Showing NP-Card for Actinomycin Y6 (NP0015820)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:58:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actinomycin Y6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Actinomycin Y6 is found in Streptomyces. It was first documented in 2016 (PMID: 27736087). Based on a literature review very few articles have been published on (6R)-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]-6-[(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]-10,14-dimethyl-3,9-dioxo-4,12-dioxa-7,19-diazatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]Nonadeca-1(19),2(8),10,13,15,17-hexaene-17-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015820 (Actinomycin Y6)
Mrv1652307042107123D
171178 0 0 0 0 999 V2000
3.1670 7.1872 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 5.7548 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 5.3939 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 6.2777 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 5.9378 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 7.0158 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1788 8.4084 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 6.7562 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 5.4815 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 4.4042 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 3.1180 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 3.1300 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 1.7980 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 0.7128 -0.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5939 0.9116 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 0.6674 2.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9211 1.3337 1.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 0.8150 0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3300 1.7277 -0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5763 1.2277 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6316 3.1477 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2642 0.9010 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7247 2.0886 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9443 -0.1819 1.8406 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5409 -0.1336 3.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9814 1.2444 3.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6995 -1.0662 3.1111 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1571 -2.1644 2.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4070 -2.9949 3.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1688 -1.4889 1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8956 -1.4751 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9224 -0.6811 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6478 -2.1612 -1.2044 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4433 -1.7246 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7498 -3.2683 -1.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0764 -3.8759 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9273 -4.5128 0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7575 -3.9554 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6038 -4.6420 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -3.5658 -0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3117 -3.3019 -1.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6994 -4.4914 -2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 -1.9873 -2.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 -2.3702 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 -2.2528 1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9957 -1.6178 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 -0.6190 -0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1635 -0.8179 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1888 4.6439 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 3.6607 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 3.9995 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 3.1226 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 3.4794 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 4.8036 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 5.1135 -0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 2.6129 0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 1.1921 0.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7557 0.6344 0.8946 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9395 0.7828 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3128 0.9692 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6041 2.1903 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4750 0.0548 -2.3548 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5738 -1.1244 -2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8703 -0.1894 -2.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6014 1.0825 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5324 -1.4040 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4153 -1.4306 -3.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5251 -2.6388 -1.9542 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8341 -2.9294 -1.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7439 -3.7234 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1713 -2.4812 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0319 -3.1943 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6681 -1.3150 0.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8130 -0.3336 0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0743 -0.2476 2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7276 0.5926 2.8324 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3967 -1.3887 2.8894 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1932 -1.5348 2.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8961 -1.8272 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6598 -1.9003 3.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7213 -2.0722 1.5999 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6419 -3.5591 1.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4666 -3.9406 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5424 -4.3666 2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 -1.5342 2.1515 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 -0.6755 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 -1.0515 1.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6643 0.4574 -0.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2433 0.5993 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 1.7670 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 1.7126 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 7.7773 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 7.2838 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1023 7.6728 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 8.9957 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 8.5249 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6878 8.9252 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7350 7.5446 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5332 5.2864 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 1.5494 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 0.9174 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1197 2.1911 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 -0.2259 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4685 1.7437 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7829 1.9687 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3987 0.2080 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4213 1.3597 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1458 3.4981 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7218 3.3933 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1832 3.8127 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8462 -0.5210 3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5713 1.2042 4.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0823 1.8500 3.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5279 1.7797 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0011 -1.4176 4.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5356 -0.5341 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9704 -2.6847 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9838 -3.6860 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2115 -1.9984 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4403 -2.2427 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9448 -2.0057 -3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6466 -0.6510 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1766 -3.0646 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5092 -4.0573 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3643 -5.4679 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8910 -3.9068 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6026 -5.0201 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7080 -4.3630 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 -3.3076 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 -5.2664 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6151 -5.0139 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8950 -4.2148 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5095 -1.5307 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 -1.2710 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0049 -2.0665 -3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3572 -0.6572 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 0.0410 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 -1.1874 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 -1.6936 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4839 3.0269 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 1.1761 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9191 1.3383 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8349 0.7672 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1517 0.6349 -3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0231 -2.1177 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -1.0492 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -1.1486 -3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7694 1.6466 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9949 1.7395 -3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5964 0.8562 -3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8459 -2.5761 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2171 -3.5302 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1763 -4.5692 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5679 -3.0662 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2717 -4.2038 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8332 -0.7866 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7506 -0.7144 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5336 0.6769 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1120 -1.1461 3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0595 -2.2502 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8278 -1.5821 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5549 -3.9248 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7702 -4.6377 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8034 -4.4535 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9414 -3.0125 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1356 -5.3629 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4572 -4.3710 3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7625 -3.8571 3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2790 -1.8748 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 0.8141 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 -0.6134 -0.5231 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 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 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
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
81 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
57 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
54 2 1 0 0 0 0
86 58 1 0 0 0 0
51 3 1 0 0 0 0
90 52 1 0 0 0 0
49 5 1 0 0 0 0
78 73 1 0 0 0 0
47 14 1 0 0 0 0
30 24 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 6 0 0 0
17102 1 0 0 0 0
18103 1 6 0 0 0
19104 1 6 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
25111 1 1 0 0 0
26112 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
27115 1 0 0 0 0
27116 1 0 0 0 0
28117 1 6 0 0 0
29118 1 0 0 0 0
30119 1 6 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
35123 1 0 0 0 0
35124 1 0 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
40128 1 1 0 0 0
41129 1 1 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
47136 1 6 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
48139 1 0 0 0 0
56140 1 0 0 0 0
57141 1 1 0 0 0
58142 1 1 0 0 0
59143 1 0 0 0 0
62144 1 6 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
63147 1 0 0 0 0
65148 1 0 0 0 0
65149 1 0 0 0 0
65150 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
70153 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
73156 1 6 0 0 0
74157 1 0 0 0 0
74158 1 0 0 0 0
77159 1 0 0 0 0
77160 1 0 0 0 0
81161 1 6 0 0 0
82162 1 6 0 0 0
83163 1 0 0 0 0
83164 1 0 0 0 0
83165 1 0 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
88170 1 0 0 0 0
88171 1 0 0 0 0
M END
3D MOL for NP0015820 (Actinomycin Y6)
RDKit 3D
171178 0 0 0 0 0 0 0 0999 V2000
3.1670 7.1872 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 5.7548 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 5.3939 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 6.2777 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 5.9378 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 7.0158 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1788 8.4084 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 6.7562 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 5.4815 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 4.4042 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 3.1180 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 3.1300 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 1.7980 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 0.7128 -0.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5939 0.9116 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 0.6674 2.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9211 1.3337 1.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 0.8150 0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3300 1.7277 -0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5763 1.2277 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6316 3.1477 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2642 0.9010 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7247 2.0886 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9443 -0.1819 1.8406 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5409 -0.1336 3.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9814 1.2444 3.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6995 -1.0662 3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1571 -2.1644 2.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4070 -2.9949 3.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1688 -1.4889 1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8956 -1.4751 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9224 -0.6811 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6478 -2.1612 -1.2044 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4433 -1.7246 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7498 -3.2683 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0764 -3.8759 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9273 -4.5128 0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7575 -3.9554 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6038 -4.6420 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -3.5658 -0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3117 -3.3019 -1.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6994 -4.4914 -2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 -1.9873 -2.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 -2.3702 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 -2.2528 1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9957 -1.6178 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 -0.6190 -0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1635 -0.8179 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1888 4.6439 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 3.6607 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 3.9995 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 3.1226 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 3.4794 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 4.8036 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 5.1135 -0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 2.6129 0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 1.1921 0.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7557 0.6344 0.8946 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9395 0.7828 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3128 0.9692 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6041 2.1903 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4750 0.0548 -2.3548 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5738 -1.1244 -2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8703 -0.1894 -2.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6014 1.0825 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5324 -1.4040 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4153 -1.4306 -3.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5251 -2.6388 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8341 -2.9294 -1.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7439 -3.7234 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1713 -2.4812 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0319 -3.1943 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6681 -1.3150 0.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8130 -0.3336 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0743 -0.2476 2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7276 0.5926 2.8324 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3967 -1.3887 2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 -1.5348 2.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8961 -1.8272 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6598 -1.9003 3.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7213 -2.0722 1.5999 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6419 -3.5591 1.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4666 -3.9406 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5424 -4.3666 2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 -1.5342 2.1515 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 -0.6755 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 -1.0515 1.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6643 0.4574 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2433 0.5993 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 1.7670 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 1.7126 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 7.7773 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 7.2838 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1023 7.6728 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 8.9957 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 8.5249 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6878 8.9252 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7350 7.5446 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5332 5.2864 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 1.5494 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 0.9174 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1197 2.1911 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 -0.2259 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4685 1.7437 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7829 1.9687 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3987 0.2080 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4213 1.3597 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1458 3.4981 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7218 3.3933 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1832 3.8127 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8462 -0.5210 3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5713 1.2042 4.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0823 1.8500 3.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5279 1.7797 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0011 -1.4176 4.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5356 -0.5341 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9704 -2.6847 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9838 -3.6860 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2115 -1.9984 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4403 -2.2427 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9448 -2.0057 -3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6466 -0.6510 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1766 -3.0646 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5092 -4.0573 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3643 -5.4679 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8910 -3.9068 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6026 -5.0201 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7080 -4.3630 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 -3.3076 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 -5.2664 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6151 -5.0139 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8950 -4.2148 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5095 -1.5307 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 -1.2710 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0049 -2.0665 -3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3572 -0.6572 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 0.0410 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 -1.1874 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 -1.6936 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4839 3.0269 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 1.1761 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9191 1.3383 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8349 0.7672 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1517 0.6349 -3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0231 -2.1177 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -1.0492 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -1.1486 -3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7694 1.6466 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9949 1.7395 -3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5964 0.8562 -3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8459 -2.5761 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2171 -3.5302 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1763 -4.5692 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5679 -3.0662 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2717 -4.2038 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8332 -0.7866 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7506 -0.7144 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5336 0.6769 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1120 -1.1461 3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0595 -2.2502 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8278 -1.5821 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5549 -3.9248 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7702 -4.6377 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8034 -4.4535 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9414 -3.0125 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1356 -5.3629 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4572 -4.3710 3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7625 -3.8571 3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2790 -1.8748 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 0.8141 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 -0.6134 -0.5231 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 2 0
53 54 1 0
54 55 2 0
53 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
82 83 1 0
82 84 1 0
81 85 1 0
85 86 1 0
86 87 2 0
57 88 1 0
88 89 1 0
89 90 1 0
90 91 2 0
54 2 1 0
86 58 1 0
51 3 1 0
90 52 1 0
49 5 1 0
78 73 1 0
47 14 1 0
30 24 1 0
1 92 1 0
1 93 1 0
1 94 1 0
7 95 1 0
7 96 1 0
7 97 1 0
8 98 1 0
9 99 1 0
13100 1 0
14101 1 6
17102 1 0
18103 1 6
19104 1 6
20105 1 0
20106 1 0
20107 1 0
21108 1 0
21109 1 0
21110 1 0
25111 1 1
26112 1 0
26113 1 0
26114 1 0
27115 1 0
27116 1 0
28117 1 6
29118 1 0
30119 1 6
34120 1 0
34121 1 0
34122 1 0
35123 1 0
35124 1 0
39125 1 0
39126 1 0
39127 1 0
40128 1 1
41129 1 1
42130 1 0
42131 1 0
42132 1 0
43133 1 0
43134 1 0
43135 1 0
47136 1 6
48137 1 0
48138 1 0
48139 1 0
56140 1 0
57141 1 1
58142 1 1
59143 1 0
62144 1 6
63145 1 0
63146 1 0
63147 1 0
65148 1 0
65149 1 0
65150 1 0
68151 1 0
68152 1 0
70153 1 0
70154 1 0
70155 1 0
73156 1 6
74157 1 0
74158 1 0
77159 1 0
77160 1 0
81161 1 6
82162 1 6
83163 1 0
83164 1 0
83165 1 0
84166 1 0
84167 1 0
84168 1 0
85169 1 0
88170 1 0
88171 1 0
M END
3D SDF for NP0015820 (Actinomycin Y6)
Mrv1652307042107123D
171178 0 0 0 0 999 V2000
3.1670 7.1872 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 5.7548 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 5.3939 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 6.2777 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 5.9378 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 7.0158 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1788 8.4084 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 6.7562 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 5.4815 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 4.4042 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 3.1180 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 3.1300 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 1.7980 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 0.7128 -0.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5939 0.9116 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 0.6674 2.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9211 1.3337 1.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 0.8150 0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3300 1.7277 -0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5763 1.2277 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6316 3.1477 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2642 0.9010 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7247 2.0886 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9443 -0.1819 1.8406 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5409 -0.1336 3.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9814 1.2444 3.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6995 -1.0662 3.1111 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1571 -2.1644 2.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4070 -2.9949 3.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1688 -1.4889 1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8956 -1.4751 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9224 -0.6811 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6478 -2.1612 -1.2044 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4433 -1.7246 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7498 -3.2683 -1.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0764 -3.8759 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9273 -4.5128 0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7575 -3.9554 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6038 -4.6420 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -3.5658 -0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3117 -3.3019 -1.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6994 -4.4914 -2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 -1.9873 -2.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 -2.3702 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 -2.2528 1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9957 -1.6178 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 -0.6190 -0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1635 -0.8179 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1888 4.6439 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 3.6607 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 3.9995 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 3.1226 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 3.4794 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 4.8036 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 5.1135 -0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 2.6129 0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 1.1921 0.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7557 0.6344 0.8946 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9395 0.7828 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3128 0.9692 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6041 2.1903 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4750 0.0548 -2.3548 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5738 -1.1244 -2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8703 -0.1894 -2.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6014 1.0825 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5324 -1.4040 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4153 -1.4306 -3.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5251 -2.6388 -1.9542 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8341 -2.9294 -1.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7439 -3.7234 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1713 -2.4812 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0319 -3.1943 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6681 -1.3150 0.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8130 -0.3336 0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0743 -0.2476 2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7276 0.5926 2.8324 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3967 -1.3887 2.8894 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1932 -1.5348 2.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8961 -1.8272 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6598 -1.9003 3.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7213 -2.0722 1.5999 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6419 -3.5591 1.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4666 -3.9406 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5424 -4.3666 2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 -1.5342 2.1515 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 -0.6755 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 -1.0515 1.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6643 0.4574 -0.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2433 0.5993 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 1.7670 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 1.7126 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 7.7773 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 7.2838 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1023 7.6728 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 8.9957 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 8.5249 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6878 8.9252 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7350 7.5446 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5332 5.2864 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 1.5494 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 0.9174 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1197 2.1911 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 -0.2259 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4685 1.7437 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7829 1.9687 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3987 0.2080 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4213 1.3597 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1458 3.4981 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7218 3.3933 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1832 3.8127 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8462 -0.5210 3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5713 1.2042 4.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0823 1.8500 3.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5279 1.7797 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0011 -1.4176 4.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5356 -0.5341 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9704 -2.6847 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9838 -3.6860 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2115 -1.9984 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4403 -2.2427 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9448 -2.0057 -3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6466 -0.6510 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1766 -3.0646 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5092 -4.0573 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3643 -5.4679 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8910 -3.9068 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6026 -5.0201 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7080 -4.3630 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 -3.3076 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 -5.2664 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6151 -5.0139 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8950 -4.2148 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5095 -1.5307 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 -1.2710 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0049 -2.0665 -3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3572 -0.6572 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 0.0410 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 -1.1874 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 -1.6936 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4839 3.0269 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 1.1761 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9191 1.3383 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8349 0.7672 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1517 0.6349 -3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0231 -2.1177 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -1.0492 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -1.1486 -3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7694 1.6466 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9949 1.7395 -3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5964 0.8562 -3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8459 -2.5761 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2171 -3.5302 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1763 -4.5692 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5679 -3.0662 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2717 -4.2038 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8332 -0.7866 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7506 -0.7144 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5336 0.6769 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1120 -1.1461 3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0595 -2.2502 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8278 -1.5821 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5549 -3.9248 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7702 -4.6377 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8034 -4.4535 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9414 -3.0125 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1356 -5.3629 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4572 -4.3710 3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7625 -3.8571 3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2790 -1.8748 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 0.8141 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 -0.6134 -0.5231 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 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 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
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
81 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
57 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
54 2 1 0 0 0 0
86 58 1 0 0 0 0
51 3 1 0 0 0 0
90 52 1 0 0 0 0
49 5 1 0 0 0 0
78 73 1 0 0 0 0
47 14 1 0 0 0 0
30 24 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 6 0 0 0
17102 1 0 0 0 0
18103 1 6 0 0 0
19104 1 6 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
25111 1 1 0 0 0
26112 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
27115 1 0 0 0 0
27116 1 0 0 0 0
28117 1 6 0 0 0
29118 1 0 0 0 0
30119 1 6 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
35123 1 0 0 0 0
35124 1 0 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
40128 1 1 0 0 0
41129 1 1 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
47136 1 6 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
48139 1 0 0 0 0
56140 1 0 0 0 0
57141 1 1 0 0 0
58142 1 1 0 0 0
59143 1 0 0 0 0
62144 1 6 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
63147 1 0 0 0 0
65148 1 0 0 0 0
65149 1 0 0 0 0
65150 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
70153 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
73156 1 6 0 0 0
74157 1 0 0 0 0
74158 1 0 0 0 0
77159 1 0 0 0 0
77160 1 0 0 0 0
81161 1 6 0 0 0
82162 1 6 0 0 0
83163 1 0 0 0 0
83164 1 0 0 0 0
83165 1 0 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
88170 1 0 0 0 0
88171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015820
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(N2C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C3=C4N=C5C(OC4=C(C([H])=C3[H])C([H])([H])[H])=C(C(=O)C3=C5C(=O)OC([H])([H])[C@]([H])(N3[H])[C@]3([H])N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]4([H])N(C(=O)[C@]([H])(N([H])C3=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)C4([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H80N12O18/c1-24(2)40-57(84)72-20-32(74)19-35(72)56(83)68(12)21-37(76)70(14)30(10)52(79)67-44(55(82)64-40)34-23-89-60(87)39-45(62-34)49(78)29(9)51-46(39)63-43-33(17-16-27(7)50(43)91-51)53(80)66-42-31(11)90-61(88)47(26(5)6)71(15)38(77)22-69(13)59(86)48-36(75)18-28(8)73(48)58(85)41(25(3)4)65-54(42)81/h16-17,24-26,28,30-31,34-36,40-42,44,47-48,62,75H,18-23H2,1-15H3,(H,64,82)(H,65,81)(H,66,80)(H,67,79)/t28-,30-,31+,34-,35-,36-,40+,41+,42-,44-,47-,48-/m0/s1
> <INCHI_KEY>
KLFMLKUJSQSQEM-SDCBHFABSA-N
> <FORMULA>
C61H80N12O18
> <MOLECULAR_WEIGHT>
1269.377
> <EXACT_MASS>
1268.571353784
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
132.31286201425365
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6R)-N-[(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]-6-[(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]-10,14-dimethyl-3,9-dioxo-4,12-dioxa-7,19-diazatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-1(19),2(8),10,13,15,17-hexaene-17-carboxamide
> <ALOGPS_LOGP>
1.81
> <JCHEM_LOGP>
-2.2377663106666654
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.679524009093704
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.169645468606323
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1033329939715406
> <JCHEM_POLAR_SURFACE_AREA>
378.84999999999997
> <JCHEM_REFRACTIVITY>
321.2047
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(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]-N-[(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]-10,14-dimethyl-3,9-dioxo-4,12-dioxa-7,19-diazatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-1(19),2(8),10,13,15,17-hexaene-17-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015820 (Actinomycin Y6)
RDKit 3D
171178 0 0 0 0 0 0 0 0999 V2000
3.1670 7.1872 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 5.7548 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 5.3939 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 6.2777 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 5.9378 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 7.0158 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1788 8.4084 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 6.7562 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 5.4815 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 4.4042 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 3.1180 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 3.1300 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 1.7980 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 0.7128 -0.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5939 0.9116 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 0.6674 2.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9211 1.3337 1.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 0.8150 0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3300 1.7277 -0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5763 1.2277 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6316 3.1477 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2642 0.9010 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7247 2.0886 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9443 -0.1819 1.8406 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5409 -0.1336 3.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9814 1.2444 3.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6995 -1.0662 3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1571 -2.1644 2.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4070 -2.9949 3.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1688 -1.4889 1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8956 -1.4751 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9224 -0.6811 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6478 -2.1612 -1.2044 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4433 -1.7246 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7498 -3.2683 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0764 -3.8759 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9273 -4.5128 0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7575 -3.9554 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6038 -4.6420 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -3.5658 -0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3117 -3.3019 -1.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6994 -4.4914 -2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 -1.9873 -2.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 -2.3702 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 -2.2528 1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9957 -1.6178 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 -0.6190 -0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1635 -0.8179 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1888 4.6439 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 3.6607 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 3.9995 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 3.1226 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 3.4794 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 4.8036 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 5.1135 -0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 2.6129 0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 1.1921 0.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7557 0.6344 0.8946 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9395 0.7828 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3128 0.9692 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6041 2.1903 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4750 0.0548 -2.3548 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5738 -1.1244 -2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8703 -0.1894 -2.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6014 1.0825 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5324 -1.4040 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4153 -1.4306 -3.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5251 -2.6388 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8341 -2.9294 -1.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7439 -3.7234 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1713 -2.4812 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0319 -3.1943 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6681 -1.3150 0.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8130 -0.3336 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0743 -0.2476 2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7276 0.5926 2.8324 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3967 -1.3887 2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 -1.5348 2.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8961 -1.8272 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6598 -1.9003 3.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7213 -2.0722 1.5999 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6419 -3.5591 1.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4666 -3.9406 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5424 -4.3666 2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 -1.5342 2.1515 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 -0.6755 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9191 1.3383 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0015820 (Actinomycin Y6)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 3.167 7.187 -0.473 0.00 0.00 C+0 HETATM 2 C UNK 0 2.796 5.755 -0.338 0.00 0.00 C+0 HETATM 3 C UNK 0 1.451 5.394 -0.371 0.00 0.00 C+0 HETATM 4 O UNK 0 0.517 6.278 -0.537 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.766 5.938 -0.571 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.646 7.016 -0.758 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.179 8.408 -0.913 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.979 6.756 -0.807 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.447 5.481 -0.679 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.538 4.404 -0.491 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.108 3.118 -0.379 0.00 0.00 C+0 HETATM 12 O UNK 0 -4.428 3.130 -0.495 0.00 0.00 O+0 HETATM 13 N UNK 0 -2.690 1.798 -0.175 0.00 0.00 N+0 HETATM 14 C UNK 0 -3.728 0.713 -0.129 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.594 0.912 1.081 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.042 0.667 2.200 0.00 0.00 O+0 HETATM 17 N UNK 0 -5.921 1.334 1.085 0.00 0.00 N+0 HETATM 18 C UNK 0 -7.064 0.815 0.376 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.330 1.728 -0.821 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.576 1.228 -1.573 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.632 3.148 -0.425 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.264 0.901 1.221 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.725 2.089 1.401 0.00 0.00 O+0 HETATM 24 N UNK 0 -8.944 -0.182 1.841 0.00 0.00 N+0 HETATM 25 C UNK 0 -9.541 -0.134 3.187 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.981 1.244 3.579 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.700 -1.066 3.111 0.00 0.00 C+0 HETATM 28 C UNK 0 -10.157 -2.164 2.239 0.00 0.00 C+0 HETATM 29 O UNK 0 -9.407 -2.995 3.058 0.00 0.00 O+0 HETATM 30 C UNK 0 -9.169 -1.489 1.265 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.896 -1.475 -0.028 0.00 0.00 C+0 HETATM 32 O UNK 0 -10.922 -0.681 -0.004 0.00 0.00 O+0 HETATM 33 N UNK 0 -9.648 -2.161 -1.204 0.00 0.00 N+0 HETATM 34 C UNK 0 -10.443 -1.725 -2.392 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.750 -3.268 -1.469 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.076 -3.876 -0.351 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.927 -4.513 0.431 0.00 0.00 O+0 HETATM 38 N UNK 0 -6.758 -3.955 0.099 0.00 0.00 N+0 HETATM 39 C UNK 0 -6.604 -4.642 1.456 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.499 -3.566 -0.432 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.312 -3.302 -1.868 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.699 -4.491 -2.694 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.675 -1.987 -2.419 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.933 -2.370 0.376 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.477 -2.253 1.495 0.00 0.00 O+0 HETATM 46 O UNK 0 -3.996 -1.618 -0.118 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.099 -0.619 -0.128 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.163 -0.818 1.088 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.189 4.644 -0.437 0.00 0.00 C+0 HETATM 50 N UNK 0 -0.248 3.661 -0.257 0.00 0.00 N+0 HETATM 51 C UNK 0 1.059 3.999 -0.222 0.00 0.00 C+0 HETATM 52 C UNK 0 2.105 3.123 -0.052 0.00 0.00 C+0 HETATM 53 C UNK 0 3.440 3.479 -0.020 0.00 0.00 C+0 HETATM 54 C UNK 0 3.779 4.804 -0.166 0.00 0.00 C+0 HETATM 55 O UNK 0 4.992 5.114 -0.133 0.00 0.00 O+0 HETATM 56 N UNK 0 4.569 2.613 0.167 0.00 0.00 N+0 HETATM 57 C UNK 0 4.470 1.192 0.405 0.00 0.00 C+0 HETATM 58 C UNK 0 5.756 0.634 0.895 0.00 0.00 C+0 HETATM 59 N UNK 0 6.939 0.783 0.129 0.00 0.00 N+0 HETATM 60 C UNK 0 7.313 0.969 -1.183 0.00 0.00 C+0 HETATM 61 O UNK 0 7.604 2.190 -1.533 0.00 0.00 O+0 HETATM 62 C UNK 0 7.475 0.055 -2.355 0.00 0.00 C+0 HETATM 63 C UNK 0 6.574 -1.124 -2.365 0.00 0.00 C+0 HETATM 64 N UNK 0 8.870 -0.189 -2.656 0.00 0.00 N+0 HETATM 65 C UNK 0 9.601 1.083 -2.955 0.00 0.00 C+0 HETATM 66 C UNK 0 9.532 -1.404 -2.699 0.00 0.00 C+0 HETATM 67 O UNK 0 10.415 -1.431 -3.701 0.00 0.00 O+0 HETATM 68 C UNK 0 9.525 -2.639 -1.954 0.00 0.00 C+0 HETATM 69 N UNK 0 10.834 -2.929 -1.303 0.00 0.00 N+0 HETATM 70 C UNK 0 11.744 -3.723 -2.115 0.00 0.00 C+0 HETATM 71 C UNK 0 11.171 -2.481 -0.004 0.00 0.00 C+0 HETATM 72 O UNK 0 12.032 -3.194 0.632 0.00 0.00 O+0 HETATM 73 C UNK 0 10.668 -1.315 0.704 0.00 0.00 C+0 HETATM 74 C UNK 0 11.813 -0.334 0.801 0.00 0.00 C+0 HETATM 75 C UNK 0 12.074 -0.248 2.235 0.00 0.00 C+0 HETATM 76 O UNK 0 12.728 0.593 2.832 0.00 0.00 O+0 HETATM 77 C UNK 0 11.397 -1.389 2.889 0.00 0.00 C+0 HETATM 78 N UNK 0 10.193 -1.535 2.045 0.00 0.00 N+0 HETATM 79 C UNK 0 8.896 -1.827 2.466 0.00 0.00 C+0 HETATM 80 O UNK 0 8.660 -1.900 3.723 0.00 0.00 O+0 HETATM 81 C UNK 0 7.721 -2.072 1.600 0.00 0.00 C+0 HETATM 82 C UNK 0 7.642 -3.559 1.376 0.00 0.00 C+0 HETATM 83 C UNK 0 6.467 -3.941 0.492 0.00 0.00 C+0 HETATM 84 C UNK 0 7.542 -4.367 2.636 0.00 0.00 C+0 HETATM 85 N UNK 0 6.491 -1.534 2.151 0.00 0.00 N+0 HETATM 86 C UNK 0 5.573 -0.676 1.592 0.00 0.00 C+0 HETATM 87 O UNK 0 4.336 -1.052 1.674 0.00 0.00 O+0 HETATM 88 C UNK 0 3.664 0.457 -0.585 0.00 0.00 C+0 HETATM 89 O UNK 0 2.243 0.599 -0.292 0.00 0.00 O+0 HETATM 90 C UNK 0 1.581 1.767 0.131 0.00 0.00 C+0 HETATM 91 O UNK 0 0.480 1.713 0.706 0.00 0.00 O+0 HETATM 92 H UNK 0 2.496 7.777 -1.097 0.00 0.00 H+0 HETATM 93 H UNK 0 4.234 7.284 -0.753 0.00 0.00 H+0 HETATM 94 H UNK 0 3.102 7.673 0.548 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.539 8.996 -0.011 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.085 8.525 -0.951 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.688 8.925 -1.772 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.735 7.545 -0.952 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.533 5.286 -0.715 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.715 1.549 -0.075 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.339 0.917 -1.034 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.120 2.191 1.717 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.891 -0.226 0.039 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.468 1.744 -1.530 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.783 1.969 -2.374 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.399 0.208 -1.891 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.421 1.360 -0.853 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.146 3.498 0.492 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.722 3.393 -0.496 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.183 3.813 -1.236 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.846 -0.521 3.938 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.571 1.204 4.524 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.082 1.850 3.799 0.00 0.00 H+0 HETATM 114 H UNK 0 -10.528 1.780 2.776 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.001 -1.418 4.113 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.536 -0.534 2.596 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.970 -2.685 1.708 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.984 -3.686 3.505 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.211 -1.998 1.255 0.00 0.00 H+0 HETATM 120 H UNK 0 -11.440 -2.243 -2.304 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.945 -2.006 -3.320 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.647 -0.651 -2.265 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.177 -3.065 -2.392 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.509 -4.057 -1.926 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.364 -5.468 1.498 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.891 -3.907 2.215 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.603 -5.020 1.583 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.708 -4.363 -0.180 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.124 -3.308 -2.029 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.900 -5.266 -2.684 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.615 -5.014 -2.316 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.895 -4.215 -3.761 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.510 -1.531 -1.851 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.810 -1.271 -2.462 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.005 -2.067 -3.486 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.357 -0.657 -0.986 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.521 0.041 1.256 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.723 -1.187 1.971 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.502 -1.694 0.815 0.00 0.00 H+0 HETATM 140 H UNK 0 5.484 3.027 0.127 0.00 0.00 H+0 HETATM 141 H UNK 0 3.764 1.176 1.347 0.00 0.00 H+0 HETATM 142 H UNK 0 5.919 1.338 1.836 0.00 0.00 H+0 HETATM 143 H UNK 0 7.835 0.767 0.796 0.00 0.00 H+0 HETATM 144 H UNK 0 7.152 0.635 -3.309 0.00 0.00 H+0 HETATM 145 H UNK 0 7.023 -2.118 -2.318 0.00 0.00 H+0 HETATM 146 H UNK 0 5.955 -1.049 -1.420 0.00 0.00 H+0 HETATM 147 H UNK 0 5.856 -1.149 -3.227 0.00 0.00 H+0 HETATM 148 H UNK 0 9.769 1.647 -2.018 0.00 0.00 H+0 HETATM 149 H UNK 0 8.995 1.740 -3.591 0.00 0.00 H+0 HETATM 150 H UNK 0 10.596 0.856 -3.345 0.00 0.00 H+0 HETATM 151 H UNK 0 8.846 -2.576 -1.081 0.00 0.00 H+0 HETATM 152 H UNK 0 9.217 -3.530 -2.547 0.00 0.00 H+0 HETATM 153 H UNK 0 12.176 -4.569 -1.500 0.00 0.00 H+0 HETATM 154 H UNK 0 12.568 -3.066 -2.503 0.00 0.00 H+0 HETATM 155 H UNK 0 11.272 -4.204 -2.966 0.00 0.00 H+0 HETATM 156 H UNK 0 9.833 -0.787 0.170 0.00 0.00 H+0 HETATM 157 H UNK 0 12.751 -0.714 0.309 0.00 0.00 H+0 HETATM 158 H UNK 0 11.534 0.677 0.444 0.00 0.00 H+0 HETATM 159 H UNK 0 11.112 -1.146 3.949 0.00 0.00 H+0 HETATM 160 H UNK 0 12.059 -2.250 2.814 0.00 0.00 H+0 HETATM 161 H UNK 0 7.828 -1.582 0.620 0.00 0.00 H+0 HETATM 162 H UNK 0 8.555 -3.925 0.855 0.00 0.00 H+0 HETATM 163 H UNK 0 5.770 -4.638 0.988 0.00 0.00 H+0 HETATM 164 H UNK 0 6.803 -4.454 -0.443 0.00 0.00 H+0 HETATM 165 H UNK 0 5.941 -3.013 0.147 0.00 0.00 H+0 HETATM 166 H UNK 0 7.136 -5.363 2.421 0.00 0.00 H+0 HETATM 167 H UNK 0 8.457 -4.371 3.244 0.00 0.00 H+0 HETATM 168 H UNK 0 6.763 -3.857 3.276 0.00 0.00 H+0 HETATM 169 H UNK 0 6.279 -1.875 3.147 0.00 0.00 H+0 HETATM 170 H UNK 0 3.799 0.814 -1.637 0.00 0.00 H+0 HETATM 171 H UNK 0 3.828 -0.613 -0.523 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 54 CONECT 3 2 4 51 CONECT 4 3 5 CONECT 5 4 6 49 CONECT 6 5 7 8 CONECT 7 6 95 96 97 CONECT 8 6 9 98 CONECT 9 8 10 99 CONECT 10 9 11 49 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 100 CONECT 14 13 15 47 101 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 102 CONECT 18 17 19 22 103 CONECT 19 18 20 21 104 CONECT 20 19 105 106 107 CONECT 21 19 108 109 110 CONECT 22 18 23 24 CONECT 23 22 CONECT 24 22 25 30 CONECT 25 24 26 27 111 CONECT 26 25 112 113 114 CONECT 27 25 28 115 116 CONECT 28 27 29 30 117 CONECT 29 28 118 CONECT 30 28 31 24 119 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 120 121 122 CONECT 35 33 36 123 124 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 125 126 127 CONECT 40 38 41 44 128 CONECT 41 40 42 43 129 CONECT 42 41 130 131 132 CONECT 43 41 133 134 135 CONECT 44 40 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 14 136 CONECT 48 47 137 138 139 CONECT 49 10 50 5 CONECT 50 49 51 CONECT 51 50 52 3 CONECT 52 51 53 90 CONECT 53 52 54 56 CONECT 54 53 55 2 CONECT 55 54 CONECT 56 53 57 140 CONECT 57 56 58 88 141 CONECT 58 57 59 86 142 CONECT 59 58 60 143 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 64 144 CONECT 63 62 145 146 147 CONECT 64 62 65 66 CONECT 65 64 148 149 150 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 69 151 152 CONECT 69 68 70 71 CONECT 70 69 153 154 155 CONECT 71 69 72 73 CONECT 72 71 CONECT 73 71 74 78 156 CONECT 74 73 75 157 158 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 159 160 CONECT 78 77 79 73 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 85 161 CONECT 82 81 83 84 162 CONECT 83 82 163 164 165 CONECT 84 82 166 167 168 CONECT 85 81 86 169 CONECT 86 85 87 58 CONECT 87 86 CONECT 88 57 89 170 171 CONECT 89 88 90 CONECT 90 89 91 52 CONECT 91 90 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 7 CONECT 96 7 CONECT 97 7 CONECT 98 8 CONECT 99 9 CONECT 100 13 CONECT 101 14 CONECT 102 17 CONECT 103 18 CONECT 104 19 CONECT 105 20 CONECT 106 20 CONECT 107 20 CONECT 108 21 CONECT 109 21 CONECT 110 21 CONECT 111 25 CONECT 112 26 CONECT 113 26 CONECT 114 26 CONECT 115 27 CONECT 116 27 CONECT 117 28 CONECT 118 29 CONECT 119 30 CONECT 120 34 CONECT 121 34 CONECT 122 34 CONECT 123 35 CONECT 124 35 CONECT 125 39 CONECT 126 39 CONECT 127 39 CONECT 128 40 CONECT 129 41 CONECT 130 42 CONECT 131 42 CONECT 132 42 CONECT 133 43 CONECT 134 43 CONECT 135 43 CONECT 136 47 CONECT 137 48 CONECT 138 48 CONECT 139 48 CONECT 140 56 CONECT 141 57 CONECT 142 58 CONECT 143 59 CONECT 144 62 CONECT 145 63 CONECT 146 63 CONECT 147 63 CONECT 148 65 CONECT 149 65 CONECT 150 65 CONECT 151 68 CONECT 152 68 CONECT 153 70 CONECT 154 70 CONECT 155 70 CONECT 156 73 CONECT 157 74 CONECT 158 74 CONECT 159 77 CONECT 160 77 CONECT 161 81 CONECT 162 82 CONECT 163 83 CONECT 164 83 CONECT 165 83 CONECT 166 84 CONECT 167 84 CONECT 168 84 CONECT 169 85 CONECT 170 88 CONECT 171 88 MASTER 0 0 0 0 0 0 0 0 171 0 356 0 END SMILES for NP0015820 (Actinomycin Y6)[H]O[C@@]1([H])C([H])([H])[C@@]([H])(N2C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C3=C4N=C5C(OC4=C(C([H])=C3[H])C([H])([H])[H])=C(C(=O)C3=C5C(=O)OC([H])([H])[C@]([H])(N3[H])[C@]3([H])N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]4([H])N(C(=O)[C@]([H])(N([H])C3=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)C4([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0015820 (Actinomycin Y6)InChI=1S/C61H80N12O18/c1-24(2)40-57(84)72-20-32(74)19-35(72)56(83)68(12)21-37(76)70(14)30(10)52(79)67-44(55(82)64-40)34-23-89-60(87)39-45(62-34)49(78)29(9)51-46(39)63-43-33(17-16-27(7)50(43)91-51)53(80)66-42-31(11)90-61(88)47(26(5)6)71(15)38(77)22-69(13)59(86)48-36(75)18-28(8)73(48)58(85)41(25(3)4)65-54(42)81/h16-17,24-26,28,30-31,34-36,40-42,44,47-48,62,75H,18-23H2,1-15H3,(H,64,82)(H,65,81)(H,66,80)(H,67,79)/t28-,30-,31+,34-,35-,36-,40+,41+,42-,44-,47-,48-/m0/s1 3D Structure for NP0015820 (Actinomycin Y6) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H80N12O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1269.3770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1268.57135 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6R)-N-[(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]-6-[(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]-10,14-dimethyl-3,9-dioxo-4,12-dioxa-7,19-diazatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-1(19),2(8),10,13,15,17-hexaene-17-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6R)-6-[(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]-N-[(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]-10,14-dimethyl-3,9-dioxo-4,12-dioxa-7,19-diazatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-1(19),2(8),10,13,15,17-hexaene-17-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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]1COC(=O)C2=C(N1)C(=O)C(C)=C1OC3=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=C21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H80N12O18/c1-24(2)40-57(84)72-20-32(74)19-35(72)56(83)68(12)21-37(76)70(14)30(10)52(79)67-44(55(82)64-40)34-23-89-60(87)39-45(62-34)49(78)29(9)51-46(39)63-43-33(17-16-27(7)50(43)91-51)53(80)66-42-31(11)90-61(88)47(26(5)6)71(15)38(77)22-69(13)59(86)48-36(75)18-28(8)73(48)58(85)41(25(3)4)65-54(42)81/h16-17,24-26,28,30-31,34-36,40-42,44,47-48,62,75H,18-23H2,1-15H3,(H,64,82)(H,65,81)(H,66,80)(H,67,79)/t28-,30-,31+,34-,35-,36-,40+,41+,42-,44-,47-,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KLFMLKUJSQSQEM-SDCBHFABSA-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 | NPA022070 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 76791867 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 137646860 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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