Showing NP-Card for Acarviostatin III0(-1) (NP0011606)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:14:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011606 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acarviostatin III0(-1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acarviostatin III0(-1) is found in Streptomyces coelicoflavus and Streptomyces coelicoflavus ZG0656. Based on a literature review very few articles have been published on Acarviostatin III0(-1). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011606 (Acarviostatin III0(-1))
Mrv1652307012121553D
171178 0 0 0 0 999 V2000
14.8247 2.5118 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8945 1.3117 -0.5482 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7789 1.3818 0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1039 2.5908 0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8250 2.3865 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8704 3.0163 -1.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7037 2.3562 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9432 2.7339 -2.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9019 3.7076 -2.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5206 1.3435 -1.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.1358 -1.6905 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.4936 -3.2205 0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7393 -2.8072 1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9942 -2.7961 -1.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.9363 1.0836 0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0
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-12.3473 0.7321 -0.8335 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3368 0.6291 0.2346 N 0 0 1 0 0 0 0 0 0 0 0 0
-14.2899 -0.3902 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0149 -0.8363 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9962 -1.7108 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8014 -2.2408 2.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4142 -1.7215 3.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
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-15.3090 0.0484 -1.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.9758 2.6065 0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1791 -1.0754 1.4545 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.5118 -3.2549 -0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
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15.4553 2.3012 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5353 2.5675 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3055 3.4431 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.5439 3.3948 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8832 2.4019 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6456 4.1125 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8927 2.7918 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4559 2.6547 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4484 3.5547 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5008 1.3635 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2753 0.6907 -3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0761 -1.0048 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.6937 -3.0683 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.3744 -3.5608 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6959 -0.8917 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5197 0.5053 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6743 -0.1009 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0889 -2.0640 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 -0.8058 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 0.8084 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7379 3.0737 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 2.7477 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 2.9773 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 0.2072 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 1.4631 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 1.6178 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -1.0236 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4402 -0.3129 3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2841 1.0611 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7943 -0.2841 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.7739 -0.4836 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0224 3.1116 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 2.1995 5.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 -1.0284 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6207 -3.5214 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0311 -2.3068 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0011606 (Acarviostatin III0(-1))
RDKit 3D
171178 0 0 0 0 0 0 0 0999 V2000
14.8247 2.5118 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8945 1.3117 -0.5482 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7789 1.3818 0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1039 2.5908 0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8250 2.3865 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8704 3.0163 -1.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7037 2.3562 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9432 2.7339 -2.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9019 3.7076 -2.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5206 1.3435 -1.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6228 0.3974 -2.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9898 -0.9536 -2.5323 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1358 -1.6905 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2110 -2.5321 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4936 -3.2205 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7393 -2.8072 1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9942 -2.7961 -1.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8315 -2.1889 -1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9551 -3.0650 -0.4896 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6617 -2.5201 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8297 -1.3839 0.5937 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0399 -0.4744 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4104 -0.1547 1.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4203 -1.9029 0.4832 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5121 -1.0806 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 -0.5696 0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2395 0.7241 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 1.0836 0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7964 2.5616 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 0.2722 2.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4268 0.9729 2.6693 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1472 1.1638 2.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7157 -0.0400 2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 0.1010 2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7971 -0.9490 3.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9493 0.1366 0.8387 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.8255 1.1798 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4906 0.7656 -1.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1719 -0.4034 -0.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5113 -0.4873 -1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8345 -1.1909 -2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3473 0.7321 -0.8335 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3368 0.6291 0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2899 -0.3902 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0149 -0.8363 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9962 -1.7108 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8014 -2.2408 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4142 -1.7215 3.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2811 -2.1660 -0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.4817 -2.8790 -0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4663 -0.9113 -1.2134 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.6748 -1.2486 -2.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3090 0.0484 -1.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.8454 1.3056 -0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5344 1.9909 -0.7051 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2830 3.1324 -0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3751 1.8400 -1.6824 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7727 3.0374 -1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9758 2.6065 0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1868 3.6451 -0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 2.6408 0.9139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2428 3.5038 2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 2.5341 2.4425 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7084 3.6263 1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 2.1973 3.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7977 1.5745 4.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -1.0754 1.4545 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1335 -2.1018 2.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2750 -1.4253 0.4659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8733 -1.2515 -0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5118 -3.2549 -0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9000 -4.1880 0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6326 -3.0608 -1.2437 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4327 -2.0063 -2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0812 -2.5733 -3.0209 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0578 -3.8025 -3.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2176 -1.7910 -3.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7683 -0.8989 -4.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4553 2.3012 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5353 2.5675 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3055 3.4431 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5030 0.4556 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5439 3.3948 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8832 2.4019 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6456 4.1125 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8927 2.7918 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4559 2.6547 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4484 3.5547 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5008 1.3635 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2753 0.6907 -3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0761 -1.0048 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0631 -1.5871 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6937 -3.0683 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5486 -4.3293 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3744 -3.5608 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7954 -3.9263 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3346 -4.0757 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2098 -0.8535 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6959 -0.8917 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5197 0.5053 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6743 -0.1009 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0889 -2.0640 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 -0.8058 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 0.8084 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7379 3.0737 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 2.7477 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 2.9773 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 0.2072 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 1.4631 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 1.6178 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -1.0236 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -2.0153 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 -1.2074 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 -0.3129 3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 1.5000 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 1.0611 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7943 -0.2841 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9181 -2.7865 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9881 1.1881 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7115 0.6043 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8028 -1.2477 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5246 -0.5411 -2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2173 -2.2026 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9225 -1.3162 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9137 0.8671 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9444 0.6336 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7785 -1.2748 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7739 -0.4836 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8853 -2.1185 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6058 -3.3498 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6996 -0.7825 3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4925 -2.8214 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9270 -2.7447 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4227 -0.4480 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.8008 0.0934 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8020 1.8902 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1047 2.0090 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0056 3.1953 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8362 1.4876 -2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3646 3.7588 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4830 2.8634 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3555 4.4755 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 3.1258 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1129 3.9600 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 2.9245 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 3.2200 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0224 3.1116 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 2.1995 5.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 -1.0284 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 -2.9188 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 -2.5143 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 -1.8693 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6207 -3.5214 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9016 -5.1158 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6119 -4.0150 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 -2.3068 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1244 -2.0714 -3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8559 -3.5586 -4.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9107 -2.4838 -4.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8433 -0.5599 -4.2806 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
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
34 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
41 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
50 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
44 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
37 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
30 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
24 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
17 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
10 2 1 0
85 12 1 0
81 19 1 0
77 26 1 0
73 32 1 0
69 39 1 0
65 46 1 0
61 52 1 0
1 87 1 0
1 88 1 0
1 89 1 0
2 90 1 6
4 91 1 1
5 92 1 0
6 93 1 1
7 94 1 0
8 95 1 6
9 96 1 0
10 97 1 6
11 98 1 0
12 99 1 6
13100 1 0
15101 1 0
15102 1 0
16103 1 0
17104 1 6
19105 1 1
21106 1 6
22107 1 0
22108 1 0
23109 1 0
24110 1 1
26111 1 1
28112 1 6
29113 1 0
29114 1 0
29115 1 0
30116 1 1
31117 1 0
32118 1 6
33119 1 0
35120 1 0
35121 1 0
36122 1 0
37123 1 6
39124 1 6
41125 1 1
42126 1 0
42127 1 0
43128 1 0
44129 1 6
46130 1 6
48131 1 1
49132 1 0
49133 1 0
49134 1 0
50135 1 6
51136 1 0
52137 1 6
53138 1 0
55139 1 0
55140 1 0
56141 1 0
57142 1 6
58143 1 0
59144 1 1
60145 1 0
61146 1 6
62147 1 0
63148 1 1
64149 1 0
65150 1 6
66151 1 0
67152 1 1
68153 1 0
69154 1 6
70155 1 0
71156 1 1
72157 1 0
73158 1 1
74159 1 0
75160 1 6
76161 1 0
77162 1 6
78163 1 0
79164 1 6
80165 1 0
81166 1 6
82167 1 0
83168 1 6
84169 1 0
85170 1 6
86171 1 0
M END
3D SDF for NP0011606 (Acarviostatin III0(-1))
Mrv1652307012121553D
171178 0 0 0 0 999 V2000
14.8247 2.5118 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8945 1.3117 -0.5482 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7789 1.3818 0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1039 2.5908 0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8250 2.3865 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8704 3.0163 -1.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7037 2.3562 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9432 2.7339 -2.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9019 3.7076 -2.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5206 1.3435 -1.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6228 0.3974 -2.5139 N 0 0 2 0 0 0 0 0 0 0 0 0
12.9898 -0.9536 -2.5323 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1358 -1.6905 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2110 -2.5321 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4936 -3.2205 0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7393 -2.8072 1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9942 -2.7961 -1.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8315 -2.1889 -1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9551 -3.0650 -0.4896 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6617 -2.5201 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8297 -1.3839 0.5937 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0399 -0.4744 1.7851 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4104 -0.1547 1.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4203 -1.9029 0.4832 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5121 -1.0806 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 -0.5696 0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2395 0.7241 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 1.0836 0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7964 2.5616 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 0.2722 2.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4268 0.9729 2.6693 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1472 1.1638 2.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7157 -0.0400 2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 0.1010 2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 -1.1210 2.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7971 -0.9490 3.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 1.4199 1.8210 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0028 1.3847 2.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9101 1.2846 1.1509 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8504 0.4093 1.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9493 0.1366 0.8387 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6307 -0.9637 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1882 -2.1227 0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4634 1.3373 0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8255 1.1798 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4906 0.7656 -1.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1719 -0.4034 -0.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5113 -0.4873 -1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8345 -1.1909 -2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3473 0.7321 -0.8335 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3368 0.6291 0.2346 N 0 0 1 0 0 0 0 0 0 0 0 0
-14.2899 -0.3902 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0149 -0.8363 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9962 -1.7108 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8014 -2.2408 2.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4142 -1.7215 3.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2811 -2.1660 -0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.4817 -2.8790 -0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4663 -0.9113 -1.2134 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.6748 -1.2486 -2.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3090 0.0484 -1.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.8454 1.3056 -0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5344 1.9909 -0.7051 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2830 3.1324 -0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3751 1.8400 -1.6824 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7727 3.0374 -1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9758 2.6065 0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1868 3.6451 -0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 2.6408 0.9139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2428 3.5038 2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 2.5341 2.4425 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7084 3.6263 1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 2.1973 3.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7977 1.5745 4.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -1.0754 1.4545 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1335 -2.1018 2.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2750 -1.4253 0.4659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8733 -1.2515 -0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5118 -3.2549 -0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9000 -4.1880 0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6326 -3.0608 -1.2437 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4327 -2.0063 -2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0812 -2.5733 -3.0209 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0578 -3.8025 -3.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2176 -1.7910 -3.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7683 -0.8989 -4.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4553 2.3012 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5353 2.5675 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3055 3.4431 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5030 0.4556 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5439 3.3948 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8832 2.4019 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6456 4.1125 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8927 2.7918 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4559 2.6547 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4484 3.5547 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5008 1.3635 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2753 0.6907 -3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0761 -1.0048 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0631 -1.5871 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6937 -3.0683 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5486 -4.3293 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3744 -3.5608 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7954 -3.9263 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3346 -4.0757 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2098 -0.8535 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6959 -0.8917 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5197 0.5053 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6743 -0.1009 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0889 -2.0640 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 -0.8058 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 0.8084 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7379 3.0737 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 2.7477 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 2.9773 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 0.2072 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 1.4631 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 1.6178 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -1.0236 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -2.0153 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 -1.2074 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 -0.3129 3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 1.5000 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 1.0611 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7943 -0.2841 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5356 -1.1750 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8657 -0.5555 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9181 -2.7865 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9881 1.1881 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7115 0.6043 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8028 -1.2477 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5246 -0.5411 -2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2173 -2.2026 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9225 -1.3162 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9137 0.8671 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9444 0.6336 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7785 -1.2748 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7739 -0.4836 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8853 -2.1185 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6058 -3.3498 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6996 -0.7825 3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4925 -2.8214 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9270 -2.7447 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4227 -0.4480 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4180 -2.2113 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8008 0.0934 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8020 1.8902 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1047 2.0090 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0056 3.1953 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8362 1.4876 -2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3646 3.7588 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4830 2.8634 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3555 4.4755 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 3.1258 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1129 3.9600 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 2.9245 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 3.2200 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0224 3.1116 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 2.1995 5.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 -1.0284 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 -2.9188 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 -2.5143 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 -1.8693 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6207 -3.5214 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9016 -5.1158 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6119 -4.0150 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 -2.3068 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1244 -2.0714 -3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8559 -3.5586 -4.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9107 -2.4838 -4.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8433 -0.5599 -4.2806 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
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
41 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
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
50 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
44 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
37 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
30 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
24 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
17 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
10 2 1 0 0 0 0
85 12 1 0 0 0 0
81 19 1 0 0 0 0
77 26 1 0 0 0 0
73 32 1 0 0 0 0
69 39 1 0 0 0 0
65 46 1 0 0 0 0
61 52 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
2 90 1 6 0 0 0
4 91 1 1 0 0 0
5 92 1 0 0 0 0
6 93 1 1 0 0 0
7 94 1 0 0 0 0
8 95 1 6 0 0 0
9 96 1 0 0 0 0
10 97 1 6 0 0 0
11 98 1 0 0 0 0
12 99 1 6 0 0 0
13100 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
16103 1 0 0 0 0
17104 1 6 0 0 0
19105 1 1 0 0 0
21106 1 6 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
23109 1 0 0 0 0
24110 1 1 0 0 0
26111 1 1 0 0 0
28112 1 6 0 0 0
29113 1 0 0 0 0
29114 1 0 0 0 0
29115 1 0 0 0 0
30116 1 1 0 0 0
31117 1 0 0 0 0
32118 1 6 0 0 0
33119 1 0 0 0 0
35120 1 0 0 0 0
35121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 6 0 0 0
39124 1 6 0 0 0
41125 1 1 0 0 0
42126 1 0 0 0 0
42127 1 0 0 0 0
43128 1 0 0 0 0
44129 1 6 0 0 0
46130 1 6 0 0 0
48131 1 1 0 0 0
49132 1 0 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
50135 1 6 0 0 0
51136 1 0 0 0 0
52137 1 6 0 0 0
53138 1 0 0 0 0
55139 1 0 0 0 0
55140 1 0 0 0 0
56141 1 0 0 0 0
57142 1 6 0 0 0
58143 1 0 0 0 0
59144 1 1 0 0 0
60145 1 0 0 0 0
61146 1 6 0 0 0
62147 1 0 0 0 0
63148 1 1 0 0 0
64149 1 0 0 0 0
65150 1 6 0 0 0
66151 1 0 0 0 0
67152 1 1 0 0 0
68153 1 0 0 0 0
69154 1 6 0 0 0
70155 1 0 0 0 0
71156 1 1 0 0 0
72157 1 0 0 0 0
73158 1 1 0 0 0
74159 1 0 0 0 0
75160 1 6 0 0 0
76161 1 0 0 0 0
77162 1 6 0 0 0
78163 1 0 0 0 0
79164 1 6 0 0 0
80165 1 0 0 0 0
81166 1 6 0 0 0
82167 1 0 0 0 0
83168 1 6 0 0 0
84169 1 0 0 0 0
85170 1 6 0 0 0
86171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011606
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]7([H])C(=C([H])[C@]([H])(N([H])[C@]8([H])[C@]([H])(O[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H85N3O32/c1-12-23(30(64)38(72)47(77)78-12)53-19-5-16(8-56)43(34(68)28(19)62)83-50-41(75)37(71)46(22(11-59)81-50)86-49-40(74)32(66)25(14(3)80-49)54-20-6-17(9-57)44(35(69)29(20)63)84-51-42(76)36(70)45(21(10-58)82-51)85-48-39(73)31(65)24(13(2)79-48)52-18-4-15(7-55)26(60)33(67)27(18)61/h4-6,12-14,18-77H,7-11H2,1-3H3/t12-,13-,14-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-/m1/s1
> <INCHI_KEY>
ADVPSQKLMVHHOI-MCKHRQRWSA-N
> <FORMULA>
C51H85N3O32
> <MOLECULAR_WEIGHT>
1252.23
> <EXACT_MASS>
1251.511617589
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
124.13601924964377
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-6-methyloxane-2,3,4-triol
> <ALOGPS_LOGP>
-2.32
> <JCHEM_LOGP>
-13.436926842666667
> <ALOGPS_LOGS>
-1.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.868201813051622
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.221962776655054
> <JCHEM_PKA_STRONGEST_BASIC>
7.633082535544792
> <JCHEM_POLAR_SURFACE_AREA>
584.4500000000002
> <JCHEM_REFRACTIVITY>
276.13380000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.08e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-6-methyloxane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011606 (Acarviostatin III0(-1))
RDKit 3D
171178 0 0 0 0 0 0 0 0999 V2000
14.8247 2.5118 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8945 1.3117 -0.5482 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7789 1.3818 0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1039 2.5908 0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8250 2.3865 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8704 3.0163 -1.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7037 2.3562 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9432 2.7339 -2.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9019 3.7076 -2.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5206 1.3435 -1.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6228 0.3974 -2.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9898 -0.9536 -2.5323 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1358 -1.6905 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2110 -2.5321 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4936 -3.2205 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7393 -2.8072 1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9942 -2.7961 -1.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8315 -2.1889 -1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9551 -3.0650 -0.4896 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6617 -2.5201 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8297 -1.3839 0.5937 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0399 -0.4744 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4104 -0.1547 1.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4203 -1.9029 0.4832 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5121 -1.0806 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 -0.5696 0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2395 0.7241 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 1.0836 0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7964 2.5616 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 0.2722 2.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4268 0.9729 2.6693 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1472 1.1638 2.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7157 -0.0400 2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 0.1010 2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 -1.1210 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7971 -0.9490 3.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 1.4199 1.8210 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0028 1.3847 2.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9101 1.2846 1.1509 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8504 0.4093 1.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9493 0.1366 0.8387 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6307 -0.9637 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1882 -2.1227 0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4634 1.3373 0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8255 1.1798 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4906 0.7656 -1.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1719 -0.4034 -0.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5113 -0.4873 -1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8345 -1.1909 -2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3473 0.7321 -0.8335 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3368 0.6291 0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2899 -0.3902 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0149 -0.8363 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9962 -1.7108 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8014 -2.2408 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4142 -1.7215 3.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2811 -2.1660 -0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.4817 -2.8790 -0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4663 -0.9113 -1.2134 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.6748 -1.2486 -2.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3090 0.0484 -1.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.8454 1.3056 -0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5344 1.9909 -0.7051 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2830 3.1324 -0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3751 1.8400 -1.6824 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7727 3.0374 -1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9758 2.6065 0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1868 3.6451 -0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 2.6408 0.9139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2428 3.5038 2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 2.5341 2.4425 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7084 3.6263 1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 2.1973 3.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7977 1.5745 4.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -1.0754 1.4545 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1335 -2.1018 2.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2750 -1.4253 0.4659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8733 -1.2515 -0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5118 -3.2549 -0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9000 -4.1880 0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6326 -3.0608 -1.2437 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4327 -2.0063 -2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0812 -2.5733 -3.0209 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0578 -3.8025 -3.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2176 -1.7910 -3.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7683 -0.8989 -4.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4553 2.3012 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5353 2.5675 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3055 3.4431 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5030 0.4556 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5439 3.3948 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8832 2.4019 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6456 4.1125 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8927 2.7918 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4559 2.6547 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4484 3.5547 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5008 1.3635 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2753 0.6907 -3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011606 (Acarviostatin III0(-1))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 14.825 2.512 -0.308 0.00 0.00 C+0 HETATM 2 C UNK 0 13.895 1.312 -0.548 0.00 0.00 C+0 HETATM 3 O UNK 0 12.779 1.382 0.274 0.00 0.00 O+0 HETATM 4 C UNK 0 12.104 2.591 0.136 0.00 0.00 C+0 HETATM 5 O UNK 0 10.825 2.386 0.713 0.00 0.00 O+0 HETATM 6 C UNK 0 11.870 3.016 -1.268 0.00 0.00 C+0 HETATM 7 O UNK 0 10.704 2.356 -1.723 0.00 0.00 O+0 HETATM 8 C UNK 0 12.943 2.734 -2.254 0.00 0.00 C+0 HETATM 9 O UNK 0 13.902 3.708 -2.385 0.00 0.00 O+0 HETATM 10 C UNK 0 13.521 1.343 -1.991 0.00 0.00 C+0 HETATM 11 N UNK 0 12.623 0.397 -2.514 0.00 0.00 N+0 HETATM 12 C UNK 0 12.990 -0.954 -2.532 0.00 0.00 C+0 HETATM 13 C UNK 0 13.136 -1.690 -1.269 0.00 0.00 C+0 HETATM 14 C UNK 0 12.211 -2.532 -0.780 0.00 0.00 C+0 HETATM 15 C UNK 0 12.494 -3.220 0.542 0.00 0.00 C+0 HETATM 16 O UNK 0 13.739 -2.807 1.000 0.00 0.00 O+0 HETATM 17 C UNK 0 10.994 -2.796 -1.545 0.00 0.00 C+0 HETATM 18 O UNK 0 9.832 -2.189 -1.086 0.00 0.00 O+0 HETATM 19 C UNK 0 8.955 -3.065 -0.490 0.00 0.00 C+0 HETATM 20 O UNK 0 8.662 -2.520 0.760 0.00 0.00 O+0 HETATM 21 C UNK 0 7.830 -1.384 0.594 0.00 0.00 C+0 HETATM 22 C UNK 0 8.040 -0.474 1.785 0.00 0.00 C+0 HETATM 23 O UNK 0 9.410 -0.155 1.782 0.00 0.00 O+0 HETATM 24 C UNK 0 6.420 -1.903 0.483 0.00 0.00 C+0 HETATM 25 O UNK 0 5.512 -1.081 -0.117 0.00 0.00 O+0 HETATM 26 C UNK 0 4.521 -0.570 0.729 0.00 0.00 C+0 HETATM 27 O UNK 0 4.239 0.724 0.529 0.00 0.00 O+0 HETATM 28 C UNK 0 2.936 1.084 0.771 0.00 0.00 C+0 HETATM 29 C UNK 0 2.796 2.562 1.083 0.00 0.00 C+0 HETATM 30 C UNK 0 2.445 0.272 2.021 0.00 0.00 C+0 HETATM 31 N UNK 0 1.427 0.973 2.669 0.00 0.00 N+0 HETATM 32 C UNK 0 0.147 1.164 2.174 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.716 -0.040 2.241 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.046 0.101 2.102 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.910 -1.121 2.182 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.797 -0.949 3.260 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.672 1.420 1.821 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.003 1.385 2.231 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.910 1.285 1.151 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.850 0.409 1.547 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.949 0.137 0.839 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.631 -0.964 -0.152 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.188 -2.123 0.464 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.463 1.337 0.014 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.825 1.180 0.049 0.00 0.00 O+0 HETATM 46 C UNK 0 -9.491 0.766 -1.073 0.00 0.00 C+0 HETATM 47 O UNK 0 -10.172 -0.403 -0.932 0.00 0.00 O+0 HETATM 48 C UNK 0 -11.511 -0.487 -1.006 0.00 0.00 C+0 HETATM 49 C UNK 0 -11.835 -1.191 -2.340 0.00 0.00 C+0 HETATM 50 C UNK 0 -12.347 0.732 -0.834 0.00 0.00 C+0 HETATM 51 N UNK 0 -13.337 0.629 0.235 0.00 0.00 N+0 HETATM 52 C UNK 0 -14.290 -0.390 -0.053 0.00 0.00 C+0 HETATM 53 C UNK 0 -15.015 -0.836 1.166 0.00 0.00 C+0 HETATM 54 C UNK 0 -15.996 -1.711 1.005 0.00 0.00 C+0 HETATM 55 C UNK 0 -16.801 -2.241 2.124 0.00 0.00 C+0 HETATM 56 O UNK 0 -16.414 -1.722 3.356 0.00 0.00 O+0 HETATM 57 C UNK 0 -16.281 -2.166 -0.384 0.00 0.00 C+0 HETATM 58 O UNK 0 -17.482 -2.879 -0.469 0.00 0.00 O+0 HETATM 59 C UNK 0 -16.466 -0.911 -1.213 0.00 0.00 C+0 HETATM 60 O UNK 0 -16.675 -1.249 -2.555 0.00 0.00 O+0 HETATM 61 C UNK 0 -15.309 0.048 -1.093 0.00 0.00 C+0 HETATM 62 O UNK 0 -15.845 1.306 -0.789 0.00 0.00 O+0 HETATM 63 C UNK 0 -11.534 1.991 -0.705 0.00 0.00 C+0 HETATM 64 O UNK 0 -12.283 3.132 -0.995 0.00 0.00 O+0 HETATM 65 C UNK 0 -10.375 1.840 -1.682 0.00 0.00 C+0 HETATM 66 O UNK 0 -9.773 3.037 -1.904 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.976 2.607 0.613 0.00 0.00 C+0 HETATM 68 O UNK 0 -7.187 3.645 -0.329 0.00 0.00 O+0 HETATM 69 C UNK 0 -5.508 2.641 0.914 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.243 3.504 2.015 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.915 2.534 2.442 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.708 3.626 1.568 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.593 2.197 3.049 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.798 1.575 4.269 0.00 0.00 O+0 HETATM 75 C UNK 0 2.179 -1.075 1.454 0.00 0.00 C+0 HETATM 76 O UNK 0 2.134 -2.102 2.385 0.00 0.00 O+0 HETATM 77 C UNK 0 3.275 -1.425 0.466 0.00 0.00 C+0 HETATM 78 O UNK 0 2.873 -1.252 -0.834 0.00 0.00 O+0 HETATM 79 C UNK 0 6.512 -3.255 -0.201 0.00 0.00 C+0 HETATM 80 O UNK 0 6.900 -4.188 0.721 0.00 0.00 O+0 HETATM 81 C UNK 0 7.633 -3.061 -1.244 0.00 0.00 C+0 HETATM 82 O UNK 0 7.433 -2.006 -2.077 0.00 0.00 O+0 HETATM 83 C UNK 0 11.081 -2.573 -3.021 0.00 0.00 C+0 HETATM 84 O UNK 0 11.058 -3.803 -3.718 0.00 0.00 O+0 HETATM 85 C UNK 0 12.218 -1.791 -3.532 0.00 0.00 C+0 HETATM 86 O UNK 0 11.768 -0.899 -4.510 0.00 0.00 O+0 HETATM 87 H UNK 0 15.455 2.301 0.589 0.00 0.00 H+0 HETATM 88 H UNK 0 15.535 2.567 -1.168 0.00 0.00 H+0 HETATM 89 H UNK 0 14.306 3.443 -0.130 0.00 0.00 H+0 HETATM 90 H UNK 0 14.503 0.456 -0.217 0.00 0.00 H+0 HETATM 91 H UNK 0 12.544 3.395 0.792 0.00 0.00 H+0 HETATM 92 H UNK 0 10.883 2.402 1.698 0.00 0.00 H+0 HETATM 93 H UNK 0 11.646 4.112 -1.236 0.00 0.00 H+0 HETATM 94 H UNK 0 9.893 2.792 -1.345 0.00 0.00 H+0 HETATM 95 H UNK 0 12.456 2.655 -3.269 0.00 0.00 H+0 HETATM 96 H UNK 0 14.448 3.555 -3.180 0.00 0.00 H+0 HETATM 97 H UNK 0 14.501 1.363 -2.583 0.00 0.00 H+0 HETATM 98 H UNK 0 12.275 0.691 -3.439 0.00 0.00 H+0 HETATM 99 H UNK 0 14.076 -1.005 -2.980 0.00 0.00 H+0 HETATM 100 H UNK 0 14.063 -1.587 -0.702 0.00 0.00 H+0 HETATM 101 H UNK 0 11.694 -3.068 1.275 0.00 0.00 H+0 HETATM 102 H UNK 0 12.549 -4.329 0.395 0.00 0.00 H+0 HETATM 103 H UNK 0 14.374 -3.561 0.989 0.00 0.00 H+0 HETATM 104 H UNK 0 10.795 -3.926 -1.395 0.00 0.00 H+0 HETATM 105 H UNK 0 9.335 -4.076 -0.369 0.00 0.00 H+0 HETATM 106 H UNK 0 8.210 -0.854 -0.280 0.00 0.00 H+0 HETATM 107 H UNK 0 7.696 -0.892 2.729 0.00 0.00 H+0 HETATM 108 H UNK 0 7.520 0.505 1.569 0.00 0.00 H+0 HETATM 109 H UNK 0 9.674 -0.101 0.815 0.00 0.00 H+0 HETATM 110 H UNK 0 6.089 -2.064 1.525 0.00 0.00 H+0 HETATM 111 H UNK 0 4.748 -0.806 1.794 0.00 0.00 H+0 HETATM 112 H UNK 0 2.284 0.808 -0.062 0.00 0.00 H+0 HETATM 113 H UNK 0 3.738 3.074 0.739 0.00 0.00 H+0 HETATM 114 H UNK 0 2.611 2.748 2.166 0.00 0.00 H+0 HETATM 115 H UNK 0 1.976 2.977 0.480 0.00 0.00 H+0 HETATM 116 H UNK 0 3.319 0.207 2.707 0.00 0.00 H+0 HETATM 117 H UNK 0 1.663 1.463 3.557 0.00 0.00 H+0 HETATM 118 H UNK 0 0.108 1.618 1.142 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.352 -1.024 2.410 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.276 -2.015 2.425 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.455 -1.207 1.240 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.440 -0.313 3.904 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.604 1.500 0.701 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.284 1.061 0.286 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.794 -0.284 1.465 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.536 -1.175 -0.794 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.866 -0.556 -0.841 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.918 -2.787 0.475 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.988 1.188 -0.970 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.711 0.604 -1.857 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.803 -1.248 -0.181 0.00 0.00 H+0 HETATM 132 H UNK 0 -12.525 -0.541 -2.883 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.217 -2.203 -2.149 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.922 -1.316 -2.960 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.914 0.867 -1.819 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.944 0.634 1.177 0.00 0.00 H+0 HETATM 137 H UNK 0 -13.778 -1.275 -0.472 0.00 0.00 H+0 HETATM 138 H UNK 0 -14.774 -0.484 2.146 0.00 0.00 H+0 HETATM 139 H UNK 0 -17.885 -2.119 1.954 0.00 0.00 H+0 HETATM 140 H UNK 0 -16.606 -3.350 2.189 0.00 0.00 H+0 HETATM 141 H UNK 0 -16.700 -0.783 3.374 0.00 0.00 H+0 HETATM 142 H UNK 0 -15.492 -2.821 -0.796 0.00 0.00 H+0 HETATM 143 H UNK 0 -17.927 -2.745 -1.358 0.00 0.00 H+0 HETATM 144 H UNK 0 -17.423 -0.448 -0.858 0.00 0.00 H+0 HETATM 145 H UNK 0 -16.418 -2.211 -2.661 0.00 0.00 H+0 HETATM 146 H UNK 0 -14.801 0.093 -2.095 0.00 0.00 H+0 HETATM 147 H UNK 0 -15.802 1.890 -1.597 0.00 0.00 H+0 HETATM 148 H UNK 0 -11.105 2.009 0.329 0.00 0.00 H+0 HETATM 149 H UNK 0 -13.006 3.195 -0.304 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.836 1.488 -2.629 0.00 0.00 H+0 HETATM 151 H UNK 0 -10.365 3.759 -1.631 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.483 2.863 1.574 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.356 4.476 0.205 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.921 3.126 0.084 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.113 3.960 2.254 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.547 2.925 3.282 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.576 3.220 0.664 0.00 0.00 H+0 HETATM 158 H UNK 0 0.022 3.112 3.105 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.895 2.200 5.023 0.00 0.00 H+0 HETATM 160 H UNK 0 1.247 -1.028 0.809 0.00 0.00 H+0 HETATM 161 H UNK 0 1.877 -2.919 1.883 0.00 0.00 H+0 HETATM 162 H UNK 0 3.562 -2.514 0.599 0.00 0.00 H+0 HETATM 163 H UNK 0 2.114 -1.869 -1.030 0.00 0.00 H+0 HETATM 164 H UNK 0 5.621 -3.521 -0.779 0.00 0.00 H+0 HETATM 165 H UNK 0 6.902 -5.116 0.421 0.00 0.00 H+0 HETATM 166 H UNK 0 7.612 -4.015 -1.843 0.00 0.00 H+0 HETATM 167 H UNK 0 7.031 -2.307 -2.932 0.00 0.00 H+0 HETATM 168 H UNK 0 10.124 -2.071 -3.386 0.00 0.00 H+0 HETATM 169 H UNK 0 10.856 -3.559 -4.678 0.00 0.00 H+0 HETATM 170 H UNK 0 12.911 -2.484 -4.079 0.00 0.00 H+0 HETATM 171 H UNK 0 10.843 -0.560 -4.281 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 10 90 CONECT 3 2 4 CONECT 4 3 5 6 91 CONECT 5 4 92 CONECT 6 4 7 8 93 CONECT 7 6 94 CONECT 8 6 9 10 95 CONECT 9 8 96 CONECT 10 8 11 2 97 CONECT 11 10 12 98 CONECT 12 11 13 85 99 CONECT 13 12 14 100 CONECT 14 13 15 17 CONECT 15 14 16 101 102 CONECT 16 15 103 CONECT 17 14 18 83 104 CONECT 18 17 19 CONECT 19 18 20 81 105 CONECT 20 19 21 CONECT 21 20 22 24 106 CONECT 22 21 23 107 108 CONECT 23 22 109 CONECT 24 21 25 79 110 CONECT 25 24 26 CONECT 26 25 27 77 111 CONECT 27 26 28 CONECT 28 27 29 30 112 CONECT 29 28 113 114 115 CONECT 30 28 31 75 116 CONECT 31 30 32 117 CONECT 32 31 33 73 118 CONECT 33 32 34 119 CONECT 34 33 35 37 CONECT 35 34 36 120 121 CONECT 36 35 122 CONECT 37 34 38 71 123 CONECT 38 37 39 CONECT 39 38 40 69 124 CONECT 40 39 41 CONECT 41 40 42 44 125 CONECT 42 41 43 126 127 CONECT 43 42 128 CONECT 44 41 45 67 129 CONECT 45 44 46 CONECT 46 45 47 65 130 CONECT 47 46 48 CONECT 48 47 49 50 131 CONECT 49 48 132 133 134 CONECT 50 48 51 63 135 CONECT 51 50 52 136 CONECT 52 51 53 61 137 CONECT 53 52 54 138 CONECT 54 53 55 57 CONECT 55 54 56 139 140 CONECT 56 55 141 CONECT 57 54 58 59 142 CONECT 58 57 143 CONECT 59 57 60 61 144 CONECT 60 59 145 CONECT 61 59 62 52 146 CONECT 62 61 147 CONECT 63 50 64 65 148 CONECT 64 63 149 CONECT 65 63 66 46 150 CONECT 66 65 151 CONECT 67 44 68 69 152 CONECT 68 67 153 CONECT 69 67 70 39 154 CONECT 70 69 155 CONECT 71 37 72 73 156 CONECT 72 71 157 CONECT 73 71 74 32 158 CONECT 74 73 159 CONECT 75 30 76 77 160 CONECT 76 75 161 CONECT 77 75 78 26 162 CONECT 78 77 163 CONECT 79 24 80 81 164 CONECT 80 79 165 CONECT 81 79 82 19 166 CONECT 82 81 167 CONECT 83 17 84 85 168 CONECT 84 83 169 CONECT 85 83 86 12 170 CONECT 86 85 171 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 4 CONECT 92 5 CONECT 93 6 CONECT 94 7 CONECT 95 8 CONECT 96 9 CONECT 97 10 CONECT 98 11 CONECT 99 12 CONECT 100 13 CONECT 101 15 CONECT 102 15 CONECT 103 16 CONECT 104 17 CONECT 105 19 CONECT 106 21 CONECT 107 22 CONECT 108 22 CONECT 109 23 CONECT 110 24 CONECT 111 26 CONECT 112 28 CONECT 113 29 CONECT 114 29 CONECT 115 29 CONECT 116 30 CONECT 117 31 CONECT 118 32 CONECT 119 33 CONECT 120 35 CONECT 121 35 CONECT 122 36 CONECT 123 37 CONECT 124 39 CONECT 125 41 CONECT 126 42 CONECT 127 42 CONECT 128 43 CONECT 129 44 CONECT 130 46 CONECT 131 48 CONECT 132 49 CONECT 133 49 CONECT 134 49 CONECT 135 50 CONECT 136 51 CONECT 137 52 CONECT 138 53 CONECT 139 55 CONECT 140 55 CONECT 141 56 CONECT 142 57 CONECT 143 58 CONECT 144 59 CONECT 145 60 CONECT 146 61 CONECT 147 62 CONECT 148 63 CONECT 149 64 CONECT 150 65 CONECT 151 66 CONECT 152 67 CONECT 153 68 CONECT 154 69 CONECT 155 70 CONECT 156 71 CONECT 157 72 CONECT 158 73 CONECT 159 74 CONECT 160 75 CONECT 161 76 CONECT 162 77 CONECT 163 78 CONECT 164 79 CONECT 165 80 CONECT 166 81 CONECT 167 82 CONECT 168 83 CONECT 169 84 CONECT 170 85 CONECT 171 86 MASTER 0 0 0 0 0 0 0 0 171 0 356 0 END SMILES for NP0011606 (Acarviostatin III0(-1))[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]7([H])C(=C([H])[C@]([H])(N([H])[C@]8([H])[C@]([H])(O[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0011606 (Acarviostatin III0(-1))InChI=1S/C51H85N3O32/c1-12-23(30(64)38(72)47(77)78-12)53-19-5-16(8-56)43(34(68)28(19)62)83-50-41(75)37(71)46(22(11-59)81-50)86-49-40(74)32(66)25(14(3)80-49)54-20-6-17(9-57)44(35(69)29(20)63)84-51-42(76)36(70)45(21(10-58)82-51)85-48-39(73)31(65)24(13(2)79-48)52-18-4-15(7-55)26(60)33(67)27(18)61/h4-6,12-14,18-77H,7-11H2,1-3H3/t12-,13-,14-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-/m1/s1 3D Structure for NP0011606 (Acarviostatin III0(-1)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H85N3O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1252.2300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1251.51162 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-6-methyloxane-2,3,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-6-methyloxane-2,3,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C)[C@@H](N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](C)[C@@H](N[C@H]7C=C(CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H85N3O32/c1-12-23(30(64)38(72)47(77)78-12)53-19-5-16(8-56)43(34(68)28(19)62)83-50-41(75)37(71)46(22(11-59)81-50)86-49-40(74)32(66)25(14(3)80-49)54-20-6-17(9-57)44(35(69)29(20)63)84-51-42(76)36(70)45(21(10-58)82-51)85-48-39(73)31(65)24(13(2)79-48)52-18-4-15(7-55)26(60)33(67)27(18)61/h4-6,12-14,18-77H,7-11H2,1-3H3/t12-,13-,14-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47?,48-,49-,50-,51-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ADVPSQKLMVHHOI-MCKHRQRWSA-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 | NPA019377 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438596 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71664701 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
