Showing NP-Card for Actinomycin Y3 (NP0008207)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:51:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:59:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008207 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actinomycin Y3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Actinomycin Y3 is found in Streptomyces. Based on a literature review very few articles have been published on N-[(6S,9R,10S,13R,16S,18S,18aS)-11,18-dihydroxy-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]-1-{[(2R)-2-[(6S,9S,12R,17aS)-7,10-dihydroxy-2,5,6-trimethyl-1,4,13,16-tetraoxo-12-(propan-2-yl)-1H,2H,3H,4H,5H,6H,9H,12H,13H,15H,16H,17H,17aH-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-9-yl]-2-hydroxyethoxy]carbonyl}-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-9-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008207 (Actinomycin Y3)
Mrv1652307012119543D
174180 0 0 0 0 999 V2000
2.0439 8.4912 -2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 7.2030 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 6.4061 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 6.7652 -2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 5.9524 -3.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 6.3035 -4.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 7.6095 -4.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 5.4971 -4.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 4.2856 -3.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 3.9156 -2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 2.7562 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 2.1952 -1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9728 2.2980 -1.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 1.2574 -0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7530 -0.0343 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 -0.3620 -1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -0.9631 0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -0.6261 1.6079 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8788 -1.3711 2.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0393 -0.9064 3.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 -2.8476 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 -0.3823 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 0.9127 2.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2611 -1.1247 2.6043 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0964 -0.8707 3.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7666 0.4100 4.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4424 -0.6523 3.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4730 -1.7724 2.1639 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3125 -2.7643 2.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0072 -2.2357 2.1349 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6890 -3.0351 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 -3.7048 1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2924 -3.2997 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 -4.6917 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6619 -2.3314 -1.2792 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9149 -2.6915 -2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2972 -3.8263 -3.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9060 -1.9628 -3.1941 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6320 -2.6903 -3.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0183 -0.6172 -3.7241 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3694 -0.6394 -5.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6592 -1.3170 -5.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2469 -1.2972 -5.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9342 0.2589 -2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1616 0.0771 -3.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5504 1.1840 -2.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9450 1.1932 -0.8450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4274 2.4814 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 4.7412 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 4.3168 -1.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 5.1141 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 4.7665 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7454 3.4206 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 2.5774 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 3.0651 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 1.8237 1.5592 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4582 0.8643 0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4199 0.5532 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 -0.1833 0.7134 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0259 -1.3905 1.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 -2.7070 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -3.6377 1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 -3.0964 -0.5610 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5879 -4.1023 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8971 -3.8429 -0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 -5.2191 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1172 -3.3252 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9232 -4.1639 -1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5438 -1.9237 -1.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9918 -1.7669 -1.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7552 -2.5306 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7141 -0.9123 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7985 -0.4352 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2648 -0.5572 1.1336 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5168 -0.0816 1.8776 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0983 -1.3736 2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1370 -1.5272 2.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1969 -2.4808 1.9213 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9083 -1.7379 1.8804 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6344 -2.0681 2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3675 -3.3366 2.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 -1.2112 3.0592 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8083 -1.0824 4.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7401 -2.4621 5.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9174 -0.2319 5.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4197 0.0724 2.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 0.4230 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0957 1.4735 0.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 5.6208 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 5.2308 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 6.8274 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8562 7.5298 -0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 8.2768 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 9.2639 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 8.8842 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0808 8.4497 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 7.6620 -5.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 7.6734 -5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 5.7674 -5.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0952 3.6539 -3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 2.7743 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1570 1.6702 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -1.9933 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 0.4314 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 -1.0539 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 -1.1892 4.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2275 -1.2961 4.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8414 0.1951 3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -3.2143 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -3.2118 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6185 -3.3614 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1005 -1.7611 4.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6949 0.5550 4.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1055 1.2851 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3021 0.4614 5.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2495 -0.7291 3.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4240 0.3378 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8364 -1.5397 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0388 -2.3104 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0134 -2.9355 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8116 -5.3657 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5183 -4.7318 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7059 -5.1495 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5566 -1.3124 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7478 -2.4793 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -2.8797 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -3.6734 -3.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 -2.0674 -3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9937 -0.1692 -3.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4356 0.4054 -5.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4424 -2.2011 -6.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1913 -1.7451 -4.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3491 -0.6879 -6.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4935 -1.1582 -7.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 -2.3970 -5.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 -0.7839 -5.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 0.3902 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7744 3.2439 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6265 2.8787 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2975 2.2810 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 1.9613 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 1.5070 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 1.5872 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.0420 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8602 -0.4866 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -1.2969 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 -2.2312 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -5.0093 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8309 -4.4303 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5755 -3.6687 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 -5.5753 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5025 -5.9143 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2829 -5.3319 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1061 -1.3278 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1911 -1.4375 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1743 -2.7572 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1488 -3.4854 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6696 -1.9645 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4954 0.2295 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2061 0.5250 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2100 0.4803 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1734 -3.3269 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4254 -2.8762 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 -1.7446 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 -0.5816 4.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6620 -3.0131 5.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8305 -2.9612 4.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 -2.4246 6.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7878 -0.3736 4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2499 -0.5877 6.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6845 0.8609 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9182 0.8818 3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 4.6966 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 5.5068 1.8061 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
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
10 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 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
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 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
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
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
70 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 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
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
82 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
52 89 2 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 2 0 0 0 0
91 2 1 0 0 0 0
51 3 1 0 0 0 0
87 59 1 0 0 0 0
49 5 1 0 0 0 0
79 74 1 0 0 0 0
47 14 1 0 0 0 0
30 24 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
7 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 1 0 0 0
17103 1 0 0 0 0
18104 1 6 0 0 0
19105 1 6 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
25112 1 1 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
28118 1 6 0 0 0
29119 1 0 0 0 0
30120 1 1 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 0 0 0 0
35125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
39128 1 0 0 0 0
40129 1 6 0 0 0
41130 1 6 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
42133 1 0 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
47137 1 1 0 0 0
48138 1 0 0 0 0
48139 1 0 0 0 0
48140 1 0 0 0 0
56141 1 0 0 0 0
56142 1 0 0 0 0
57143 1 6 0 0 0
58144 1 0 0 0 0
59145 1 6 0 0 0
60146 1 0 0 0 0
63147 1 6 0 0 0
64148 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
66151 1 0 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
74159 1 6 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
78162 1 0 0 0 0
78163 1 0 0 0 0
82164 1 1 0 0 0
83165 1 1 0 0 0
84166 1 0 0 0 0
84167 1 0 0 0 0
84168 1 0 0 0 0
85169 1 0 0 0 0
85170 1 0 0 0 0
85171 1 0 0 0 0
86172 1 0 0 0 0
90173 1 0 0 0 0
90174 1 0 0 0 0
M END
3D MOL for NP0008207 (Actinomycin Y3)
RDKit 3D
174180 0 0 0 0 0 0 0 0999 V2000
2.0439 8.4912 -2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 7.2030 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 6.4061 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 6.7652 -2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 5.9524 -3.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 6.3035 -4.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 7.6095 -4.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 5.4971 -4.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 4.2856 -3.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 3.9156 -2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 2.7562 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 2.1952 -1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9728 2.2980 -1.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 1.2574 -0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7530 -0.0343 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 -0.3620 -1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -0.9631 0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -0.6261 1.6079 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8788 -1.3711 2.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0393 -0.9064 3.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 -2.8476 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 -0.3823 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 0.9127 2.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2611 -1.1247 2.6043 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0964 -0.8707 3.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7666 0.4100 4.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4424 -0.6523 3.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4730 -1.7724 2.1639 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3125 -2.7643 2.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0072 -2.2357 2.1349 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6890 -3.0351 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 -3.7048 1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2924 -3.2997 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 -4.6917 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6619 -2.3314 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2972 -3.8263 -3.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6320 -2.6903 -3.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0183 -0.6172 -3.7241 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3694 -0.6394 -5.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6592 -1.3170 -5.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2469 -1.2972 -5.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9342 0.2589 -2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1616 0.0771 -3.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5504 1.1840 -2.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9450 1.1932 -0.8450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4274 2.4814 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 4.7412 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 4.3168 -1.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 5.1141 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 4.7665 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7454 3.4206 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 2.5774 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 3.0651 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 1.8237 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 0.8643 0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4199 0.5532 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 -0.1833 0.7134 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0259 -1.3905 1.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 -2.7070 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -3.6377 1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 -3.0964 -0.5610 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5879 -4.1023 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8971 -3.8429 -0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 -5.2191 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1172 -3.3252 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9232 -4.1639 -1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5438 -1.9237 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9918 -1.7669 -1.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7552 -2.5306 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7141 -0.9123 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7985 -0.4352 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2648 -0.5572 1.1336 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5168 -0.0816 1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0983 -1.3736 2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1370 -1.5272 2.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1969 -2.4808 1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9083 -1.7379 1.8804 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6344 -2.0681 2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3675 -3.3366 2.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 -1.2112 3.0592 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8083 -1.0824 4.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7401 -2.4621 5.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9174 -0.2319 5.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4197 0.0724 2.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 0.4230 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0957 1.4735 0.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 5.6208 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 5.2308 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 6.8274 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8562 7.5298 -0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 8.2768 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 9.2639 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 8.8842 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0808 8.4497 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 7.6620 -5.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 7.6734 -5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 5.7674 -5.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0952 3.6539 -3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 2.7743 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1570 1.6702 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -1.9933 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 0.4314 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 -1.0539 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 -1.1892 4.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2275 -1.2961 4.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8414 0.1951 3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -3.2143 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -3.2118 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6185 -3.3614 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1005 -1.7611 4.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6949 0.5550 4.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1055 1.2851 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3021 0.4614 5.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2495 -0.7291 3.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4240 0.3378 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8364 -1.5397 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0388 -2.3104 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0134 -2.9355 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8116 -5.3657 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5183 -4.7318 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7059 -5.1495 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5566 -1.3124 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7478 -2.4793 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -2.8797 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -3.6734 -3.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 -2.0674 -3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9937 -0.1692 -3.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4356 0.4054 -5.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4424 -2.2011 -6.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1913 -1.7451 -4.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3491 -0.6879 -6.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4935 -1.1582 -7.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 -2.3970 -5.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 -0.7839 -5.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 0.3902 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7744 3.2439 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6265 2.8787 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2975 2.2810 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 1.9613 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 1.5070 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 1.5872 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.0420 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8602 -0.4866 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -1.2969 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 -2.2312 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -5.0093 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8309 -4.4303 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5755 -3.6687 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 -5.5753 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5025 -5.9143 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2829 -5.3319 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1061 -1.3278 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1911 -1.4375 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1743 -2.7572 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1488 -3.4854 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6696 -1.9645 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4954 0.2295 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2061 0.5250 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2100 0.4803 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1734 -3.3269 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4254 -2.8762 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 -1.7446 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 -0.5816 4.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6620 -3.0131 5.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8305 -2.9612 4.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 -2.4246 6.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7878 -0.3736 4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2499 -0.5877 6.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6845 0.8609 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9182 0.8818 3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 4.6966 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 5.5068 1.8061 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
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
40 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
10 49 2 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
82 86 1 0
86 87 1 0
87 88 2 0
52 89 2 0
89 90 1 0
89 91 1 0
91 92 2 0
91 2 1 0
51 3 1 0
87 59 1 0
49 5 1 0
79 74 1 0
47 14 1 0
30 24 1 0
1 93 1 0
1 94 1 0
1 95 1 0
7 96 1 0
7 97 1 0
7 98 1 0
8 99 1 0
9100 1 0
13101 1 0
14102 1 1
17103 1 0
18104 1 6
19105 1 6
20106 1 0
20107 1 0
20108 1 0
21109 1 0
21110 1 0
21111 1 0
25112 1 1
26113 1 0
26114 1 0
26115 1 0
27116 1 0
27117 1 0
28118 1 6
29119 1 0
30120 1 1
34121 1 0
34122 1 0
34123 1 0
35124 1 0
35125 1 0
39126 1 0
39127 1 0
39128 1 0
40129 1 6
41130 1 6
42131 1 0
42132 1 0
42133 1 0
43134 1 0
43135 1 0
43136 1 0
47137 1 1
48138 1 0
48139 1 0
48140 1 0
56141 1 0
56142 1 0
57143 1 6
58144 1 0
59145 1 6
60146 1 0
63147 1 6
64148 1 0
64149 1 0
64150 1 0
66151 1 0
66152 1 0
66153 1 0
69154 1 0
69155 1 0
71156 1 0
71157 1 0
71158 1 0
74159 1 6
75160 1 0
75161 1 0
78162 1 0
78163 1 0
82164 1 1
83165 1 1
84166 1 0
84167 1 0
84168 1 0
85169 1 0
85170 1 0
85171 1 0
86172 1 0
90173 1 0
90174 1 0
M END
3D SDF for NP0008207 (Actinomycin Y3)
Mrv1652307012119543D
174180 0 0 0 0 999 V2000
2.0439 8.4912 -2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 7.2030 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 6.4061 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 6.7652 -2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 5.9524 -3.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 6.3035 -4.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 7.6095 -4.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 5.4971 -4.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 4.2856 -3.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 3.9156 -2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 2.7562 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 2.1952 -1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9728 2.2980 -1.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 1.2574 -0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7530 -0.0343 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 -0.3620 -1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -0.9631 0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -0.6261 1.6079 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8788 -1.3711 2.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0393 -0.9064 3.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 -2.8476 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 -0.3823 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 0.9127 2.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2611 -1.1247 2.6043 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0964 -0.8707 3.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7666 0.4100 4.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4424 -0.6523 3.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4730 -1.7724 2.1639 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3125 -2.7643 2.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0072 -2.2357 2.1349 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6890 -3.0351 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 -3.7048 1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2924 -3.2997 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 -4.6917 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6619 -2.3314 -1.2792 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9149 -2.6915 -2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2972 -3.8263 -3.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9060 -1.9628 -3.1941 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6320 -2.6903 -3.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0183 -0.6172 -3.7241 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3694 -0.6394 -5.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6592 -1.3170 -5.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2469 -1.2972 -5.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9342 0.2589 -2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1616 0.0771 -3.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5504 1.1840 -2.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9450 1.1932 -0.8450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4274 2.4814 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 4.7412 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 4.3168 -1.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 5.1141 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 4.7665 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7454 3.4206 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 2.5774 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 3.0651 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 1.8237 1.5592 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4582 0.8643 0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4199 0.5532 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 -0.1833 0.7134 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0259 -1.3905 1.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 -2.7070 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -3.6377 1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 -3.0964 -0.5610 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5879 -4.1023 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8971 -3.8429 -0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 -5.2191 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1172 -3.3252 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9232 -4.1639 -1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5438 -1.9237 -1.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9918 -1.7669 -1.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7552 -2.5306 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7141 -0.9123 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7985 -0.4352 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2648 -0.5572 1.1336 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5168 -0.0816 1.8776 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0983 -1.3736 2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1370 -1.5272 2.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1969 -2.4808 1.9213 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9083 -1.7379 1.8804 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6344 -2.0681 2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3675 -3.3366 2.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 -1.2112 3.0592 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8083 -1.0824 4.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7401 -2.4621 5.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9174 -0.2319 5.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4197 0.0724 2.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 0.4230 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0957 1.4735 0.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 5.6208 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 5.2308 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 6.8274 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8562 7.5298 -0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 8.2768 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 9.2639 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 8.8842 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0808 8.4497 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 7.6620 -5.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 7.6734 -5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 5.7674 -5.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0952 3.6539 -3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 2.7743 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1570 1.6702 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -1.9933 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 0.4314 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 -1.0539 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 -1.1892 4.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2275 -1.2961 4.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8414 0.1951 3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -3.2143 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -3.2118 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6185 -3.3614 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1005 -1.7611 4.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6949 0.5550 4.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1055 1.2851 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3021 0.4614 5.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2495 -0.7291 3.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4240 0.3378 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8364 -1.5397 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0388 -2.3104 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0134 -2.9355 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8116 -5.3657 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5183 -4.7318 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7059 -5.1495 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5566 -1.3124 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7478 -2.4793 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -2.8797 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -3.6734 -3.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 -2.0674 -3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9937 -0.1692 -3.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4356 0.4054 -5.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4424 -2.2011 -6.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1913 -1.7451 -4.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3491 -0.6879 -6.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4935 -1.1582 -7.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 -2.3970 -5.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 -0.7839 -5.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 0.3902 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7744 3.2439 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6265 2.8787 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2975 2.2810 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 1.9613 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 1.5070 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 1.5872 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.0420 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8602 -0.4866 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -1.2969 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 -2.2312 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -5.0093 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8309 -4.4303 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5755 -3.6687 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 -5.5753 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5025 -5.9143 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2829 -5.3319 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1061 -1.3278 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1911 -1.4375 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1743 -2.7572 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1488 -3.4854 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6696 -1.9645 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4954 0.2295 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2061 0.5250 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2100 0.4803 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1734 -3.3269 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4254 -2.8762 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 -1.7446 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 -0.5816 4.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6620 -3.0131 5.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8305 -2.9612 4.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 -2.4246 6.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7878 -0.3736 4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2499 -0.5877 6.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6845 0.8609 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9182 0.8818 3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 4.6966 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 5.5068 1.8061 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
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28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
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33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
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38 39 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
10 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 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
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 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
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
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
70 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 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
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
82 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
52 89 2 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 2 0 0 0 0
91 2 1 0 0 0 0
51 3 1 0 0 0 0
87 59 1 0 0 0 0
49 5 1 0 0 0 0
79 74 1 0 0 0 0
47 14 1 0 0 0 0
30 24 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
7 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 1 0 0 0
17103 1 0 0 0 0
18104 1 6 0 0 0
19105 1 6 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
25112 1 1 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
28118 1 6 0 0 0
29119 1 0 0 0 0
30120 1 1 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 0 0 0 0
35125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
39128 1 0 0 0 0
40129 1 6 0 0 0
41130 1 6 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
42133 1 0 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
47137 1 1 0 0 0
48138 1 0 0 0 0
48139 1 0 0 0 0
48140 1 0 0 0 0
56141 1 0 0 0 0
56142 1 0 0 0 0
57143 1 6 0 0 0
58144 1 0 0 0 0
59145 1 6 0 0 0
60146 1 0 0 0 0
63147 1 6 0 0 0
64148 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
66151 1 0 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
74159 1 6 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
78162 1 0 0 0 0
78163 1 0 0 0 0
82164 1 1 0 0 0
83165 1 1 0 0 0
84166 1 0 0 0 0
84167 1 0 0 0 0
84168 1 0 0 0 0
85169 1 0 0 0 0
85170 1 0 0 0 0
85171 1 0 0 0 0
86172 1 0 0 0 0
90173 1 0 0 0 0
90174 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008207
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])OC(=O)C1=C(N([H])[H])C(=O)C(=C2OC3=C(C([H])=C([H])C(C(=O)N([H])[C@]4([H])C(=O)N([H])[C@@]([H])(C(=O)N5[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]5([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@]4([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C3N=C12)C([H])([H])[H])C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H82N12O19/c1-24(2)41-57(85)72-20-32(74)19-34(72)56(84)68(12)21-37(77)70(14)30(10)52(80)67-45(55(83)64-41)36(76)23-90-60(88)39-40(62)49(79)29(9)51-46(39)63-44-33(17-16-27(7)50(44)92-51)53(81)66-43-31(11)91-61(89)47(26(5)6)71(15)38(78)22-69(13)59(87)48-35(75)18-28(8)73(48)58(86)42(25(3)4)65-54(43)82/h16-17,24-26,28,30-31,34-36,41-43,45,47-48,75-76H,18-23,62H2,1-15H3,(H,64,83)(H,65,82)(H,66,81)(H,67,80)/t28-,30-,31+,34-,35-,36-,41+,42+,43-,45-,47-,48-/m0/s1
> <INCHI_KEY>
HHHOVQLWSQVAOE-RXQWQQRBSA-N
> <FORMULA>
C61H82N12O19
> <MOLECULAR_WEIGHT>
1287.392
> <EXACT_MASS>
1286.581918468
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
131.74538994662754
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(6S,9S,12R,17aS)-2,5,6-trimethyl-1,4,7,10,13,16-hexaoxo-12-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-9-yl]-2-hydroxyethyl 9-{[(6S,9R,10S,13R,16S,18S,18aS)-18-hydroxy-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]carbamoyl}-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1-carboxylate
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
-3.188923772999999
> <ALOGPS_LOGS>
-4.53
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.651814502102983
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.106843736705883
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1033329939715406
> <JCHEM_POLAR_SURFACE_AREA>
413.06999999999994
> <JCHEM_REFRACTIVITY>
324.6914000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.80e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(6S,9S,12R,17aS)-12-isopropyl-2,5,6-trimethyl-1,4,7,10,13,16-hexaoxo-octahydro-3H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-9-yl]-2-hydroxyethyl 9-{[(6S,9R,10S,13R,16S,18S,18aS)-18-hydroxy-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]carbamoyl}-2-amino-4,6-dimethyl-3-oxophenoxazine-1-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008207 (Actinomycin Y3)
RDKit 3D
174180 0 0 0 0 0 0 0 0999 V2000
2.0439 8.4912 -2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 7.2030 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 6.4061 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 6.7652 -2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 5.9524 -3.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 6.3035 -4.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 7.6095 -4.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 5.4971 -4.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 4.2856 -3.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 3.9156 -2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 2.7562 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 2.1952 -1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9728 2.2980 -1.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 1.2574 -0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7530 -0.0343 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 -0.3620 -1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -0.9631 0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -0.6261 1.6079 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8788 -1.3711 2.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0393 -0.9064 3.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 -2.8476 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 -0.3823 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 0.9127 2.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2611 -1.1247 2.6043 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0964 -0.8707 3.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7666 0.4100 4.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4424 -0.6523 3.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4730 -1.7724 2.1639 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3125 -2.7643 2.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0072 -2.2357 2.1349 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6890 -3.0351 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 -3.7048 1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2924 -3.2997 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 -4.6917 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6619 -2.3314 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9149 -2.6915 -2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2972 -3.8263 -3.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9060 -1.9628 -3.1941 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6320 -2.6903 -3.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0183 -0.6172 -3.7241 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3694 -0.6394 -5.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6592 -1.3170 -5.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2469 -1.2972 -5.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9342 0.2589 -2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1616 0.0771 -3.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5504 1.1840 -2.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9450 1.1932 -0.8450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4274 2.4814 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 4.7412 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 4.3168 -1.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 5.1141 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 4.7665 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7454 3.4206 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 2.5774 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 3.0651 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 1.8237 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 0.8643 0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4199 0.5532 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 -0.1833 0.7134 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0259 -1.3905 1.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 -2.7070 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -3.6377 1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 -3.0964 -0.5610 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5879 -4.1023 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8971 -3.8429 -0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 -5.2191 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1172 -3.3252 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9232 -4.1639 -1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5438 -1.9237 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9918 -1.7669 -1.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7552 -2.5306 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7141 -0.9123 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7985 -0.4352 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2648 -0.5572 1.1336 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5168 -0.0816 1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0983 -1.3736 2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1370 -1.5272 2.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1969 -2.4808 1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9083 -1.7379 1.8804 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6344 -2.0681 2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5791 5.5068 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
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90174 1 0
M END
PDB for NP0008207 (Actinomycin Y3)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 2.044 8.491 -2.463 0.00 0.00 C+0 HETATM 2 C UNK 0 1.903 7.203 -1.737 0.00 0.00 C+0 HETATM 3 C UNK 0 0.815 6.406 -2.028 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.077 6.765 -2.899 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.090 5.952 -3.115 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.054 6.303 -4.050 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.882 7.609 -4.772 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.133 5.497 -4.325 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.259 4.286 -3.634 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.322 3.916 -2.702 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.625 2.756 -1.835 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.740 2.195 -1.208 0.00 0.00 O+0 HETATM 13 N UNK 0 -3.973 2.298 -1.720 0.00 0.00 N+0 HETATM 14 C UNK 0 -4.451 1.257 -0.864 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.753 -0.034 -0.876 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.065 -0.362 -1.863 0.00 0.00 O+0 HETATM 17 N UNK 0 -3.818 -0.963 0.215 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.863 -0.626 1.608 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.879 -1.371 2.475 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.039 -0.906 3.937 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.868 -2.848 2.379 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.176 -0.382 2.213 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.366 0.913 2.441 0.00 0.00 O+0 HETATM 24 N UNK 0 -6.261 -1.125 2.604 0.00 0.00 N+0 HETATM 25 C UNK 0 -7.096 -0.871 3.863 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.767 0.410 4.515 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.442 -0.652 3.151 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.473 -1.772 2.164 0.00 0.00 C+0 HETATM 29 O UNK 0 -9.313 -2.764 2.691 0.00 0.00 O+0 HETATM 30 C UNK 0 -7.007 -2.236 2.135 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.689 -3.035 1.003 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.559 -3.705 1.121 0.00 0.00 O+0 HETATM 33 N UNK 0 -7.292 -3.300 -0.234 0.00 0.00 N+0 HETATM 34 C UNK 0 -7.605 -4.692 -0.637 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.662 -2.331 -1.279 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.915 -2.692 -2.541 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.297 -3.826 -3.034 0.00 0.00 O+0 HETATM 38 N UNK 0 -5.906 -1.963 -3.194 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.632 -2.690 -3.363 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.018 -0.617 -3.724 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.369 -0.639 -5.215 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.659 -1.317 -5.523 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.247 -1.297 -5.963 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.934 0.259 -2.977 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.162 0.077 -3.241 0.00 0.00 O+0 HETATM 46 O UNK 0 -6.550 1.184 -2.077 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.945 1.193 -0.845 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.427 2.481 -0.139 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.237 4.741 -2.450 0.00 0.00 C+0 HETATM 50 N UNK 0 -0.331 4.317 -1.533 0.00 0.00 N+0 HETATM 51 C UNK 0 0.731 5.114 -1.281 0.00 0.00 C+0 HETATM 52 C UNK 0 1.676 4.766 -0.387 0.00 0.00 C+0 HETATM 53 C UNK 0 1.745 3.421 0.208 0.00 0.00 C+0 HETATM 54 O UNK 0 0.861 2.577 0.039 0.00 0.00 O+0 HETATM 55 O UNK 0 2.833 3.065 0.969 0.00 0.00 O+0 HETATM 56 C UNK 0 3.146 1.824 1.559 0.00 0.00 C+0 HETATM 57 C UNK 0 3.458 0.864 0.451 0.00 0.00 C+0 HETATM 58 O UNK 0 2.420 0.553 -0.338 0.00 0.00 O+0 HETATM 59 C UNK 0 4.494 -0.183 0.713 0.00 0.00 C+0 HETATM 60 N UNK 0 4.026 -1.391 1.297 0.00 0.00 N+0 HETATM 61 C UNK 0 4.234 -2.707 0.780 0.00 0.00 C+0 HETATM 62 O UNK 0 4.017 -3.638 1.635 0.00 0.00 O+0 HETATM 63 C UNK 0 4.653 -3.096 -0.561 0.00 0.00 C+0 HETATM 64 C UNK 0 3.588 -4.102 -1.065 0.00 0.00 C+0 HETATM 65 N UNK 0 5.897 -3.843 -0.632 0.00 0.00 N+0 HETATM 66 C UNK 0 5.868 -5.219 -0.166 0.00 0.00 C+0 HETATM 67 C UNK 0 7.117 -3.325 -1.139 0.00 0.00 C+0 HETATM 68 O UNK 0 7.923 -4.164 -1.669 0.00 0.00 O+0 HETATM 69 C UNK 0 7.544 -1.924 -1.113 0.00 0.00 C+0 HETATM 70 N UNK 0 8.992 -1.767 -1.125 0.00 0.00 N+0 HETATM 71 C UNK 0 9.755 -2.531 -2.096 0.00 0.00 C+0 HETATM 72 C UNK 0 9.714 -0.912 -0.248 0.00 0.00 C+0 HETATM 73 O UNK 0 10.799 -0.435 -0.682 0.00 0.00 O+0 HETATM 74 C UNK 0 9.265 -0.557 1.134 0.00 0.00 C+0 HETATM 75 C UNK 0 10.517 -0.082 1.878 0.00 0.00 C+0 HETATM 76 C UNK 0 11.098 -1.374 2.326 0.00 0.00 C+0 HETATM 77 O UNK 0 12.137 -1.527 2.924 0.00 0.00 O+0 HETATM 78 C UNK 0 10.197 -2.481 1.921 0.00 0.00 C+0 HETATM 79 N UNK 0 8.908 -1.738 1.880 0.00 0.00 N+0 HETATM 80 C UNK 0 7.634 -2.068 2.402 0.00 0.00 C+0 HETATM 81 O UNK 0 7.367 -3.337 2.240 0.00 0.00 O+0 HETATM 82 C UNK 0 6.646 -1.211 3.059 0.00 0.00 C+0 HETATM 83 C UNK 0 6.808 -1.082 4.562 0.00 0.00 C+0 HETATM 84 C UNK 0 6.740 -2.462 5.180 0.00 0.00 C+0 HETATM 85 C UNK 0 7.917 -0.232 5.034 0.00 0.00 C+0 HETATM 86 N UNK 0 6.420 0.072 2.470 0.00 0.00 N+0 HETATM 87 C UNK 0 5.691 0.423 1.356 0.00 0.00 C+0 HETATM 88 O UNK 0 6.096 1.474 0.727 0.00 0.00 O+0 HETATM 89 C UNK 0 2.741 5.621 -0.140 0.00 0.00 C+0 HETATM 90 N UNK 0 3.733 5.231 0.815 0.00 0.00 N+0 HETATM 91 C UNK 0 2.847 6.827 -0.813 0.00 0.00 C+0 HETATM 92 O UNK 0 3.856 7.530 -0.513 0.00 0.00 O+0 HETATM 93 H UNK 0 2.683 8.277 -3.344 0.00 0.00 H+0 HETATM 94 H UNK 0 2.517 9.264 -1.805 0.00 0.00 H+0 HETATM 95 H UNK 0 1.060 8.884 -2.737 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.081 8.450 -4.059 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.616 7.662 -5.577 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.863 7.673 -5.191 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.889 5.767 -5.048 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.095 3.654 -3.868 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.685 2.774 -2.311 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.157 1.670 0.180 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.830 -1.993 -0.029 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.314 0.431 1.582 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.808 -1.054 2.247 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.991 -1.189 4.373 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.228 -1.296 4.580 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.841 0.195 3.874 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.873 -3.214 2.792 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.851 -3.212 1.326 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.619 -3.361 3.007 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.101 -1.761 4.479 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.695 0.555 4.716 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.106 1.285 3.904 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.302 0.461 5.495 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.249 -0.729 3.915 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.424 0.338 2.678 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.836 -1.540 1.169 0.00 0.00 H+0 HETATM 119 H UNK 0 -10.039 -2.310 3.240 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.013 -2.936 3.086 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.812 -5.366 0.204 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.518 -4.732 -1.273 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.706 -5.149 -1.134 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.557 -1.312 -0.976 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.748 -2.479 -1.555 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.108 -2.880 -2.406 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.790 -3.673 -3.852 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.884 -2.067 -3.938 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.994 -0.169 -3.733 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.436 0.405 -5.542 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.442 -2.201 -6.189 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.191 -1.745 -4.658 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.349 -0.688 -6.156 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.494 -1.158 -7.065 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.221 -2.397 -5.845 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.281 -0.784 -5.848 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.243 0.390 -0.156 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.774 3.244 -0.862 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.627 2.879 0.539 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.298 2.281 0.537 0.00 0.00 H+0 HETATM 141 H UNK 0 3.992 1.961 2.258 0.00 0.00 H+0 HETATM 142 H UNK 0 2.284 1.507 2.176 0.00 0.00 H+0 HETATM 143 H UNK 0 4.096 1.587 -0.303 0.00 0.00 H+0 HETATM 144 H UNK 0 1.778 -0.042 0.121 0.00 0.00 H+0 HETATM 145 H UNK 0 4.860 -0.487 -0.333 0.00 0.00 H+0 HETATM 146 H UNK 0 3.465 -1.297 2.192 0.00 0.00 H+0 HETATM 147 H UNK 0 4.669 -2.231 -1.263 0.00 0.00 H+0 HETATM 148 H UNK 0 3.640 -5.009 -0.419 0.00 0.00 H+0 HETATM 149 H UNK 0 3.831 -4.430 -2.092 0.00 0.00 H+0 HETATM 150 H UNK 0 2.575 -3.669 -0.971 0.00 0.00 H+0 HETATM 151 H UNK 0 6.918 -5.575 0.038 0.00 0.00 H+0 HETATM 152 H UNK 0 5.503 -5.914 -0.967 0.00 0.00 H+0 HETATM 153 H UNK 0 5.283 -5.332 0.767 0.00 0.00 H+0 HETATM 154 H UNK 0 7.106 -1.328 -0.317 0.00 0.00 H+0 HETATM 155 H UNK 0 7.191 -1.438 -2.071 0.00 0.00 H+0 HETATM 156 H UNK 0 9.174 -2.757 -3.014 0.00 0.00 H+0 HETATM 157 H UNK 0 10.149 -3.485 -1.678 0.00 0.00 H+0 HETATM 158 H UNK 0 10.670 -1.964 -2.445 0.00 0.00 H+0 HETATM 159 H UNK 0 8.495 0.230 1.126 0.00 0.00 H+0 HETATM 160 H UNK 0 10.206 0.525 2.743 0.00 0.00 H+0 HETATM 161 H UNK 0 11.210 0.480 1.203 0.00 0.00 H+0 HETATM 162 H UNK 0 10.173 -3.327 2.607 0.00 0.00 H+0 HETATM 163 H UNK 0 10.425 -2.876 0.906 0.00 0.00 H+0 HETATM 164 H UNK 0 5.644 -1.745 2.969 0.00 0.00 H+0 HETATM 165 H UNK 0 5.850 -0.582 4.965 0.00 0.00 H+0 HETATM 166 H UNK 0 7.662 -3.013 5.013 0.00 0.00 H+0 HETATM 167 H UNK 0 5.830 -2.961 4.790 0.00 0.00 H+0 HETATM 168 H UNK 0 6.590 -2.425 6.297 0.00 0.00 H+0 HETATM 169 H UNK 0 8.788 -0.374 4.364 0.00 0.00 H+0 HETATM 170 H UNK 0 8.250 -0.588 6.052 0.00 0.00 H+0 HETATM 171 H UNK 0 7.684 0.861 5.043 0.00 0.00 H+0 HETATM 172 H UNK 0 6.918 0.882 3.012 0.00 0.00 H+0 HETATM 173 H UNK 0 4.589 4.697 0.580 0.00 0.00 H+0 HETATM 174 H UNK 0 3.579 5.507 1.806 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 91 CONECT 3 2 4 51 CONECT 4 3 5 CONECT 5 4 6 49 CONECT 6 5 7 8 CONECT 7 6 96 97 98 CONECT 8 6 9 99 CONECT 9 8 10 100 CONECT 10 9 11 49 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 101 CONECT 14 13 15 47 102 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 103 CONECT 18 17 19 22 104 CONECT 19 18 20 21 105 CONECT 20 19 106 107 108 CONECT 21 19 109 110 111 CONECT 22 18 23 24 CONECT 23 22 CONECT 24 22 25 30 CONECT 25 24 26 27 112 CONECT 26 25 113 114 115 CONECT 27 25 28 116 117 CONECT 28 27 29 30 118 CONECT 29 28 119 CONECT 30 28 31 24 120 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 121 122 123 CONECT 35 33 36 124 125 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 126 127 128 CONECT 40 38 41 44 129 CONECT 41 40 42 43 130 CONECT 42 41 131 132 133 CONECT 43 41 134 135 136 CONECT 44 40 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 14 137 CONECT 48 47 138 139 140 CONECT 49 10 50 5 CONECT 50 49 51 CONECT 51 50 52 3 CONECT 52 51 53 89 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 141 142 CONECT 57 56 58 59 143 CONECT 58 57 144 CONECT 59 57 60 87 145 CONECT 60 59 61 146 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 65 147 CONECT 64 63 148 149 150 CONECT 65 63 66 67 CONECT 66 65 151 152 153 CONECT 67 65 68 69 CONECT 68 67 CONECT 69 67 70 154 155 CONECT 70 69 71 72 CONECT 71 70 156 157 158 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 75 79 159 CONECT 75 74 76 160 161 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 162 163 CONECT 79 78 80 74 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 86 164 CONECT 83 82 84 85 165 CONECT 84 83 166 167 168 CONECT 85 83 169 170 171 CONECT 86 82 87 172 CONECT 87 86 88 59 CONECT 88 87 CONECT 89 52 90 91 CONECT 90 89 173 174 CONECT 91 89 92 2 CONECT 92 91 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 7 CONECT 97 7 CONECT 98 7 CONECT 99 8 CONECT 100 9 CONECT 101 13 CONECT 102 14 CONECT 103 17 CONECT 104 18 CONECT 105 19 CONECT 106 20 CONECT 107 20 CONECT 108 20 CONECT 109 21 CONECT 110 21 CONECT 111 21 CONECT 112 25 CONECT 113 26 CONECT 114 26 CONECT 115 26 CONECT 116 27 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 30 CONECT 121 34 CONECT 122 34 CONECT 123 34 CONECT 124 35 CONECT 125 35 CONECT 126 39 CONECT 127 39 CONECT 128 39 CONECT 129 40 CONECT 130 41 CONECT 131 42 CONECT 132 42 CONECT 133 42 CONECT 134 43 CONECT 135 43 CONECT 136 43 CONECT 137 47 CONECT 138 48 CONECT 139 48 CONECT 140 48 CONECT 141 56 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 63 CONECT 148 64 CONECT 149 64 CONECT 150 64 CONECT 151 66 CONECT 152 66 CONECT 153 66 CONECT 154 69 CONECT 155 69 CONECT 156 71 CONECT 157 71 CONECT 158 71 CONECT 159 74 CONECT 160 75 CONECT 161 75 CONECT 162 78 CONECT 163 78 CONECT 164 82 CONECT 165 83 CONECT 166 84 CONECT 167 84 CONECT 168 84 CONECT 169 85 CONECT 170 85 CONECT 171 85 CONECT 172 86 CONECT 173 90 CONECT 174 90 MASTER 0 0 0 0 0 0 0 0 174 0 360 0 END SMILES for NP0008207 (Actinomycin Y3)[H]O[C@@]([H])(C([H])([H])OC(=O)C1=C(N([H])[H])C(=O)C(=C2OC3=C(C([H])=C([H])C(C(=O)N([H])[C@]4([H])C(=O)N([H])[C@@]([H])(C(=O)N5[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]5([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@]4([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C3N=C12)C([H])([H])[H])C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0008207 (Actinomycin Y3)InChI=1S/C61H82N12O19/c1-24(2)41-57(85)72-20-32(74)19-34(72)56(84)68(12)21-37(77)70(14)30(10)52(80)67-45(55(83)64-41)36(76)23-90-60(88)39-40(62)49(79)29(9)51-46(39)63-44-33(17-16-27(7)50(44)92-51)53(81)66-43-31(11)91-61(89)47(26(5)6)71(15)38(78)22-69(13)59(87)48-35(75)18-28(8)73(48)58(86)42(25(3)4)65-54(43)82/h16-17,24-26,28,30-31,34-36,41-43,45,47-48,75-76H,18-23,62H2,1-15H3,(H,64,83)(H,65,82)(H,66,81)(H,67,80)/t28-,30-,31+,34-,35-,36-,41+,42+,43-,45-,47-,48-/m0/s1 3D Structure for NP0008207 (Actinomycin Y3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H82N12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1287.3920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1286.58192 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(6S,9S,12R,17aS)-2,5,6-trimethyl-1,4,7,10,13,16-hexaoxo-12-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-9-yl]-2-hydroxyethyl 9-{[(6S,9R,10S,13R,16S,18S,18aS)-18-hydroxy-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]carbamoyl}-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(6S,9S,12R,17aS)-12-isopropyl-2,5,6-trimethyl-1,4,7,10,13,16-hexaoxo-octahydro-3H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-9-yl]-2-hydroxyethyl 9-{[(6S,9R,10S,13R,16S,18S,18aS)-18-hydroxy-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]carbamoyl}-2-amino-4,6-dimethyl-3-oxophenoxazine-1-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]2CC(=O)CN2C1=O)[C@@H](O)COC(=O)C1=C(N)C(=O)C(C)=C2OC3=C(C)C=CC(C(=O)N[C@H]4[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]5[C@@H](O)C[C@H](C)N5C(=O)[C@H](NC4=O)C(C)C)=C3N=C12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H82N12O19/c1-24(2)41-57(85)72-20-32(74)19-34(72)56(84)68(12)21-37(77)70(14)30(10)52(80)67-45(55(83)64-41)36(76)23-90-60(88)39-40(62)49(79)29(9)51-46(39)63-44-33(17-16-27(7)50(44)92-51)53(81)66-43-31(11)91-61(89)47(26(5)6)71(15)38(78)22-69(13)59(87)48-35(75)18-28(8)73(48)58(86)42(25(3)4)65-54(43)82/h16-17,24-26,28,30-31,34-36,41-43,45,47-48,75-76H,18-23,62H2,1-15H3,(H,64,83)(H,65,82)(H,66,81)(H,67,80)/t28-,30-,31+,34-,35-,36-,41+,42+,43-,45-,47-,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HHHOVQLWSQVAOE-RXQWQQRBSA-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 | NPA015465 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 76783384 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25209873 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
