 0 4.793 -4.872 -0.073 0.00 0.00 H+0 HETATM 78 H UNK 0 3.952 -2.624 -0.406 0.00 0.00 H+0 HETATM 79 H UNK 0 2.699 -2.901 2.269 0.00 0.00 H+0 HETATM 80 H UNK 0 2.680 -5.814 0.356 0.00 0.00 H+0 HETATM 81 H UNK 0 2.956 -4.458 -1.532 0.00 0.00 H+0 HETATM 82 H UNK 0 1.258 -4.465 -1.989 0.00 0.00 H+0 HETATM 83 H UNK 0 2.284 -6.021 -1.959 0.00 0.00 H+0 HETATM 84 H UNK 0 1.696 -6.880 1.964 0.00 0.00 H+0 HETATM 85 H UNK 0 1.127 -8.086 0.803 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.016 -7.317 1.971 0.00 0.00 H+0 HETATM 87 H UNK 0 0.330 -7.394 -2.052 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.037 -7.459 -3.162 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.009 -6.040 -3.285 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.883 -7.060 -2.479 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.337 -6.314 -0.844 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.312 -7.766 -0.948 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.856 -4.135 -0.366 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.860 -4.078 -1.513 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.109 -3.132 -2.845 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.914 -4.885 -2.870 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.081 -2.403 -1.538 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.276 0.210 -0.088 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.517 -2.555 0.273 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.230 -1.805 1.225 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.545 0.006 2.667 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.150 1.118 4.237 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.552 0.775 3.910 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.387 -0.633 2.080 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.775 -1.721 0.545 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.174 -0.992 -3.008 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.782 -0.443 -2.295 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.894 -1.915 -1.664 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.995 2.105 0.269 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.674 4.428 -0.059 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.397 4.343 1.454 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.259 3.047 0.607 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.724 2.701 1.568 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.121 4.614 -1.033 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.481 3.357 -2.219 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.675 4.917 -2.014 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.521 3.401 -3.598 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.407 2.052 -3.789 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.968 1.698 -3.058 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.556 1.852 -0.249 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.393 2.968 -0.946 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.585 3.917 0.955 0.00 0.00 H+0 HETATM 123 H UNK 0 1.366 4.861 2.052 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.152 6.465 2.607 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.886 6.629 1.006 0.00 0.00 H+0 HETATM 126 H UNK 0 1.577 7.478 0.275 0.00 0.00 H+0 HETATM 127 H UNK 0 0.898 9.623 0.959 0.00 0.00 H+0 HETATM 128 H UNK 0 0.539 9.090 2.628 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.659 8.785 1.346 0.00 0.00 H+0 HETATM 130 H UNK 0 2.809 8.300 2.357 0.00 0.00 H+0 HETATM 131 H UNK 0 1.763 7.154 3.261 0.00 0.00 H+0 HETATM 132 H UNK 0 2.880 6.485 2.061 0.00 0.00 H+0 HETATM 133 H UNK 0 0.588 4.840 -2.070 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.018 6.229 -1.140 0.00 0.00 H+0 HETATM 135 H UNK 0 1.767 6.066 -1.627 0.00 0.00 H+0 HETATM 136 H UNK 0 1.458 2.538 1.337 0.00 0.00 H+0 HETATM 137 H UNK 0 2.405 1.782 0.056 0.00 0.00 H+0 HETATM 138 H UNK 0 3.368 3.120 2.546 0.00 0.00 H+0 HETATM 139 H UNK 0 6.123 0.846 0.935 0.00 0.00 H+0 HETATM 140 H UNK 0 5.148 2.141 -1.675 0.00 0.00 H+0 HETATM 141 H UNK 0 6.867 3.657 -0.575 0.00 0.00 H+0 HETATM 142 H UNK 0 7.677 2.609 -1.798 0.00 0.00 H+0 HETATM 143 H UNK 0 7.747 2.201 -0.033 0.00 0.00 H+0 HETATM 144 H UNK 0 5.541 -0.278 -1.659 0.00 0.00 H+0 HETATM 145 H UNK 0 7.150 0.019 -0.894 0.00 0.00 H+0 HETATM 146 H UNK 0 8.144 0.643 -2.834 0.00 0.00 H+0 HETATM 147 H UNK 0 6.806 -0.282 -3.580 0.00 0.00 H+0 HETATM 148 H UNK 0 6.644 1.535 -3.430 0.00 0.00 H+0 HETATM 149 H UNK 0 5.718 -1.590 0.795 0.00 0.00 H+0 HETATM 150 H UNK 0 4.412 -0.784 3.203 0.00 0.00 H+0 HETATM 151 H UNK 0 5.969 -1.637 3.061 0.00 0.00 H+0 HETATM 152 H UNK 0 4.369 -2.550 3.256 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 1 3 74 75 CONECT 3 2 4 76 77 CONECT 4 3 5 69 78 CONECT 5 4 6 79 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 80 CONECT 9 8 81 82 83 CONECT 10 8 11 12 CONECT 11 10 84 85 86 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 16 17 CONECT 15 14 87 88 89 CONECT 16 14 90 91 92 CONECT 17 14 18 19 CONECT 18 17 CONECT 19 17 20 21 93 CONECT 20 19 94 95 96 CONECT 21 19 22 97 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 32 98 CONECT 25 24 26 99 100 CONECT 26 25 27 31 CONECT 27 26 28 101 CONECT 28 27 29 102 CONECT 29 28 30 103 CONECT 30 29 31 104 CONECT 31 30 26 105 CONECT 32 24 33 34 CONECT 33 32 106 107 108 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 40 109 CONECT 37 36 38 39 110 CONECT 38 37 111 112 113 CONECT 39 37 114 115 116 CONECT 40 36 41 42 CONECT 41 40 117 118 119 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 45 120 121 CONECT 45 44 46 122 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 53 123 CONECT 49 48 50 124 125 CONECT 50 49 51 52 126 CONECT 51 50 127 128 129 CONECT 52 50 130 131 132 CONECT 53 48 54 55 CONECT 54 53 133 134 135 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 58 136 137 CONECT 58 57 59 138 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 66 139 CONECT 62 61 63 64 140 CONECT 63 62 141 142 143 CONECT 64 62 65 144 145 CONECT 65 64 146 147 148 CONECT 66 61 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 4 149 CONECT 70 69 150 151 152 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 2 CONECT 75 2 CONECT 76 3 CONECT 77 3 CONECT 78 4 CONECT 79 5 CONECT 80 8 CONECT 81 9 CONECT 82 9 CONECT 83 9 CONECT 84 11 CONECT 85 11 CONECT 86 11 CONECT 87 15 CONECT 88 15 CONECT 89 15 CONECT 90 16 CONECT 91 16 CONECT 92 16 CONECT 93 19 CONECT 94 20 CONECT 95 20 CONECT 96 20 CONECT 97 21 CONECT 98 24 CONECT 99 25 CONECT 100 25 CONECT 101 27 CONECT 102 28 CONECT 103 29 CONECT 104 30 CONECT 105 31 CONECT 106 33 CONECT 107 33 CONECT 108 33 CONECT 109 36 CONECT 110 37 CONECT 111 38 CONECT 112 38 CONECT 113 38 CONECT 114 39 CONECT 115 39 CONECT 116 39 CONECT 117 41 CONECT 118 41 CONECT 119 41 CONECT 120 44 CONECT 121 44 CONECT 122 45 CONECT 123 48 CONECT 124 49 CONECT 125 49 CONECT 126 50 CONECT 127 51 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 52 CONECT 132 52 CONECT 133 54 CONECT 134 54 CONECT 135 54 CONECT 136 57 CONECT 137 57 CONECT 138 58 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 63 CONECT 143 63 CONECT 144 64 CONECT 145 64 CONECT 146 65 CONECT 147 65 CONECT 148 65 CONECT 149 69 CONECT 150 70 CONECT 151 70 CONECT 152 70 MASTER 0 0 0 0 0 0 0 0 152 0 306 0 END SMILES for NP0010224 (Ibu-epidemethoxylyngbyastatin 3)[H]N1C(=O)[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0010224 (Ibu-epidemethoxylyngbyastatin 3)InChI=1S/C51H82N8O11/c1-17-22-36-32(8)49(68)70-42(31(7)18-2)47(66)53-27-39(60)57(14)37(25-29(3)4)45(64)52-28-40(61)59(16)41(30(5)6)48(67)58(15)38(26-35-23-20-19-21-24-35)46(65)54-33(9)43(62)51(11,12)50(69)56(13)34(10)44(63)55-36/h19-21,23-24,29-34,36-38,41-42H,17-18,22,25-28H2,1-16H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t31-,32-,33-,34-,36+,37-,38-,41-,42-/m0/s1 3D Structure for NP0010224 (Ibu-epidemethoxylyngbyastatin 3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82N8O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 983.2620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 982.61031 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2-[(2S)-butan-2-yl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-(propan-2-yl)-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2-[(2S)-butan-2-yl]-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC[C@H]1NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82N8O11/c1-17-22-36-32(8)49(68)70-42(31(7)18-2)47(66)53-27-39(60)57(14)37(25-29(3)4)45(64)52-28-40(61)59(16)41(30(5)6)48(67)58(15)38(26-35-23-20-19-21-24-35)46(65)54-33(9)43(62)51(11,12)50(69)56(13)34(10)44(63)55-36/h19-21,23-24,29-34,36-38,41-42H,17-18,22,25-28H2,1-16H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t31-,32-,33-,34-,36+,37-,38-,41-,42-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IIRHRPDTNGFOSK-ONMSWCRESA-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 | NPA001376 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26618909 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53492935 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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