Showing NP-Card for Actinomycin Y9 (NP0015823)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:59:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015823 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actinomycin Y9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Actinomycin Y9 is found in Streptomyces. Based on a literature review very few articles have been published on N1-[(6S,9R,10S,13R,18aS)-11-hydroxy-2,5,6,9-tetramethyl-1,4,7,14,17-pentaoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N9-[(6S,9R,10S,13R,16S,18aS)-11-hydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015823 (Actinomycin Y9)
Mrv1652307042107123D
172178 0 0 0 0 999 V2000
1.7337 -6.7850 2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 -5.5862 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 -4.3907 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7341 -4.3092 2.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2383 -3.1635 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 -3.0180 4.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -4.2567 5.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9197 -1.8369 4.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 -0.7003 4.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -0.8339 2.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 0.2409 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 1.2811 1.8807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -0.0547 0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 0.7147 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2311 2.0780 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 2.9100 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 2.6753 0.4647 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6080 3.2644 -0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4486 3.8565 1.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8315 2.8720 2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5711 4.9080 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 2.8382 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 2.1241 -1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7350 2.9810 -1.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1688 3.3564 -2.9058 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2276 2.1865 -3.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4498 4.1265 -2.7367 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7016 4.1276 -1.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9680 2.8347 -0.8311 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8604 1.7218 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7843 1.9360 -2.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7741 0.3812 -0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9152 -0.7055 -1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5732 0.0306 0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1482 -1.3393 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0296 -2.1453 1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8369 -1.8587 0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 -3.2870 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6387 -1.0934 0.7173 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8508 -1.2042 1.9593 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5805 -0.7920 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0335 -2.4404 2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 -1.2754 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1541 -2.3228 -1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -0.4922 -0.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5764 -0.0886 -1.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6163 -1.2413 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 -2.0282 2.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 -2.0633 1.3442 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 -3.2233 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -3.3337 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -2.1992 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 -2.4294 -2.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 -0.8327 -0.8404 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 0.2591 -1.7682 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5474 -0.0901 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 0.0458 -4.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 -0.5045 -2.8779 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 0.0563 -2.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6892 0.9798 -3.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9007 2.2205 -3.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1491 0.2855 -4.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 -1.0332 -2.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7434 -2.1768 -2.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4979 -0.9263 -2.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7481 -1.1544 -2.8364 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4117 0.1532 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2359 0.7374 -3.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8446 0.6423 -1.1777 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1175 -0.6242 -0.8080 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5058 -0.7598 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8174 -1.8705 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4826 0.0292 1.6304 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9734 -0.5646 2.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9832 1.3955 1.7701 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6771 1.5799 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8251 2.1480 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 1.2709 1.4324 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -0.0343 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 2.1227 2.1236 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9304 3.2791 2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 2.4651 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 3.6129 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 1.6539 0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 1.5835 -1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6290 2.5112 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -4.5933 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 -4.6519 -1.9776 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -5.6520 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -6.7737 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 -6.9734 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -7.6718 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -6.6564 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -4.5795 5.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 -5.0064 4.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -3.9213 6.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 -1.7561 5.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 0.2322 4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 -0.9912 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 0.9003 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 2.7511 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 4.3440 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2978 4.4190 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 3.1516 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3777 1.8914 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9033 2.7634 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 4.4271 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 5.7321 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 5.2903 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4562 4.0785 -3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2165 2.0015 -4.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5494 2.3578 -4.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9384 1.2266 -3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3190 5.2105 -3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2819 3.7889 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1881 4.9837 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7628 4.0717 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9069 2.8274 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3195 -1.5867 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9603 -0.9929 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7095 -0.4434 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5566 0.2068 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8761 0.7159 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0678 -3.5085 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4208 -3.8591 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7448 -3.6219 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0079 -0.0064 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 -0.3802 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1847 -1.6977 3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8829 -0.6404 4.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 0.0066 3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 -3.2770 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 -2.7446 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -2.2336 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 0.5182 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -1.4740 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2447 -2.1209 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 -0.8957 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 -0.5273 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 0.2947 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9903 -1.5252 -3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1068 0.5936 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6588 1.3717 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 2.0319 -4.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5765 3.1048 -4.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2594 2.4592 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 0.5293 -5.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1992 0.5559 -5.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1880 -0.8068 -4.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6093 -1.3579 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2451 -2.0169 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1984 1.4915 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6534 0.8738 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0416 -1.3811 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4461 -0.1099 3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6753 -1.6384 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0479 -0.3978 3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7809 2.0647 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8054 1.6415 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 -0.8970 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 -0.0321 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -0.1609 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 1.4534 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 4.2394 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9314 3.0740 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 3.4670 3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 2.0028 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3409 3.1809 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 3.1908 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7685 1.9688 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 -4.2590 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 -5.0738 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 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
19 21 1 0 0 0 0
18 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
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
39 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
10 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
59 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 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
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
51 87 2 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 2 0 0 0 0
89 2 1 0 0 0 0
50 3 1 0 0 0 0
85 55 1 0 0 0 0
48 5 1 0 0 0 0
70 65 1 0 0 0 0
46 14 1 0 0 0 0
29 24 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
7 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
9 98 1 0 0 0 0
13 99 1 0 0 0 0
14100 1 6 0 0 0
17101 1 0 0 0 0
18102 1 6 0 0 0
19103 1 6 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
25110 1 6 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
26113 1 0 0 0 0
27114 1 0 0 0 0
27115 1 0 0 0 0
28116 1 0 0 0 0
28117 1 0 0 0 0
29118 1 1 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
39127 1 6 0 0 0
40128 1 6 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
42132 1 0 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
46135 1 6 0 0 0
47136 1 0 0 0 0
47137 1 0 0 0 0
47138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 6 0 0 0
58141 1 0 0 0 0
59142 1 1 0 0 0
60143 1 1 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
61146 1 0 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
66150 1 0 0 0 0
66151 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
70154 1 1 0 0 0
74155 1 0 0 0 0
74156 1 0 0 0 0
74157 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
79160 1 0 0 0 0
79161 1 0 0 0 0
79162 1 0 0 0 0
80163 1 1 0 0 0
81164 1 0 0 0 0
81165 1 0 0 0 0
81166 1 0 0 0 0
85167 1 6 0 0 0
86168 1 0 0 0 0
86169 1 0 0 0 0
86170 1 0 0 0 0
88171 1 0 0 0 0
88172 1 0 0 0 0
M END
3D MOL for NP0015823 (Actinomycin Y9)
RDKit 3D
172178 0 0 0 0 0 0 0 0999 V2000
1.7337 -6.7850 2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 -5.5862 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 -4.3907 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7341 -4.3092 2.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2383 -3.1635 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 -3.0180 4.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -4.2567 5.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9197 -1.8369 4.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 -0.7003 4.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -0.8339 2.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 0.2409 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 1.2811 1.8807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -0.0547 0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 0.7147 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2311 2.0780 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 2.9100 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 2.6753 0.4647 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6080 3.2644 -0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4486 3.8565 1.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8315 2.8720 2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5711 4.9080 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 2.8382 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 2.1241 -1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7350 2.9810 -1.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1688 3.3564 -2.9058 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2276 2.1865 -3.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4498 4.1265 -2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7016 4.1276 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9680 2.8347 -0.8311 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8604 1.7218 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7843 1.9360 -2.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7741 0.3812 -0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9152 -0.7055 -1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5732 0.0306 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1482 -1.3393 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0296 -2.1453 1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8369 -1.8587 0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 -3.2870 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6387 -1.0934 0.7173 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8508 -1.2042 1.9593 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5805 -0.7920 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0335 -2.4404 2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 -1.2754 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1541 -2.3228 -1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -0.4922 -0.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5764 -0.0886 -1.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6163 -1.2413 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 -2.0282 2.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 -2.0633 1.3442 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 -3.2233 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -3.3337 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -2.1992 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 -2.4294 -2.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 -0.8327 -0.8404 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 0.2591 -1.7682 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5474 -0.0901 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 0.0458 -4.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 -0.5045 -2.8779 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 0.0563 -2.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6892 0.9798 -3.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9007 2.2205 -3.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1491 0.2855 -4.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 -1.0332 -2.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7434 -2.1768 -2.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4979 -0.9263 -2.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7481 -1.1544 -2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4117 0.1532 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2359 0.7374 -3.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8446 0.6423 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1175 -0.6242 -0.8080 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5058 -0.7598 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8174 -1.8705 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4826 0.0292 1.6304 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9734 -0.5646 2.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9832 1.3955 1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6771 1.5799 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8251 2.1480 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 1.2709 1.4324 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -0.0343 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 2.1227 2.1236 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9304 3.2791 2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 2.4651 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 3.6129 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 1.6539 0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 1.5835 -1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6290 2.5112 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -4.5933 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 -4.6519 -1.9776 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -5.6520 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -6.7737 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 -6.9734 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -7.6718 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -6.6564 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -4.5795 5.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 -5.0064 4.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -3.9213 6.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 -1.7561 5.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 0.2322 4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 -0.9912 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 0.9003 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 2.7511 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 4.3440 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2978 4.4190 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 3.1516 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3777 1.8914 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9033 2.7634 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 4.4271 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 5.7321 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 5.2903 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4562 4.0785 -3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2165 2.0015 -4.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5494 2.3578 -4.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9384 1.2266 -3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3190 5.2105 -3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2819 3.7889 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1881 4.9837 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7628 4.0717 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9069 2.8274 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3195 -1.5867 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9603 -0.9929 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7095 -0.4434 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5566 0.2068 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8761 0.7159 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0678 -3.5085 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4208 -3.8591 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7448 -3.6219 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0079 -0.0064 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 -0.3802 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1847 -1.6977 3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8829 -0.6404 4.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 0.0066 3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 -3.2770 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 -2.7446 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -2.2336 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 0.5182 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -1.4740 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2447 -2.1209 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 -0.8957 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 -0.5273 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 0.2947 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9903 -1.5252 -3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1068 0.5936 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6588 1.3717 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 2.0319 -4.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5765 3.1048 -4.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2594 2.4592 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 0.5293 -5.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1992 0.5559 -5.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1880 -0.8068 -4.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6093 -1.3579 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2451 -2.0169 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1984 1.4915 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6534 0.8738 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0416 -1.3811 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4461 -0.1099 3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6753 -1.6384 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0479 -0.3978 3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7809 2.0647 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8054 1.6415 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 -0.8970 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 -0.0321 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -0.1609 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 1.4534 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 4.2394 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9314 3.0740 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 3.4670 3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 2.0028 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3409 3.1809 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 3.1908 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7685 1.9688 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 -4.2590 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 -5.0738 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
18 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
39 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
10 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
59 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
80 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
51 87 2 0
87 88 1 0
87 89 1 0
89 90 2 0
89 2 1 0
50 3 1 0
85 55 1 0
48 5 1 0
70 65 1 0
46 14 1 0
29 24 1 0
1 91 1 0
1 92 1 0
1 93 1 0
7 94 1 0
7 95 1 0
7 96 1 0
8 97 1 0
9 98 1 0
13 99 1 0
14100 1 6
17101 1 0
18102 1 6
19103 1 6
20104 1 0
20105 1 0
20106 1 0
21107 1 0
21108 1 0
21109 1 0
25110 1 6
26111 1 0
26112 1 0
26113 1 0
27114 1 0
27115 1 0
28116 1 0
28117 1 0
29118 1 1
33119 1 0
33120 1 0
33121 1 0
34122 1 0
34123 1 0
38124 1 0
38125 1 0
38126 1 0
39127 1 6
40128 1 6
41129 1 0
41130 1 0
41131 1 0
42132 1 0
42133 1 0
42134 1 0
46135 1 6
47136 1 0
47137 1 0
47138 1 0
54139 1 0
55140 1 6
58141 1 0
59142 1 1
60143 1 1
61144 1 0
61145 1 0
61146 1 0
62147 1 0
62148 1 0
62149 1 0
66150 1 0
66151 1 0
69152 1 0
69153 1 0
70154 1 1
74155 1 0
74156 1 0
74157 1 0
75158 1 0
75159 1 0
79160 1 0
79161 1 0
79162 1 0
80163 1 1
81164 1 0
81165 1 0
81166 1 0
85167 1 6
86168 1 0
86169 1 0
86170 1 0
88171 1 0
88172 1 0
M END
3D SDF for NP0015823 (Actinomycin Y9)
Mrv1652307042107123D
172178 0 0 0 0 999 V2000
1.7337 -6.7850 2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 -5.5862 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 -4.3907 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7341 -4.3092 2.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2383 -3.1635 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 -3.0180 4.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -4.2567 5.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9197 -1.8369 4.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 -0.7003 4.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -0.8339 2.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 0.2409 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 1.2811 1.8807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -0.0547 0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 0.7147 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2311 2.0780 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 2.9100 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 2.6753 0.4647 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6080 3.2644 -0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4486 3.8565 1.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8315 2.8720 2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5711 4.9080 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 2.8382 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 2.1241 -1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7350 2.9810 -1.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1688 3.3564 -2.9058 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2276 2.1865 -3.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4498 4.1265 -2.7367 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7016 4.1276 -1.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9680 2.8347 -0.8311 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8604 1.7218 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7843 1.9360 -2.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7741 0.3812 -0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9152 -0.7055 -1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5732 0.0306 0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1482 -1.3393 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0296 -2.1453 1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8369 -1.8587 0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 -3.2870 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6387 -1.0934 0.7173 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8508 -1.2042 1.9593 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5805 -0.7920 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0335 -2.4404 2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 -1.2754 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1541 -2.3228 -1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -0.4922 -0.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5764 -0.0886 -1.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6163 -1.2413 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 -2.0282 2.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 -2.0633 1.3442 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 -3.2233 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -3.3337 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -2.1992 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 -2.4294 -2.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 -0.8327 -0.8404 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 0.2591 -1.7682 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5474 -0.0901 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 0.0458 -4.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 -0.5045 -2.8779 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 0.0563 -2.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6892 0.9798 -3.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9007 2.2205 -3.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1491 0.2855 -4.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 -1.0332 -2.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7434 -2.1768 -2.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4979 -0.9263 -2.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7481 -1.1544 -2.8364 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4117 0.1532 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2359 0.7374 -3.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8446 0.6423 -1.1777 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1175 -0.6242 -0.8080 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5058 -0.7598 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8174 -1.8705 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4826 0.0292 1.6304 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9734 -0.5646 2.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9832 1.3955 1.7701 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6771 1.5799 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8251 2.1480 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 1.2709 1.4324 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -0.0343 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 2.1227 2.1236 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9304 3.2791 2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 2.4651 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 3.6129 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 1.6539 0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 1.5835 -1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6290 2.5112 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -4.5933 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 -4.6519 -1.9776 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -5.6520 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -6.7737 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 -6.9734 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -7.6718 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -6.6564 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -4.5795 5.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 -5.0064 4.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -3.9213 6.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 -1.7561 5.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 0.2322 4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 -0.9912 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 0.9003 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 2.7511 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 4.3440 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2978 4.4190 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 3.1516 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3777 1.8914 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9033 2.7634 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 4.4271 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 5.7321 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 5.2903 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4562 4.0785 -3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2165 2.0015 -4.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5494 2.3578 -4.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9384 1.2266 -3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3190 5.2105 -3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2819 3.7889 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1881 4.9837 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7628 4.0717 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9069 2.8274 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3195 -1.5867 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9603 -0.9929 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7095 -0.4434 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5566 0.2068 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8761 0.7159 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0678 -3.5085 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4208 -3.8591 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7448 -3.6219 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0079 -0.0064 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 -0.3802 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1847 -1.6977 3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8829 -0.6404 4.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 0.0066 3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 -3.2770 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 -2.7446 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -2.2336 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 0.5182 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -1.4740 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2447 -2.1209 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 -0.8957 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 -0.5273 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 0.2947 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9903 -1.5252 -3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1068 0.5936 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6588 1.3717 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 2.0319 -4.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5765 3.1048 -4.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2594 2.4592 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 0.5293 -5.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1992 0.5559 -5.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1880 -0.8068 -4.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6093 -1.3579 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2451 -2.0169 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1984 1.4915 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6534 0.8738 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0416 -1.3811 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4461 -0.1099 3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6753 -1.6384 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0479 -0.3978 3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7809 2.0647 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8054 1.6415 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 -0.8970 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 -0.0321 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -0.1609 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 1.4534 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 4.2394 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9314 3.0740 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 3.4670 3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 2.0028 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3409 3.1809 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 3.1908 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7685 1.9688 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 -4.2590 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 -5.0738 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 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
19 21 1 0 0 0 0
18 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
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
39 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
10 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
59 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 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
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
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84 85 1 0 0 0 0
85 86 1 0 0 0 0
51 87 2 0 0 0 0
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87 89 1 0 0 0 0
89 90 2 0 0 0 0
89 2 1 0 0 0 0
50 3 1 0 0 0 0
85 55 1 0 0 0 0
48 5 1 0 0 0 0
70 65 1 0 0 0 0
46 14 1 0 0 0 0
29 24 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
7 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
9 98 1 0 0 0 0
13 99 1 0 0 0 0
14100 1 6 0 0 0
17101 1 0 0 0 0
18102 1 6 0 0 0
19103 1 6 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
25110 1 6 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
26113 1 0 0 0 0
27114 1 0 0 0 0
27115 1 0 0 0 0
28116 1 0 0 0 0
28117 1 0 0 0 0
29118 1 1 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
39127 1 6 0 0 0
40128 1 6 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
42132 1 0 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
46135 1 6 0 0 0
47136 1 0 0 0 0
47137 1 0 0 0 0
47138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 6 0 0 0
58141 1 0 0 0 0
59142 1 1 0 0 0
60143 1 1 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
61146 1 0 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
66150 1 0 0 0 0
66151 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
70154 1 1 0 0 0
74155 1 0 0 0 0
74156 1 0 0 0 0
74157 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
79160 1 0 0 0 0
79161 1 0 0 0 0
79162 1 0 0 0 0
80163 1 1 0 0 0
81164 1 0 0 0 0
81165 1 0 0 0 0
81166 1 0 0 0 0
85167 1 6 0 0 0
86168 1 0 0 0 0
86169 1 0 0 0 0
86170 1 0 0 0 0
88171 1 0 0 0 0
88172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015823
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N([H])C1=C(C(=O)N([H])[C@]2([H])C(=O)N([H])[C@@]([H])(C(=O)N3C([H])([H])C(=O)C([H])([H])[C@@]3([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C2=NC3=C(C([H])=C([H])C(=C3OC2=C(C1=O)C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H82N12O17/c1-25(2)42-58(84)72-22-34(74)21-37(72)57(83)69(14)23-38(75)70(15)31(10)60(86)88-32(11)45(55(81)64-42)67-53(79)40-41(62)49(77)30(9)51-47(40)63-46-35(19-17-28(7)50(46)90-51)52(78)66-44-33(12)89-61(87)48(27(5)6)71(16)39(76)24-68(13)56(82)36-20-18-29(8)73(36)59(85)43(26(3)4)65-54(44)80/h17,19,25-27,29,31-33,36-37,42-45,48H,18,20-24,62H2,1-16H3,(H,64,81)(H,65,80)(H,66,78)(H,67,79)/t29-,31-,32+,33+,36-,37-,42+,43+,44-,45-,48-/m0/s1
> <INCHI_KEY>
GFBDGRVUEMCJNL-FSUOYHKDSA-N
> <FORMULA>
C61H82N12O17
> <MOLECULAR_WEIGHT>
1255.394
> <EXACT_MASS>
1254.592089228
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
128.2123346448597
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N1-[(6S,9R,10S,13R,18aS)-2,5,6,9-tetramethyl-1,4,7,11,14,17-hexaoxo-13-(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N9-[(6S,9R,10S,16S,18aS)-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide
> <ALOGPS_LOGP>
2.31
> <JCHEM_LOGP>
-1.2276495266666614
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.05400465086184
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.45133297180187
> <JCHEM_PKA_STRONGEST_BASIC>
-1.176056300462549
> <JCHEM_POLAR_SURFACE_AREA>
372.60999999999996
> <JCHEM_REFRACTIVITY>
321.8298000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.61e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N1-[(6S,9R,10S,13R,18aS)-13-isopropyl-2,5,6,9-tetramethyl-1,4,7,11,14,17-hexaoxo-octahydro-3H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N9-[(6S,9R,10S,16S,18aS)-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015823 (Actinomycin Y9)
RDKit 3D
172178 0 0 0 0 0 0 0 0999 V2000
1.7337 -6.7850 2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 -5.5862 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 -4.3907 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7341 -4.3092 2.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2383 -3.1635 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 -3.0180 4.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -4.2567 5.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9197 -1.8369 4.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 -0.7003 4.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -0.8339 2.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 0.2409 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 1.2811 1.8807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -0.0547 0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 0.7147 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2311 2.0780 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 2.9100 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 2.6753 0.4647 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6080 3.2644 -0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4486 3.8565 1.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8315 2.8720 2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5711 4.9080 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 2.8382 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 2.1241 -1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7350 2.9810 -1.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1688 3.3564 -2.9058 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2276 2.1865 -3.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4498 4.1265 -2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7016 4.1276 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9680 2.8347 -0.8311 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8604 1.7218 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7843 1.9360 -2.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7741 0.3812 -0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9152 -0.7055 -1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5732 0.0306 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1482 -1.3393 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0296 -2.1453 1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8369 -1.8587 0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 -3.2870 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6387 -1.0934 0.7173 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8508 -1.2042 1.9593 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5805 -0.7920 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0335 -2.4404 2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 -1.2754 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1541 -2.3228 -1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -0.4922 -0.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5764 -0.0886 -1.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6163 -1.2413 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 -2.0282 2.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 -2.0633 1.3442 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 -3.2233 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -3.3337 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -2.1992 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 -2.4294 -2.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 -0.8327 -0.8404 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 0.2591 -1.7682 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5474 -0.0901 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 0.0458 -4.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 -0.5045 -2.8779 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 0.0563 -2.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6892 0.9798 -3.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9007 2.2205 -3.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1491 0.2855 -4.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 -1.0332 -2.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7434 -2.1768 -2.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4979 -0.9263 -2.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7481 -1.1544 -2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4117 0.1532 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2359 0.7374 -3.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8446 0.6423 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1175 -0.6242 -0.8080 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5058 -0.7598 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8174 -1.8705 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4826 0.0292 1.6304 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9734 -0.5646 2.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9832 1.3955 1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6771 1.5799 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8251 2.1480 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 1.2709 1.4324 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -0.0343 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 2.1227 2.1236 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9304 3.2791 2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 2.4651 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 3.6129 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 1.6539 0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 1.5835 -1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6290 2.5112 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -4.5933 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 -4.6519 -1.9776 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -5.6520 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -6.7737 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 -6.9734 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -7.6718 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5448 0.2947 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1068 0.5936 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2913 2.0319 -4.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8054 1.6415 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9130 1.4534 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 4.2394 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9314 3.0740 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 3.4670 3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 2.0028 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7685 1.9688 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7492 -5.0738 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
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88171 1 0
88172 1 0
M END
PDB for NP0015823 (Actinomycin Y9)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 1.734 -6.785 2.209 0.00 0.00 C+0 HETATM 2 C UNK 0 1.843 -5.586 1.355 0.00 0.00 C+0 HETATM 3 C UNK 0 1.327 -4.391 1.821 0.00 0.00 C+0 HETATM 4 O UNK 0 0.734 -4.309 2.981 0.00 0.00 O+0 HETATM 5 C UNK 0 0.238 -3.163 3.360 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.398 -3.018 4.579 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.496 -4.257 5.451 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.920 -1.837 4.982 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.828 -0.700 4.146 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.206 -0.834 2.942 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.369 0.241 1.892 0.00 0.00 C+0 HETATM 12 O UNK 0 0.282 1.281 1.881 0.00 0.00 O+0 HETATM 13 N UNK 0 -1.353 -0.055 0.922 0.00 0.00 N+0 HETATM 14 C UNK 0 -1.780 0.715 -0.227 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.231 2.078 0.123 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.191 2.910 0.099 0.00 0.00 O+0 HETATM 17 N UNK 0 -3.427 2.675 0.465 0.00 0.00 N+0 HETATM 18 C UNK 0 -4.608 3.264 -0.011 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.449 3.857 1.143 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.832 2.872 2.182 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.571 4.908 1.862 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.395 2.838 -1.109 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.722 2.124 -1.994 0.00 0.00 O+0 HETATM 24 N UNK 0 -6.735 2.981 -1.520 0.00 0.00 N+0 HETATM 25 C UNK 0 -7.169 3.356 -2.906 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.228 2.187 -3.818 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.450 4.127 -2.737 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.702 4.128 -1.250 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.968 2.835 -0.831 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.860 1.722 -1.287 0.00 0.00 C+0 HETATM 31 O UNK 0 -9.784 1.936 -2.157 0.00 0.00 O+0 HETATM 32 N UNK 0 -8.774 0.381 -0.820 0.00 0.00 N+0 HETATM 33 C UNK 0 -8.915 -0.706 -1.795 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.573 0.031 0.548 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.148 -1.339 0.799 0.00 0.00 C+0 HETATM 36 O UNK 0 -9.030 -2.145 1.197 0.00 0.00 O+0 HETATM 37 N UNK 0 -6.837 -1.859 0.641 0.00 0.00 N+0 HETATM 38 C UNK 0 -6.770 -3.287 0.392 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.639 -1.093 0.717 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.851 -1.204 1.959 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.580 -0.792 3.218 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.034 -2.440 2.134 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.784 -1.275 -0.510 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.154 -2.323 -1.163 0.00 0.00 O+0 HETATM 45 O UNK 0 -3.802 -0.492 -0.879 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.576 -0.089 -1.180 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.616 -1.241 -1.614 0.00 0.00 C+0 HETATM 48 C UNK 0 0.331 -2.028 2.544 0.00 0.00 C+0 HETATM 49 N UNK 0 0.945 -2.063 1.344 0.00 0.00 N+0 HETATM 50 C UNK 0 1.475 -3.223 0.922 0.00 0.00 C+0 HETATM 51 C UNK 0 2.096 -3.334 -0.289 0.00 0.00 C+0 HETATM 52 C UNK 0 2.340 -2.199 -1.144 0.00 0.00 C+0 HETATM 53 O UNK 0 2.735 -2.429 -2.349 0.00 0.00 O+0 HETATM 54 N UNK 0 2.230 -0.833 -0.840 0.00 0.00 N+0 HETATM 55 C UNK 0 2.542 0.259 -1.768 0.00 0.00 C+0 HETATM 56 C UNK 0 3.547 -0.090 -2.799 0.00 0.00 C+0 HETATM 57 O UNK 0 2.992 0.046 -4.008 0.00 0.00 O+0 HETATM 58 N UNK 0 4.852 -0.504 -2.878 0.00 0.00 N+0 HETATM 59 C UNK 0 6.147 0.056 -2.655 0.00 0.00 C+0 HETATM 60 C UNK 0 6.689 0.980 -3.695 0.00 0.00 C+0 HETATM 61 C UNK 0 5.901 2.220 -3.976 0.00 0.00 C+0 HETATM 62 C UNK 0 7.149 0.286 -4.960 0.00 0.00 C+0 HETATM 63 C UNK 0 7.200 -1.033 -2.523 0.00 0.00 C+0 HETATM 64 O UNK 0 6.743 -2.177 -2.934 0.00 0.00 O+0 HETATM 65 N UNK 0 8.498 -0.926 -2.045 0.00 0.00 N+0 HETATM 66 C UNK 0 9.748 -1.154 -2.836 0.00 0.00 C+0 HETATM 67 C UNK 0 10.412 0.153 -2.504 0.00 0.00 C+0 HETATM 68 O UNK 0 11.236 0.737 -3.134 0.00 0.00 O+0 HETATM 69 C UNK 0 9.845 0.642 -1.178 0.00 0.00 C+0 HETATM 70 C UNK 0 9.117 -0.624 -0.808 0.00 0.00 C+0 HETATM 71 C UNK 0 8.506 -0.760 0.463 0.00 0.00 C+0 HETATM 72 O UNK 0 7.817 -1.871 0.573 0.00 0.00 O+0 HETATM 73 N UNK 0 8.483 0.029 1.630 0.00 0.00 N+0 HETATM 74 C UNK 0 8.973 -0.565 2.908 0.00 0.00 C+0 HETATM 75 C UNK 0 7.983 1.395 1.770 0.00 0.00 C+0 HETATM 76 C UNK 0 6.677 1.580 1.095 0.00 0.00 C+0 HETATM 77 O UNK 0 6.825 2.148 -0.056 0.00 0.00 O+0 HETATM 78 N UNK 0 5.363 1.271 1.432 0.00 0.00 N+0 HETATM 79 C UNK 0 4.746 -0.034 1.069 0.00 0.00 C+0 HETATM 80 C UNK 0 4.378 2.123 2.124 0.00 0.00 C+0 HETATM 81 C UNK 0 4.930 3.279 2.860 0.00 0.00 C+0 HETATM 82 C UNK 0 3.220 2.465 1.220 0.00 0.00 C+0 HETATM 83 O UNK 0 2.733 3.613 1.543 0.00 0.00 O+0 HETATM 84 O UNK 0 2.810 1.654 0.245 0.00 0.00 O+0 HETATM 85 C UNK 0 2.709 1.583 -1.129 0.00 0.00 C+0 HETATM 86 C UNK 0 1.629 2.511 -1.720 0.00 0.00 C+0 HETATM 87 C UNK 0 2.598 -4.593 -0.710 0.00 0.00 C+0 HETATM 88 N UNK 0 3.219 -4.652 -1.978 0.00 0.00 N+0 HETATM 89 C UNK 0 2.449 -5.652 0.125 0.00 0.00 C+0 HETATM 90 O UNK 0 2.921 -6.774 -0.289 0.00 0.00 O+0 HETATM 91 H UNK 0 2.660 -6.973 2.783 0.00 0.00 H+0 HETATM 92 H UNK 0 1.564 -7.672 1.576 0.00 0.00 H+0 HETATM 93 H UNK 0 0.835 -6.656 2.849 0.00 0.00 H+0 HETATM 94 H UNK 0 0.497 -4.580 5.745 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.145 -5.006 4.988 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.011 -3.921 6.379 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.407 -1.756 5.945 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.244 0.232 4.460 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.861 -0.991 1.025 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.774 0.900 -0.744 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.454 2.751 1.603 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.229 4.344 -0.445 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.298 4.419 0.782 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.435 3.152 3.201 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.378 1.891 1.920 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.903 2.763 2.272 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.030 4.427 2.694 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.161 5.732 2.261 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.809 5.290 1.157 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.456 4.079 -3.366 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.216 2.002 -4.287 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.549 2.358 -4.712 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.938 1.227 -3.311 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.319 5.210 -3.009 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.282 3.789 -3.349 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.188 4.984 -0.763 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.763 4.072 -1.031 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.907 2.827 0.280 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.319 -1.587 -1.258 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.960 -0.993 -2.229 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.710 -0.443 -2.543 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.557 0.207 1.081 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.876 0.716 1.111 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.068 -3.509 -0.652 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.421 -3.859 1.091 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.745 -3.622 0.641 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.008 -0.006 0.718 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.055 -0.380 1.891 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.185 -1.698 3.538 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.883 -0.640 4.065 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.305 0.007 3.050 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.529 -3.277 2.654 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.595 -2.745 1.137 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.110 -2.234 2.762 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.611 0.518 -2.143 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.977 -1.474 -0.742 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.245 -2.121 -1.863 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.003 -0.896 -2.443 0.00 0.00 H+0 HETATM 139 H UNK 0 1.899 -0.527 0.086 0.00 0.00 H+0 HETATM 140 H UNK 0 1.545 0.295 -2.364 0.00 0.00 H+0 HETATM 141 H UNK 0 4.990 -1.525 -3.229 0.00 0.00 H+0 HETATM 142 H UNK 0 6.107 0.594 -1.706 0.00 0.00 H+0 HETATM 143 H UNK 0 7.659 1.372 -3.236 0.00 0.00 H+0 HETATM 144 H UNK 0 5.291 2.032 -4.904 0.00 0.00 H+0 HETATM 145 H UNK 0 6.577 3.105 -4.157 0.00 0.00 H+0 HETATM 146 H UNK 0 5.259 2.459 -3.116 0.00 0.00 H+0 HETATM 147 H UNK 0 6.564 0.529 -5.853 0.00 0.00 H+0 HETATM 148 H UNK 0 8.199 0.556 -5.208 0.00 0.00 H+0 HETATM 149 H UNK 0 7.188 -0.807 -4.748 0.00 0.00 H+0 HETATM 150 H UNK 0 9.609 -1.358 -3.877 0.00 0.00 H+0 HETATM 151 H UNK 0 10.245 -2.017 -2.306 0.00 0.00 H+0 HETATM 152 H UNK 0 9.198 1.492 -1.425 0.00 0.00 H+0 HETATM 153 H UNK 0 10.653 0.874 -0.467 0.00 0.00 H+0 HETATM 154 H UNK 0 10.042 -1.381 -0.773 0.00 0.00 H+0 HETATM 155 H UNK 0 8.446 -0.110 3.769 0.00 0.00 H+0 HETATM 156 H UNK 0 8.675 -1.638 2.937 0.00 0.00 H+0 HETATM 157 H UNK 0 10.048 -0.398 3.044 0.00 0.00 H+0 HETATM 158 H UNK 0 8.781 2.065 1.424 0.00 0.00 H+0 HETATM 159 H UNK 0 7.805 1.642 2.841 0.00 0.00 H+0 HETATM 160 H UNK 0 5.164 -0.897 1.609 0.00 0.00 H+0 HETATM 161 H UNK 0 3.683 -0.032 1.380 0.00 0.00 H+0 HETATM 162 H UNK 0 4.807 -0.161 -0.011 0.00 0.00 H+0 HETATM 163 H UNK 0 3.913 1.453 2.919 0.00 0.00 H+0 HETATM 164 H UNK 0 4.861 4.239 2.297 0.00 0.00 H+0 HETATM 165 H UNK 0 5.931 3.074 3.236 0.00 0.00 H+0 HETATM 166 H UNK 0 4.300 3.467 3.764 0.00 0.00 H+0 HETATM 167 H UNK 0 3.671 2.003 -1.591 0.00 0.00 H+0 HETATM 168 H UNK 0 1.341 3.181 -0.857 0.00 0.00 H+0 HETATM 169 H UNK 0 2.083 3.191 -2.459 0.00 0.00 H+0 HETATM 170 H UNK 0 0.769 1.969 -2.103 0.00 0.00 H+0 HETATM 171 H UNK 0 4.167 -4.259 -2.069 0.00 0.00 H+0 HETATM 172 H UNK 0 2.749 -5.074 -2.791 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 89 CONECT 3 2 4 50 CONECT 4 3 5 CONECT 5 4 6 48 CONECT 6 5 7 8 CONECT 7 6 94 95 96 CONECT 8 6 9 97 CONECT 9 8 10 98 CONECT 10 9 11 48 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 99 CONECT 14 13 15 46 100 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 101 CONECT 18 17 19 22 102 CONECT 19 18 20 21 103 CONECT 20 19 104 105 106 CONECT 21 19 107 108 109 CONECT 22 18 23 24 CONECT 23 22 CONECT 24 22 25 29 CONECT 25 24 26 27 110 CONECT 26 25 111 112 113 CONECT 27 25 28 114 115 CONECT 28 27 29 116 117 CONECT 29 28 30 24 118 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 119 120 121 CONECT 34 32 35 122 123 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 124 125 126 CONECT 39 37 40 43 127 CONECT 40 39 41 42 128 CONECT 41 40 129 130 131 CONECT 42 40 132 133 134 CONECT 43 39 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 14 135 CONECT 47 46 136 137 138 CONECT 48 10 49 5 CONECT 49 48 50 CONECT 50 49 51 3 CONECT 51 50 52 87 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 139 CONECT 55 54 56 85 140 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 141 CONECT 59 58 60 63 142 CONECT 60 59 61 62 143 CONECT 61 60 144 145 146 CONECT 62 60 147 148 149 CONECT 63 59 64 65 CONECT 64 63 CONECT 65 63 66 70 CONECT 66 65 67 150 151 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 152 153 CONECT 70 69 71 65 154 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 75 CONECT 74 73 155 156 157 CONECT 75 73 76 158 159 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 80 CONECT 79 78 160 161 162 CONECT 80 78 81 82 163 CONECT 81 80 164 165 166 CONECT 82 80 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 55 167 CONECT 86 85 168 169 170 CONECT 87 51 88 89 CONECT 88 87 171 172 CONECT 89 87 90 2 CONECT 90 89 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 7 CONECT 95 7 CONECT 96 7 CONECT 97 8 CONECT 98 9 CONECT 99 13 CONECT 100 14 CONECT 101 17 CONECT 102 18 CONECT 103 19 CONECT 104 20 CONECT 105 20 CONECT 106 20 CONECT 107 21 CONECT 108 21 CONECT 109 21 CONECT 110 25 CONECT 111 26 CONECT 112 26 CONECT 113 26 CONECT 114 27 CONECT 115 27 CONECT 116 28 CONECT 117 28 CONECT 118 29 CONECT 119 33 CONECT 120 33 CONECT 121 33 CONECT 122 34 CONECT 123 34 CONECT 124 38 CONECT 125 38 CONECT 126 38 CONECT 127 39 CONECT 128 40 CONECT 129 41 CONECT 130 41 CONECT 131 41 CONECT 132 42 CONECT 133 42 CONECT 134 42 CONECT 135 46 CONECT 136 47 CONECT 137 47 CONECT 138 47 CONECT 139 54 CONECT 140 55 CONECT 141 58 CONECT 142 59 CONECT 143 60 CONECT 144 61 CONECT 145 61 CONECT 146 61 CONECT 147 62 CONECT 148 62 CONECT 149 62 CONECT 150 66 CONECT 151 66 CONECT 152 69 CONECT 153 69 CONECT 154 70 CONECT 155 74 CONECT 156 74 CONECT 157 74 CONECT 158 75 CONECT 159 75 CONECT 160 79 CONECT 161 79 CONECT 162 79 CONECT 163 80 CONECT 164 81 CONECT 165 81 CONECT 166 81 CONECT 167 85 CONECT 168 86 CONECT 169 86 CONECT 170 86 CONECT 171 88 CONECT 172 88 MASTER 0 0 0 0 0 0 0 0 172 0 356 0 END SMILES for NP0015823 (Actinomycin Y9)[H]N([H])C1=C(C(=O)N([H])[C@]2([H])C(=O)N([H])[C@@]([H])(C(=O)N3C([H])([H])C(=O)C([H])([H])[C@@]3([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C2=NC3=C(C([H])=C([H])C(=C3OC2=C(C1=O)C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0015823 (Actinomycin Y9)InChI=1S/C61H82N12O17/c1-25(2)42-58(84)72-22-34(74)21-37(72)57(83)69(14)23-38(75)70(15)31(10)60(86)88-32(11)45(55(81)64-42)67-53(79)40-41(62)49(77)30(9)51-47(40)63-46-35(19-17-28(7)50(46)90-51)52(78)66-44-33(12)89-61(87)48(27(5)6)71(16)39(76)24-68(13)56(82)36-20-18-29(8)73(36)59(85)43(26(3)4)65-54(44)80/h17,19,25-27,29,31-33,36-37,42-45,48H,18,20-24,62H2,1-16H3,(H,64,81)(H,65,80)(H,66,78)(H,67,79)/t29-,31-,32+,33+,36-,37-,42+,43+,44-,45-,48-/m0/s1 3D Structure for NP0015823 (Actinomycin Y9) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H82N12O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1255.3940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1254.59209 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N1-[(6S,9R,10S,13R,18aS)-2,5,6,9-tetramethyl-1,4,7,11,14,17-hexaoxo-13-(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N9-[(6S,9R,10S,16S,18aS)-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N1-[(6S,9R,10S,13R,18aS)-13-isopropyl-2,5,6,9-tetramethyl-1,4,7,11,14,17-hexaoxo-octahydro-3H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N9-[(6S,9R,10S,16S,18aS)-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@H]1NC(=O)[C@@H](NC(=O)C2=C(N)C(=O)C(C)=C3OC4=C(C)C=CC(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CC[C@H](C)N6C(=O)[C@H](NC5=O)C(C)C)=C4N=C23)[C@@H](C)OC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]2CC(=O)CN2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H82N12O17/c1-25(2)42-58(84)72-22-34(74)21-37(72)57(83)69(14)23-38(75)70(15)31(10)60(86)88-32(11)45(55(81)64-42)67-53(79)40-41(62)49(77)30(9)51-47(40)63-46-35(19-17-28(7)50(46)90-51)52(78)66-44-33(12)89-61(87)48(27(5)6)71(16)39(76)24-68(13)56(82)36-20-18-29(8)73(36)59(85)43(26(3)4)65-54(44)80/h17,19,25-27,29,31-33,36-37,42-45,48H,18,20-24,62H2,1-16H3,(H,64,81)(H,65,80)(H,66,78)(H,67,79)/t29-,31-,32+,33+,36-,37-,42+,43+,44-,45-,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GFBDGRVUEMCJNL-FSUOYHKDSA-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 | NPA022073 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 76802317 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 137659774 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
