Showing NP-Card for Actinomycin monolactone (NP0021353)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:36:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021353 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actinomycin monolactone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Actinomycin monolactone is found in Actinoplanes missouriensis. It was first documented in 1973 (PMID: 4131509). Based on a literature review very few articles have been published on (2S)-2-(2-{1-[(2R)-1-[(2R)-2-{[(2R,3S)-2-{[(9-{[(6S,9S,10R,13R,18aR)-11-hydroxy-2,5,9-trimethyl-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]-C-hydroxycarbonimidoyl}-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazin-1-yl)(hydroxy)methylidene]amino}-1,3-dihydroxybutylidene]amino}-3-methylbutanoyl]pyrrolidin-2-yl]-N-methylformamido}-N-methylacetamido)-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021353 (Actinomycin monolactone)
Mrv1652307042107593D
179184 0 0 0 0 999 V2000
-0.0617 -1.9968 5.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -2.1377 4.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 -1.0173 3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 0.1450 4.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 1.1384 3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 2.3610 3.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 2.6032 5.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 3.4413 3.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 3.3042 1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5990 2.0821 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 1.8003 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 2.5089 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 0.7184 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 -0.0129 -0.6078 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4486 -0.1121 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -0.6037 -2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 0.2302 -2.9073 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9078 0.0714 -3.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6376 1.4271 -3.1211 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0831 2.1158 -4.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5233 2.2440 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6890 -0.9139 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1888 -1.1747 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8662 -1.6194 -2.5886 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1215 -2.9955 -3.0357 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9641 -2.7802 -4.2742 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5870 -1.3984 -3.9481 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2540 -1.2704 -2.4722 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8229 -0.1565 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5501 0.5669 -2.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8340 0.4268 -0.5697 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1620 1.8679 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6245 -0.2041 0.7078 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5343 -1.0860 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6675 -2.2617 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3554 -0.9793 1.7060 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0080 -2.2065 2.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3573 0.0395 1.7867 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5498 1.1648 2.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7941 0.8261 4.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2588 2.3886 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9801 -0.5505 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4589 -0.1365 3.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 -1.3803 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4141 -1.3269 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5671 -2.4565 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 1.0272 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -0.1566 1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -1.1990 2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 -2.4787 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -2.4186 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 -3.3154 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 -1.3398 -0.4957 N 0 0 1 0 0 0 0 0 0 0 0 0
0.6173 -0.1607 -1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0117 -0.1602 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -1.1000 0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 0.6490 -0.8678 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 0.3640 -0.1869 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4684 0.6111 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 1.5545 -1.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7204 -0.1201 -1.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1207 -1.2612 -0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7732 -2.2237 -1.3537 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1325 -1.4444 -2.5628 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7751 0.0133 -2.1499 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9885 0.7462 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7393 0.7721 -3.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5956 1.4589 -0.9431 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9359 1.5272 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7716 2.2319 -1.1387 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0768 1.6432 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0823 2.5221 -1.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5691 0.3866 -0.6583 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7181 -0.7162 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0040 0.1170 -0.7439 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2723 -1.0172 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4189 -1.4649 -1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2380 -1.6561 -2.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7231 0.0826 0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2280 -0.9072 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8655 1.4537 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 1.2600 1.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5803 1.1142 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 2.7163 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 -0.6089 -2.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5971 0.4287 -3.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3585 -0.9045 -3.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -3.5184 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -4.8136 1.7511 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -3.3443 3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 -4.3697 4.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0490 -1.5146 6.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -2.9959 6.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 -1.3564 6.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 1.6666 5.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4655 3.2516 5.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2725 3.1687 5.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 4.3822 3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 4.1223 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 0.2342 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2247 0.6014 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 0.8388 -3.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0589 -0.2437 -4.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7092 1.2389 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 2.5539 -4.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7615 2.8753 -4.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9806 1.3285 -5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6224 3.3460 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3202 2.0750 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 2.1294 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2949 -3.6639 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7914 -3.4708 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2709 -2.6977 -5.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6959 -3.5548 -4.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6221 -1.2926 -4.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9091 -0.6800 -4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7902 -2.1948 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2602 1.9924 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7284 2.3599 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7969 2.4223 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6079 0.6051 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5873 -0.8346 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 -2.6195 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7709 -2.9540 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6799 -1.8214 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3313 0.5685 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4350 1.6486 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9722 0.3463 4.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0026 1.7757 4.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6792 0.1279 4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8789 2.7007 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3527 2.2183 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0807 3.2120 2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 -1.5290 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -2.1003 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -3.1782 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -3.0927 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 -1.4129 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 0.7068 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 1.4545 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -0.6555 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2475 -1.8141 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8100 -1.0440 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7192 -2.6305 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1217 -3.0706 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2401 -1.4546 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6436 -1.7465 -3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2779 0.3849 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2008 0.6928 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2309 2.5101 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8177 1.5840 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7564 3.1489 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7436 2.7528 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0839 -0.5956 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0356 -0.9664 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2712 -1.7016 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4965 1.0466 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2807 -2.6607 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7959 -0.1970 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1156 -1.0857 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9742 -1.8806 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4452 -0.4650 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3086 2.1761 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9339 1.8352 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6495 1.3560 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 1.0352 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 1.0598 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 0.1507 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2894 1.9578 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 3.2304 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 3.2182 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 2.8962 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 -1.5462 -2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 0.2789 -4.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6805 0.2050 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 1.4479 -3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 -0.0521 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -5.3747 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 -5.1117 1.5685 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
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
10 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 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
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
58 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
54 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
50 88 2 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 2 0 0 0 0
90 2 1 0 0 0 0
49 3 1 0 0 0 0
65 61 1 0 0 0 0
47 5 1 0 0 0 0
45 14 1 0 0 0 0
28 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 1 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 0 0 0 0
25112 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 1 0 0 0
32118 1 0 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 6 0 0 0
39127 1 1 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
45134 1 1 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
53138 1 0 0 0 0
54139 1 6 0 0 0
57140 1 0 0 0 0
58141 1 1 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
64146 1 0 0 0 0
64147 1 0 0 0 0
65148 1 6 0 0 0
69149 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
74154 1 0 0 0 0
74155 1 0 0 0 0
74156 1 0 0 0 0
75157 1 6 0 0 0
78158 1 0 0 0 0
79159 1 6 0 0 0
80160 1 0 0 0 0
80161 1 0 0 0 0
80162 1 0 0 0 0
81163 1 0 0 0 0
81164 1 0 0 0 0
81165 1 0 0 0 0
82166 1 1 0 0 0
83167 1 0 0 0 0
83168 1 0 0 0 0
83169 1 0 0 0 0
84170 1 0 0 0 0
84171 1 0 0 0 0
84172 1 0 0 0 0
85173 1 1 0 0 0
86174 1 0 0 0 0
86175 1 0 0 0 0
86176 1 0 0 0 0
87177 1 0 0 0 0
89178 1 0 0 0 0
89179 1 0 0 0 0
M END
3D MOL for NP0021353 (Actinomycin monolactone)
RDKit 3D
179184 0 0 0 0 0 0 0 0999 V2000
-0.0617 -1.9968 5.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -2.1377 4.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 -1.0173 3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 0.1450 4.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 1.1384 3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 2.3610 3.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 2.6032 5.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 3.4413 3.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 3.3042 1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5990 2.0821 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 1.8003 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 2.5089 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 0.7184 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 -0.0129 -0.6078 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4486 -0.1121 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -0.6037 -2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 0.2302 -2.9073 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9078 0.0714 -3.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6376 1.4271 -3.1211 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0831 2.1158 -4.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5233 2.2440 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6890 -0.9139 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1888 -1.1747 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8662 -1.6194 -2.5886 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1215 -2.9955 -3.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9641 -2.7802 -4.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5870 -1.3984 -3.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2540 -1.2704 -2.4722 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8229 -0.1565 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5501 0.5669 -2.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8340 0.4268 -0.5697 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1620 1.8679 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6245 -0.2041 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5343 -1.0860 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6675 -2.2617 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3554 -0.9793 1.7060 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0080 -2.2065 2.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3573 0.0395 1.7867 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5498 1.1648 2.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7941 0.8261 4.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2588 2.3886 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9801 -0.5505 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4589 -0.1365 3.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 -1.3803 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4141 -1.3269 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5671 -2.4565 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 1.0272 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -0.1566 1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -1.1990 2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 -2.4787 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -2.4186 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 -3.3154 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 -1.3398 -0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 -0.1607 -1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0117 -0.1602 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -1.1000 0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 0.6490 -0.8678 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 0.3640 -0.1869 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4684 0.6111 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 1.5545 -1.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7204 -0.1201 -1.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1207 -1.2612 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7732 -2.2237 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1325 -1.4444 -2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7751 0.0133 -2.1499 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9885 0.7462 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7393 0.7721 -3.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5956 1.4589 -0.9431 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9359 1.5272 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7716 2.2319 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0768 1.6432 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0823 2.5221 -1.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5691 0.3866 -0.6583 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7181 -0.7162 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0040 0.1170 -0.7439 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2723 -1.0172 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4189 -1.4649 -1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2380 -1.6561 -2.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7231 0.0826 0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2280 -0.9072 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8655 1.4537 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 1.2600 1.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5803 1.1142 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 2.7163 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 -0.6089 -2.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5971 0.4287 -3.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3585 -0.9045 -3.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -3.5184 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -4.8136 1.7511 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -3.3443 3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 -4.3697 4.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0490 -1.5146 6.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -2.9959 6.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 -1.3564 6.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 1.6666 5.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4655 3.2516 5.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2725 3.1687 5.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 4.3822 3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 4.1223 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 0.2342 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2247 0.6014 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 0.8388 -3.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0589 -0.2437 -4.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7092 1.2389 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 2.5539 -4.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7615 2.8753 -4.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9806 1.3285 -5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6224 3.3460 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3202 2.0750 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 2.1294 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2949 -3.6639 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7914 -3.4708 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2709 -2.6977 -5.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6959 -3.5548 -4.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6221 -1.2926 -4.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9091 -0.6800 -4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7902 -2.1948 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2602 1.9924 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7284 2.3599 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7969 2.4223 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6079 0.6051 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5873 -0.8346 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 -2.6195 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7709 -2.9540 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6799 -1.8214 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3313 0.5685 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4350 1.6486 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9722 0.3463 4.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0026 1.7757 4.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6792 0.1279 4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8789 2.7007 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3527 2.2183 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0807 3.2120 2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 -1.5290 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -2.1003 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -3.1782 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -3.0927 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 -1.4129 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 0.7068 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 1.4545 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -0.6555 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2475 -1.8141 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8100 -1.0440 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7192 -2.6305 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1217 -3.0706 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2401 -1.4546 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6436 -1.7465 -3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2779 0.3849 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2008 0.6928 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2309 2.5101 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8177 1.5840 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7564 3.1489 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7436 2.7528 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0839 -0.5956 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0356 -0.9664 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2712 -1.7016 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4965 1.0466 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2807 -2.6607 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7959 -0.1970 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1156 -1.0857 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9742 -1.8806 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4452 -0.4650 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3086 2.1761 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9339 1.8352 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6495 1.3560 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 1.0352 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 1.0598 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 0.1507 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2894 1.9578 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 3.2304 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 3.2182 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 2.8962 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 -1.5462 -2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 0.2789 -4.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6805 0.2050 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 1.4479 -3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 -0.0521 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -5.3747 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 -5.1117 1.5685 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
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
38 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
10 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
75 79 1 0
79 80 1 0
79 81 1 0
58 82 1 0
82 83 1 0
82 84 1 0
54 85 1 0
85 86 1 0
85 87 1 0
50 88 2 0
88 89 1 0
88 90 1 0
90 91 2 0
90 2 1 0
49 3 1 0
65 61 1 0
47 5 1 0
45 14 1 0
28 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 1
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 0
25112 1 0
26113 1 0
26114 1 0
27115 1 0
27116 1 0
28117 1 1
32118 1 0
32119 1 0
32120 1 0
33121 1 0
33122 1 0
37123 1 0
37124 1 0
37125 1 0
38126 1 6
39127 1 1
40128 1 0
40129 1 0
40130 1 0
41131 1 0
41132 1 0
41133 1 0
45134 1 1
46135 1 0
46136 1 0
46137 1 0
53138 1 0
54139 1 6
57140 1 0
58141 1 1
62142 1 0
62143 1 0
63144 1 0
63145 1 0
64146 1 0
64147 1 0
65148 1 6
69149 1 0
69150 1 0
69151 1 0
70152 1 0
70153 1 0
74154 1 0
74155 1 0
74156 1 0
75157 1 6
78158 1 0
79159 1 6
80160 1 0
80161 1 0
80162 1 0
81163 1 0
81164 1 0
81165 1 0
82166 1 1
83167 1 0
83168 1 0
83169 1 0
84170 1 0
84171 1 0
84172 1 0
85173 1 1
86174 1 0
86175 1 0
86176 1 0
87177 1 0
89178 1 0
89179 1 0
M END
3D SDF for NP0021353 (Actinomycin monolactone)
Mrv1652307042107593D
179184 0 0 0 0 999 V2000
-0.0617 -1.9968 5.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -2.1377 4.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 -1.0173 3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 0.1450 4.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 1.1384 3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 2.3610 3.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 2.6032 5.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 3.4413 3.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 3.3042 1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5990 2.0821 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 1.8003 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 2.5089 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 0.7184 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 -0.0129 -0.6078 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4486 -0.1121 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -0.6037 -2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 0.2302 -2.9073 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9078 0.0714 -3.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6376 1.4271 -3.1211 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0831 2.1158 -4.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5233 2.2440 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6890 -0.9139 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1888 -1.1747 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8662 -1.6194 -2.5886 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1215 -2.9955 -3.0357 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9641 -2.7802 -4.2742 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5870 -1.3984 -3.9481 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2540 -1.2704 -2.4722 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8229 -0.1565 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5501 0.5669 -2.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8340 0.4268 -0.5697 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1620 1.8679 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6245 -0.2041 0.7078 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5343 -1.0860 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6675 -2.2617 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3554 -0.9793 1.7060 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0080 -2.2065 2.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3573 0.0395 1.7867 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5498 1.1648 2.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7941 0.8261 4.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2588 2.3886 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9801 -0.5505 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4589 -0.1365 3.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 -1.3803 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4141 -1.3269 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5671 -2.4565 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 1.0272 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -0.1566 1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -1.1990 2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 -2.4787 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -2.4186 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 -3.3154 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 -1.3398 -0.4957 N 0 0 1 0 0 0 0 0 0 0 0 0
0.6173 -0.1607 -1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0117 -0.1602 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -1.1000 0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 0.6490 -0.8678 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 0.3640 -0.1869 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4684 0.6111 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 1.5545 -1.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7204 -0.1201 -1.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1207 -1.2612 -0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7732 -2.2237 -1.3537 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1325 -1.4444 -2.5628 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7751 0.0133 -2.1499 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9885 0.7462 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7393 0.7721 -3.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5956 1.4589 -0.9431 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9359 1.5272 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7716 2.2319 -1.1387 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0768 1.6432 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0823 2.5221 -1.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5691 0.3866 -0.6583 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7181 -0.7162 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0040 0.1170 -0.7439 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2723 -1.0172 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4189 -1.4649 -1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2380 -1.6561 -2.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7231 0.0826 0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2280 -0.9072 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8655 1.4537 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 1.2600 1.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5803 1.1142 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 2.7163 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 -0.6089 -2.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5971 0.4287 -3.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3585 -0.9045 -3.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -3.5184 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -4.8136 1.7511 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -3.3443 3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 -4.3697 4.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0490 -1.5146 6.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -2.9959 6.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 -1.3564 6.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 1.6666 5.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4655 3.2516 5.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2725 3.1687 5.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 4.3822 3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 4.1223 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 0.2342 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2247 0.6014 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 0.8388 -3.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0589 -0.2437 -4.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7092 1.2389 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 2.5539 -4.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7615 2.8753 -4.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9806 1.3285 -5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6224 3.3460 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3202 2.0750 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 2.1294 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2949 -3.6639 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7914 -3.4708 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2709 -2.6977 -5.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6959 -3.5548 -4.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6221 -1.2926 -4.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9091 -0.6800 -4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7902 -2.1948 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2602 1.9924 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7284 2.3599 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7969 2.4223 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6079 0.6051 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5873 -0.8346 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 -2.6195 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7709 -2.9540 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6799 -1.8214 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3313 0.5685 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4350 1.6486 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9722 0.3463 4.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0026 1.7757 4.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6792 0.1279 4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8789 2.7007 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3527 2.2183 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0807 3.2120 2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 -1.5290 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -2.1003 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -3.1782 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -3.0927 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 -1.4129 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 0.7068 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 1.4545 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -0.6555 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2475 -1.8141 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8100 -1.0440 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7192 -2.6305 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1217 -3.0706 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2401 -1.4546 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6436 -1.7465 -3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2779 0.3849 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2008 0.6928 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2309 2.5101 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8177 1.5840 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7564 3.1489 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7436 2.7528 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0839 -0.5956 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0356 -0.9664 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2712 -1.7016 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4965 1.0466 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2807 -2.6607 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7959 -0.1970 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1156 -1.0857 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9742 -1.8806 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4452 -0.4650 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3086 2.1761 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9339 1.8352 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6495 1.3560 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 1.0352 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 1.0598 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 0.1507 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2894 1.9578 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 3.2304 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 3.2182 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 2.8962 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 -1.5462 -2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 0.2789 -4.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6805 0.2050 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 1.4479 -3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 -0.0521 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -5.3747 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 -5.1117 1.5685 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
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
10 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 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
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
58 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
54 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
50 88 2 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 2 0 0 0 0
90 2 1 0 0 0 0
49 3 1 0 0 0 0
65 61 1 0 0 0 0
47 5 1 0 0 0 0
45 14 1 0 0 0 0
28 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 1 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 0 0 0 0
25112 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 1 0 0 0
32118 1 0 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 6 0 0 0
39127 1 1 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
45134 1 1 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
53138 1 0 0 0 0
54139 1 6 0 0 0
57140 1 0 0 0 0
58141 1 1 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
64146 1 0 0 0 0
64147 1 0 0 0 0
65148 1 6 0 0 0
69149 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
74154 1 0 0 0 0
74155 1 0 0 0 0
74156 1 0 0 0 0
75157 1 6 0 0 0
78158 1 0 0 0 0
79159 1 6 0 0 0
80160 1 0 0 0 0
80161 1 0 0 0 0
80162 1 0 0 0 0
81163 1 0 0 0 0
81164 1 0 0 0 0
81165 1 0 0 0 0
82166 1 1 0 0 0
83167 1 0 0 0 0
83168 1 0 0 0 0
83169 1 0 0 0 0
84170 1 0 0 0 0
84171 1 0 0 0 0
84172 1 0 0 0 0
85173 1 1 0 0 0
86174 1 0 0 0 0
86175 1 0 0 0 0
86176 1 0 0 0 0
87177 1 0 0 0 0
89178 1 0 0 0 0
89179 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021353
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C(N([H])[H])C(=O)C(=C3OC4=C(C([H])=C([H])C(C(=O)N([H])[C@@]5([H])C(=O)N([H])[C@@]([H])(C(=O)N6C([H])([H])C([H])([H])C([H])([H])[C@]6([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@@]5([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])=C4N=C23)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H88N12O17/c1-27(2)42(59(85)73-23-17-19-36(73)57(83)69(13)25-38(76)71(15)48(29(5)6)61(87)88)65-55(81)44(33(11)75)67-54(80)40-41(63)50(78)32(10)52-47(40)64-46-35(22-21-31(9)51(46)91-52)53(79)68-45-34(12)90-62(89)49(30(7)8)72(16)39(77)26-70(14)58(84)37-20-18-24-74(37)60(86)43(28(3)4)66-56(45)82/h21-22,27-30,33-34,36-37,42-45,48-49,75H,17-20,23-26,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,80)(H,68,79)(H,87,88)/t33-,34-,36+,37+,42+,43+,44+,45+,48-,49-/m0/s1
> <INCHI_KEY>
RWUXYUFLKBITPJ-LMYCQPCQSA-N
> <FORMULA>
C62H88N12O17
> <MOLECULAR_WEIGHT>
1273.453
> <EXACT_MASS>
1272.639039422
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
132.22248137677377
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(2-{1-[(2R)-1-[(2R)-2-[(2R,3S)-2-[(9-{[(6S,9S,10R,13R,18aR)-2,5,9-trimethyl-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-phenoxazin-1-yl)formamido]-3-hydroxybutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]-N-methylformamido}-N-methylacetamido)-3-methylbutanoic acid
> <ALOGPS_LOGP>
2.60
> <JCHEM_LOGP>
-0.7613535780000003
> <ALOGPS_LOGS>
-4.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.769073135266524
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8197496630287517
> <JCHEM_PKA_STRONGEST_BASIC>
-2.93730803960987
> <JCHEM_POLAR_SURFACE_AREA>
386.77
> <JCHEM_REFRACTIVITY>
329.66380000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.37e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-{1-[(2R)-1-[(2R)-2-[(2R,3S)-2-[(9-{[(6S,9S,10R,13R,18aR)-6,13-diisopropyl-2,5,9-trimethyl-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-oxophenoxazin-1-yl)formamido]-3-hydroxybutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]-N-methylformamido}-N-methylacetamido)-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021353 (Actinomycin monolactone)
RDKit 3D
179184 0 0 0 0 0 0 0 0999 V2000
-0.0617 -1.9968 5.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -2.1377 4.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 -1.0173 3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 0.1450 4.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 1.1384 3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 2.3610 3.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 2.6032 5.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 3.4413 3.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 3.3042 1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5990 2.0821 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 1.8003 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 2.5089 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 0.7184 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 -0.0129 -0.6078 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4486 -0.1121 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -0.6037 -2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 0.2302 -2.9073 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9078 0.0714 -3.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6376 1.4271 -3.1211 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0831 2.1158 -4.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5233 2.2440 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6890 -0.9139 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1888 -1.1747 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8662 -1.6194 -2.5886 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1215 -2.9955 -3.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9641 -2.7802 -4.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5870 -1.3984 -3.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2540 -1.2704 -2.4722 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8229 -0.1565 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5501 0.5669 -2.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8340 0.4268 -0.5697 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1620 1.8679 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6245 -0.2041 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5343 -1.0860 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6675 -2.2617 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3554 -0.9793 1.7060 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0080 -2.2065 2.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3573 0.0395 1.7867 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5498 1.1648 2.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7941 0.8261 4.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2588 2.3886 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9801 -0.5505 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4589 -0.1365 3.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 -1.3803 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4141 -1.3269 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5671 -2.4565 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 1.0272 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -0.1566 1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -1.1990 2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 -2.4787 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -2.4186 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 -3.3154 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 -1.3398 -0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 -0.1607 -1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0117 -0.1602 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -1.1000 0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 0.6490 -0.8678 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 0.3640 -0.1869 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4684 0.6111 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 1.5545 -1.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7204 -0.1201 -1.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1207 -1.2612 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7732 -2.2237 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1325 -1.4444 -2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7751 0.0133 -2.1499 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9885 0.7462 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7393 0.7721 -3.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5956 1.4589 -0.9431 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9359 1.5272 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7716 2.2319 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0768 1.6432 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0823 2.5221 -1.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5691 0.3866 -0.6583 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7181 -0.7162 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0040 0.1170 -0.7439 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2723 -1.0172 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4189 -1.4649 -1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2380 -1.6561 -2.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7231 0.0826 0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2280 -0.9072 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8655 1.4537 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 1.2600 1.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5803 1.1142 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 2.7163 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 -0.6089 -2.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5971 0.4287 -3.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3585 -0.9045 -3.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -3.5184 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -4.8136 1.7511 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -3.3443 3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 -4.3697 4.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0490 -1.5146 6.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -2.9959 6.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 -1.3564 6.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 1.6666 5.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4655 3.2516 5.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2725 3.1687 5.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 4.3822 3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 4.1223 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 0.2342 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2247 0.6014 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 0.8388 -3.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0589 -0.2437 -4.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7092 1.2389 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 2.5539 -4.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7615 2.8753 -4.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9806 1.3285 -5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6224 3.3460 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3202 2.0750 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 2.1294 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2949 -3.6639 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7914 -3.4708 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2709 -2.6977 -5.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6959 -3.5548 -4.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6221 -1.2926 -4.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9091 -0.6800 -4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7902 -2.1948 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2602 1.9924 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7284 2.3599 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7969 2.4223 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6079 0.6051 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5873 -0.8346 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 -2.6195 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7709 -2.9540 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6799 -1.8214 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3313 0.5685 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4350 1.6486 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9722 0.3463 4.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0026 1.7757 4.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6792 0.1279 4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8789 2.7007 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3527 2.2183 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0807 3.2120 2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 -1.5290 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -2.1003 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -3.1782 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -3.0927 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 -1.4129 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 0.7068 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 1.4545 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -0.6555 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2475 -1.8141 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8100 -1.0440 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7192 -2.6305 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1217 -3.0706 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2401 -1.4546 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6436 -1.7465 -3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2779 0.3849 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2008 0.6928 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2309 2.5101 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8177 1.5840 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7564 3.1489 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7436 2.7528 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0839 -0.5956 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0356 -0.9664 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2712 -1.7016 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4965 1.0466 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2807 -2.6607 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7959 -0.1970 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1156 -1.0857 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9742 -1.8806 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4452 -0.4650 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3086 2.1761 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9339 1.8352 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6495 1.3560 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 1.0352 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 1.0598 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 0.1507 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2894 1.9578 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 3.2304 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 3.2182 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 2.8962 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 -1.5462 -2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 0.2789 -4.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6805 0.2050 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 1.4479 -3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 -0.0521 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -5.3747 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 -5.1117 1.5685 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
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
38 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
10 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
75 79 1 0
79 80 1 0
79 81 1 0
58 82 1 0
82 83 1 0
82 84 1 0
54 85 1 0
85 86 1 0
85 87 1 0
50 88 2 0
88 89 1 0
88 90 1 0
90 91 2 0
90 2 1 0
49 3 1 0
65 61 1 0
47 5 1 0
45 14 1 0
28 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 1
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 0
25112 1 0
26113 1 0
26114 1 0
27115 1 0
27116 1 0
28117 1 1
32118 1 0
32119 1 0
32120 1 0
33121 1 0
33122 1 0
37123 1 0
37124 1 0
37125 1 0
38126 1 6
39127 1 1
40128 1 0
40129 1 0
40130 1 0
41131 1 0
41132 1 0
41133 1 0
45134 1 1
46135 1 0
46136 1 0
46137 1 0
53138 1 0
54139 1 6
57140 1 0
58141 1 1
62142 1 0
62143 1 0
63144 1 0
63145 1 0
64146 1 0
64147 1 0
65148 1 6
69149 1 0
69150 1 0
69151 1 0
70152 1 0
70153 1 0
74154 1 0
74155 1 0
74156 1 0
75157 1 6
78158 1 0
79159 1 6
80160 1 0
80161 1 0
80162 1 0
81163 1 0
81164 1 0
81165 1 0
82166 1 1
83167 1 0
83168 1 0
83169 1 0
84170 1 0
84171 1 0
84172 1 0
85173 1 1
86174 1 0
86175 1 0
86176 1 0
87177 1 0
89178 1 0
89179 1 0
M END
PDB for NP0021353 (Actinomycin monolactone)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 -0.062 -1.997 5.824 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.036 -2.138 4.325 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.356 -1.017 3.556 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.652 0.145 4.067 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.037 1.138 3.309 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.364 2.361 3.830 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.331 2.603 5.319 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.796 3.441 3.057 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.929 3.304 1.675 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.599 2.082 1.165 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.405 1.800 -0.137 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.252 2.509 -1.074 0.00 0.00 O+0 HETATM 13 N UNK 0 -3.254 0.718 0.025 0.00 0.00 N+0 HETATM 14 C UNK 0 -4.296 -0.013 -0.608 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.449 -0.112 -2.066 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.415 -0.604 -2.628 0.00 0.00 O+0 HETATM 17 N UNK 0 -5.504 0.230 -2.907 0.00 0.00 N+0 HETATM 18 C UNK 0 -6.908 0.071 -3.060 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.638 1.427 -3.121 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.083 2.116 -4.357 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.523 2.244 -1.884 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.689 -0.914 -2.318 0.00 0.00 C+0 HETATM 23 O UNK 0 -7.189 -1.175 -1.181 0.00 0.00 O+0 HETATM 24 N UNK 0 -8.866 -1.619 -2.589 0.00 0.00 N+0 HETATM 25 C UNK 0 -9.121 -2.995 -3.036 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.964 -2.780 -4.274 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.587 -1.398 -3.948 0.00 0.00 C+0 HETATM 28 C UNK 0 -10.254 -1.270 -2.472 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.823 -0.157 -1.868 0.00 0.00 C+0 HETATM 30 O UNK 0 -11.550 0.567 -2.679 0.00 0.00 O+0 HETATM 31 N UNK 0 -10.834 0.427 -0.570 0.00 0.00 N+0 HETATM 32 C UNK 0 -11.162 1.868 -0.496 0.00 0.00 C+0 HETATM 33 C UNK 0 -10.624 -0.204 0.708 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.534 -1.086 0.950 0.00 0.00 C+0 HETATM 35 O UNK 0 -9.668 -2.262 0.338 0.00 0.00 O+0 HETATM 36 N UNK 0 -8.355 -0.979 1.706 0.00 0.00 N+0 HETATM 37 C UNK 0 -8.008 -2.207 2.503 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.357 0.040 1.787 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.550 1.165 2.752 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.794 0.826 4.171 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.259 2.389 2.219 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.980 -0.551 1.986 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.459 -0.137 3.104 0.00 0.00 O+0 HETATM 44 O UNK 0 -5.393 -1.380 1.125 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.414 -1.327 0.154 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.567 -2.457 -0.821 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.150 1.027 1.908 0.00 0.00 C+0 HETATM 48 N UNK 0 -0.817 -0.157 1.352 0.00 0.00 N+0 HETATM 49 C UNK 0 -0.410 -1.199 2.115 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.132 -2.479 1.580 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.499 -2.419 0.066 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.182 -3.315 -0.290 0.00 0.00 O+0 HETATM 53 N UNK 0 0.043 -1.340 -0.496 0.00 0.00 N+0 HETATM 54 C UNK 0 0.617 -0.161 -1.151 0.00 0.00 C+0 HETATM 55 C UNK 0 2.012 -0.160 -0.590 0.00 0.00 C+0 HETATM 56 O UNK 0 2.225 -1.100 0.287 0.00 0.00 O+0 HETATM 57 N UNK 0 3.074 0.649 -0.868 0.00 0.00 N+0 HETATM 58 C UNK 0 4.411 0.364 -0.187 0.00 0.00 C+0 HETATM 59 C UNK 0 5.468 0.611 -1.118 0.00 0.00 C+0 HETATM 60 O UNK 0 5.379 1.555 -1.985 0.00 0.00 O+0 HETATM 61 N UNK 0 6.720 -0.120 -1.203 0.00 0.00 N+0 HETATM 62 C UNK 0 7.121 -1.261 -0.370 0.00 0.00 C+0 HETATM 63 C UNK 0 7.773 -2.224 -1.354 0.00 0.00 C+0 HETATM 64 C UNK 0 8.133 -1.444 -2.563 0.00 0.00 C+0 HETATM 65 C UNK 0 7.775 0.013 -2.150 0.00 0.00 C+0 HETATM 66 C UNK 0 8.989 0.746 -1.987 0.00 0.00 C+0 HETATM 67 O UNK 0 9.739 0.772 -3.093 0.00 0.00 O+0 HETATM 68 N UNK 0 9.596 1.459 -0.943 0.00 0.00 N+0 HETATM 69 C UNK 0 8.936 1.527 0.369 0.00 0.00 C+0 HETATM 70 C UNK 0 10.772 2.232 -1.139 0.00 0.00 C+0 HETATM 71 C UNK 0 12.077 1.643 -0.982 0.00 0.00 C+0 HETATM 72 O UNK 0 13.082 2.522 -1.200 0.00 0.00 O+0 HETATM 73 N UNK 0 12.569 0.387 -0.658 0.00 0.00 N+0 HETATM 74 C UNK 0 11.718 -0.716 -0.330 0.00 0.00 C+0 HETATM 75 C UNK 0 14.004 0.117 -0.744 0.00 0.00 C+0 HETATM 76 C UNK 0 14.272 -1.017 -1.588 0.00 0.00 C+0 HETATM 77 O UNK 0 15.419 -1.465 -1.767 0.00 0.00 O+0 HETATM 78 O UNK 0 13.238 -1.656 -2.248 0.00 0.00 O+0 HETATM 79 C UNK 0 14.723 0.083 0.592 0.00 0.00 C+0 HETATM 80 C UNK 0 14.228 -0.907 1.597 0.00 0.00 C+0 HETATM 81 C UNK 0 14.866 1.454 1.195 0.00 0.00 C+0 HETATM 82 C UNK 0 4.409 1.260 1.045 0.00 0.00 C+0 HETATM 83 C UNK 0 5.580 1.114 1.944 0.00 0.00 C+0 HETATM 84 C UNK 0 4.319 2.716 0.660 0.00 0.00 C+0 HETATM 85 C UNK 0 0.848 -0.609 -2.651 0.00 0.00 C+0 HETATM 86 C UNK 0 1.597 0.429 -3.402 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.359 -0.905 -3.189 0.00 0.00 O+0 HETATM 88 C UNK 0 0.159 -3.518 2.312 0.00 0.00 C+0 HETATM 89 N UNK 0 0.421 -4.814 1.751 0.00 0.00 N+0 HETATM 90 C UNK 0 0.212 -3.344 3.729 0.00 0.00 C+0 HETATM 91 O UNK 0 0.514 -4.370 4.396 0.00 0.00 O+0 HETATM 92 H UNK 0 -1.049 -1.515 6.068 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.094 -2.996 6.270 0.00 0.00 H+0 HETATM 94 H UNK 0 0.749 -1.356 6.196 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.419 1.667 5.856 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.466 3.252 5.554 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.272 3.169 5.572 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.042 4.382 3.528 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.250 4.122 1.063 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.043 0.234 1.061 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.225 0.601 -0.252 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.095 0.839 -3.771 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.059 -0.244 -4.193 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.709 1.239 -3.317 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.111 2.554 -4.148 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.761 2.875 -4.768 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.981 1.329 -5.150 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.622 3.346 -2.119 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.320 2.075 -1.137 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.587 2.129 -1.349 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.295 -3.664 -3.146 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.791 -3.471 -2.258 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.271 -2.698 -5.120 0.00 0.00 H+0 HETATM 114 H UNK 0 -10.696 -3.555 -4.415 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.622 -1.293 -4.208 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.909 -0.680 -4.463 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.790 -2.195 -2.033 0.00 0.00 H+0 HETATM 118 H UNK 0 -12.260 1.992 -0.381 0.00 0.00 H+0 HETATM 119 H UNK 0 -10.728 2.360 0.385 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.797 2.422 -1.389 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.608 0.605 1.491 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.587 -0.835 0.936 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.045 -2.619 2.071 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.771 -2.954 2.508 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.680 -1.821 3.498 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.331 0.569 0.756 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.435 1.649 2.861 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.972 0.346 4.694 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.003 1.776 4.745 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.679 0.128 4.299 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.879 2.701 1.254 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.353 2.218 2.250 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.081 3.212 2.985 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.368 -1.529 0.597 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.832 -2.100 -1.839 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.729 -3.178 -0.849 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.472 -3.093 -0.481 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.855 -1.413 -1.501 0.00 0.00 H+0 HETATM 139 H UNK 0 0.078 0.707 -1.221 0.00 0.00 H+0 HETATM 140 H UNK 0 3.096 1.454 -1.472 0.00 0.00 H+0 HETATM 141 H UNK 0 4.329 -0.656 0.191 0.00 0.00 H+0 HETATM 142 H UNK 0 6.247 -1.814 0.032 0.00 0.00 H+0 HETATM 143 H UNK 0 7.810 -1.044 0.418 0.00 0.00 H+0 HETATM 144 H UNK 0 8.719 -2.631 -0.913 0.00 0.00 H+0 HETATM 145 H UNK 0 7.122 -3.071 -1.598 0.00 0.00 H+0 HETATM 146 H UNK 0 9.240 -1.455 -2.719 0.00 0.00 H+0 HETATM 147 H UNK 0 7.644 -1.746 -3.491 0.00 0.00 H+0 HETATM 148 H UNK 0 7.278 0.385 -3.138 0.00 0.00 H+0 HETATM 149 H UNK 0 9.201 0.693 1.004 0.00 0.00 H+0 HETATM 150 H UNK 0 9.231 2.510 0.824 0.00 0.00 H+0 HETATM 151 H UNK 0 7.818 1.584 0.208 0.00 0.00 H+0 HETATM 152 H UNK 0 10.756 3.149 -0.441 0.00 0.00 H+0 HETATM 153 H UNK 0 10.744 2.753 -2.156 0.00 0.00 H+0 HETATM 154 H UNK 0 11.084 -0.596 0.551 0.00 0.00 H+0 HETATM 155 H UNK 0 11.036 -0.966 -1.211 0.00 0.00 H+0 HETATM 156 H UNK 0 12.271 -1.702 -0.208 0.00 0.00 H+0 HETATM 157 H UNK 0 14.496 1.047 -1.218 0.00 0.00 H+0 HETATM 158 H UNK 0 13.281 -2.661 -2.408 0.00 0.00 H+0 HETATM 159 H UNK 0 15.796 -0.197 0.316 0.00 0.00 H+0 HETATM 160 H UNK 0 15.116 -1.086 2.295 0.00 0.00 H+0 HETATM 161 H UNK 0 13.974 -1.881 1.210 0.00 0.00 H+0 HETATM 162 H UNK 0 13.445 -0.465 2.243 0.00 0.00 H+0 HETATM 163 H UNK 0 15.309 2.176 0.480 0.00 0.00 H+0 HETATM 164 H UNK 0 13.934 1.835 1.621 0.00 0.00 H+0 HETATM 165 H UNK 0 15.649 1.356 2.000 0.00 0.00 H+0 HETATM 166 H UNK 0 3.469 1.035 1.635 0.00 0.00 H+0 HETATM 167 H UNK 0 5.219 1.060 3.011 0.00 0.00 H+0 HETATM 168 H UNK 0 6.078 0.151 1.750 0.00 0.00 H+0 HETATM 169 H UNK 0 6.289 1.958 1.933 0.00 0.00 H+0 HETATM 170 H UNK 0 3.667 3.230 1.399 0.00 0.00 H+0 HETATM 171 H UNK 0 5.322 3.218 0.756 0.00 0.00 H+0 HETATM 172 H UNK 0 3.862 2.896 -0.342 0.00 0.00 H+0 HETATM 173 H UNK 0 1.461 -1.546 -2.648 0.00 0.00 H+0 HETATM 174 H UNK 0 1.364 0.279 -4.504 0.00 0.00 H+0 HETATM 175 H UNK 0 2.680 0.205 -3.329 0.00 0.00 H+0 HETATM 176 H UNK 0 1.408 1.448 -3.080 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.892 -0.052 -3.307 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.404 -5.375 1.534 0.00 0.00 H+0 HETATM 179 H UNK 0 1.374 -5.112 1.569 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 90 CONECT 3 2 4 49 CONECT 4 3 5 CONECT 5 4 6 47 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 47 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 100 CONECT 14 13 15 45 101 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 28 CONECT 25 24 26 111 112 CONECT 26 25 27 113 114 CONECT 27 26 28 115 116 CONECT 28 27 29 24 117 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 118 119 120 CONECT 33 31 34 121 122 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 123 124 125 CONECT 38 36 39 42 126 CONECT 39 38 40 41 127 CONECT 40 39 128 129 130 CONECT 41 39 131 132 133 CONECT 42 38 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 14 134 CONECT 46 45 135 136 137 CONECT 47 10 48 5 CONECT 48 47 49 CONECT 49 48 50 3 CONECT 50 49 51 88 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 138 CONECT 54 53 55 85 139 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 140 CONECT 58 57 59 82 141 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 65 CONECT 62 61 63 142 143 CONECT 63 62 64 144 145 CONECT 64 63 65 146 147 CONECT 65 64 66 61 148 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 149 150 151 CONECT 70 68 71 152 153 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 75 CONECT 74 73 154 155 156 CONECT 75 73 76 79 157 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 158 CONECT 79 75 80 81 159 CONECT 80 79 160 161 162 CONECT 81 79 163 164 165 CONECT 82 58 83 84 166 CONECT 83 82 167 168 169 CONECT 84 82 170 171 172 CONECT 85 54 86 87 173 CONECT 86 85 174 175 176 CONECT 87 85 177 CONECT 88 50 89 90 CONECT 89 88 178 179 CONECT 90 88 91 2 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 25 CONECT 113 26 CONECT 114 26 CONECT 115 27 CONECT 116 27 CONECT 117 28 CONECT 118 32 CONECT 119 32 CONECT 120 32 CONECT 121 33 CONECT 122 33 CONECT 123 37 CONECT 124 37 CONECT 125 37 CONECT 126 38 CONECT 127 39 CONECT 128 40 CONECT 129 40 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 41 CONECT 134 45 CONECT 135 46 CONECT 136 46 CONECT 137 46 CONECT 138 53 CONECT 139 54 CONECT 140 57 CONECT 141 58 CONECT 142 62 CONECT 143 62 CONECT 144 63 CONECT 145 63 CONECT 146 64 CONECT 147 64 CONECT 148 65 CONECT 149 69 CONECT 150 69 CONECT 151 69 CONECT 152 70 CONECT 153 70 CONECT 154 74 CONECT 155 74 CONECT 156 74 CONECT 157 75 CONECT 158 78 CONECT 159 79 CONECT 160 80 CONECT 161 80 CONECT 162 80 CONECT 163 81 CONECT 164 81 CONECT 165 81 CONECT 166 82 CONECT 167 83 CONECT 168 83 CONECT 169 83 CONECT 170 84 CONECT 171 84 CONECT 172 84 CONECT 173 85 CONECT 174 86 CONECT 175 86 CONECT 176 86 CONECT 177 87 CONECT 178 89 CONECT 179 89 MASTER 0 0 0 0 0 0 0 0 179 0 368 0 END SMILES for NP0021353 (Actinomycin monolactone)[H]OC(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C(N([H])[H])C(=O)C(=C3OC4=C(C([H])=C([H])C(C(=O)N([H])[C@@]5([H])C(=O)N([H])[C@@]([H])(C(=O)N6C([H])([H])C([H])([H])C([H])([H])[C@]6([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@@]5([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])=C4N=C23)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0021353 (Actinomycin monolactone)InChI=1S/C62H88N12O17/c1-27(2)42(59(85)73-23-17-19-36(73)57(83)69(13)25-38(76)71(15)48(29(5)6)61(87)88)65-55(81)44(33(11)75)67-54(80)40-41(63)50(78)32(10)52-47(40)64-46-35(22-21-31(9)51(46)91-52)53(79)68-45-34(12)90-62(89)49(30(7)8)72(16)39(77)26-70(14)58(84)37-20-18-24-74(37)60(86)43(28(3)4)66-56(45)82/h21-22,27-30,33-34,36-37,42-45,48-49,75H,17-20,23-26,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,80)(H,68,79)(H,87,88)/t33-,34-,36+,37+,42+,43+,44+,45+,48-,49-/m0/s1 3D Structure for NP0021353 (Actinomycin monolactone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H88N12O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1273.4530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1272.63904 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-(2-{1-[(2R)-1-[(2R)-2-[(2R,3S)-2-[(9-{[(6S,9S,10R,13R,18aR)-2,5,9-trimethyl-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-phenoxazin-1-yl)formamido]-3-hydroxybutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]-N-methylformamido}-N-methylacetamido)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-(2-{1-[(2R)-1-[(2R)-2-[(2R,3S)-2-[(9-{[(6S,9S,10R,13R,18aR)-6,13-diisopropyl-2,5,9-trimethyl-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-oxophenoxazin-1-yl)formamido]-3-hydroxybutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]-N-methylformamido}-N-methylacetamido)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@@H](NC(=O)[C@H](NC(=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]5CCCN5C(=O)[C@H](NC4=O)C(C)C)=C3N=C12)[C@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H88N12O17/c1-27(2)42(59(85)73-23-17-19-36(73)57(83)69(13)25-38(76)71(15)48(29(5)6)61(87)88)65-55(81)44(33(11)75)67-54(80)40-41(63)50(78)32(10)52-47(40)64-46-35(22-21-31(9)51(46)91-52)53(79)68-45-34(12)90-62(89)49(30(7)8)72(16)39(77)26-70(14)58(84)37-20-18-24-74(37)60(86)43(28(3)4)66-56(45)82/h21-22,27-30,33-34,36-37,42-45,48-49,75H,17-20,23-26,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,80)(H,68,79)(H,87,88)/t33-,34-,36+,37+,42+,43+,44+,45+,48-,49-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RWUXYUFLKBITPJ-LMYCQPCQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443166 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589191 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
