Showing NP-Card for Bleomycin A2 (NP0021345)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:36:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021345 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bleomycin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bleomycin a2 is also known as bleo cell or blanoxan. Bleomycin a2 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Bleomycin A2 is found in Streptomyces verticillus and Streptomyces verticillus NIHJ 424 (FERM-P 2453 ATCC 15003). It was first documented in 1972 (PMID: 4119701). Based on a literature review a significant number of articles have been published on bleomycin a2 (PMID: 12477361) (PMID: 33486938) (PMID: 33069066) (PMID: 32054531). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021345 (Bleomycin A2)
Mrv1652307042107593D
180185 0 0 0 0 999 V2000
4.9379 2.7187 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6403 1.4986 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4311 1.2268 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4618 2.1126 -2.6072 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 0.1155 -2.8869 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -0.7784 -2.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -1.9927 -3.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1991 -2.9462 -3.2231 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0083 -4.1945 -3.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8305 -4.5287 -4.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -5.0011 -4.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 -1.8458 -4.6817 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 -1.4221 -5.8186 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6267 -0.0150 -6.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4832 0.8963 -6.0070 N 0 0 2 0 0 0 0 0 0 0 0 0
5.0612 -0.0047 -7.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 0.7845 -8.4906 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0430 -0.7521 -7.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 -0.4963 -1.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 0.6243 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 0.8574 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -0.2551 0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 1.9935 1.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1440 1.7292 1.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1515 1.0551 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 1.3521 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 0.1469 1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -0.6063 0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7095 -0.0020 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -1.0322 1.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6427 -1.7324 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 -1.9703 2.4112 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4801 -1.2942 3.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 -3.0286 1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -2.8532 2.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 -4.0810 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 -5.0533 0.6466 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9407 -6.1077 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 -6.8497 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 -6.3217 -1.4767 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 -7.4223 -2.3071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2105 -7.3140 -3.6838 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9949 -6.3098 -4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -5.0306 -4.5630 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 -4.4385 -5.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -2.9653 -5.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -2.0075 -4.7322 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -0.7595 -4.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 0.2630 -4.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 0.3029 -3.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 1.1353 -3.2504 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.0901 1.9222 -2.5675 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6190 1.7701 -2.8496 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0021 2.2646 -4.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8148 4.0274 -4.3430 S 0 3 1 0 0 3 0 0 0 0 0 0
-6.8125 4.8551 -3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1907 4.6188 -4.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -0.5086 -5.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 -2.1155 -6.5488 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 -5.2629 -6.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 -6.8036 -5.7264 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -5.7354 1.9484 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8712 -6.1089 2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 -6.7411 1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 2.8095 2.5976 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1625 3.4504 3.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 3.9450 4.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4097 5.2252 4.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 5.8343 5.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6152 6.4619 4.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1098 5.6042 3.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 5.0058 6.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6923 4.5796 5.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 3.8253 6.9147 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3495 4.2675 7.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 3.0795 5.7635 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1508 2.4826 6.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 1.1017 5.9274 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2382 0.7466 5.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 -0.3810 5.7206 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1429 -0.7524 4.9760 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7190 -1.8636 5.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 -1.5275 5.8340 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5474 -2.7147 6.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 -1.1709 6.9675 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3301 -1.5607 6.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 -2.5367 7.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -2.9106 6.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -3.1417 8.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 0.3138 7.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1648 0.6652 7.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.9726 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 4.9411 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 5.7733 0.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 5.3238 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 4.2250 0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 3.5390 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 2.5406 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 3.0449 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 1.7416 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2759 3.1231 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1940 -2.5386 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 -2.4614 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 -3.2308 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6578 -4.2438 -5.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 -5.1067 -4.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 -2.1715 -4.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -1.6416 -6.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -2.1027 -6.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 0.3864 -5.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 1.8311 -6.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 0.9787 -5.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 0.3606 -9.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 1.8252 -8.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 2.9014 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 0.8469 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 0.0306 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 -1.6025 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 1.0623 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 -0.6053 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 -0.1802 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -0.1924 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1007 -1.0451 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 -2.4629 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 -0.1910 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -1.6208 4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 -1.5672 4.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 -4.1631 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -4.6149 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -5.6601 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -8.3672 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -7.4552 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -8.2978 -4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -6.9035 -3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1933 1.7742 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 3.0546 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 1.7076 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1869 2.1296 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 0.6378 -2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0293 1.9998 -4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 1.8006 -4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5956 4.5567 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8949 4.7470 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5868 5.9458 -3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 3.8739 -4.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 5.4682 -5.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 5.1562 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3070 0.4288 -6.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3305 -4.9543 -7.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -4.9622 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8557 -5.6405 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 -7.1768 2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6326 -5.6629 3.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7941 -6.8042 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 2.6619 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 3.8153 3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 6.7392 5.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 7.2912 3.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 6.9592 4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 5.0992 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 5.6212 7.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 3.7748 6.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 3.1487 7.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 3.5786 8.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 2.2707 5.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 0.7965 5.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 -0.0991 6.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8669 0.1132 5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.9841 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5381 -1.5515 6.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 -1.5826 4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -3.4206 6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 -1.7172 7.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 -2.5475 7.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 -3.5687 5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 0.5016 7.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -0.1510 8.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 5.0992 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 5.7379 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 3.6751 0.7481 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
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
6 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 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
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 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
37 38 1 0 0 0 0
38 39 2 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
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
48 58 2 0 0 0 0
58 59 1 0 0 0 0
45 60 2 0 0 0 0
60 61 1 0 0 0 0
37 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
24 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
69 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
80 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
65 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
20 2 1 0 0 0 0
61 43 1 0 0 0 0
76 67 1 0 0 0 0
90 78 1 0 0 0 0
96 92 1 0 0 0 0
59 46 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
4100 1 0 0 0 0
4101 1 0 0 0 0
7102 1 1 0 0 0
8103 1 0 0 0 0
8104 1 0 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 0 0 0 0
13109 1 0 0 0 0
14110 1 1 0 0 0
15111 1 0 0 0 0
15112 1 0 0 0 0
17113 1 0 0 0 0
17114 1 0 0 0 0
23115 1 0 0 0 0
24116 1 1 0 0 0
27117 1 0 0 0 0
28118 1 6 0 0 0
29119 1 0 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 1 0 0 0
31123 1 0 0 0 0
32124 1 1 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
36128 1 0 0 0 0
37129 1 6 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
56144 1 0 0 0 0
57145 1 0 0 0 0
57146 1 0 0 0 0
57147 1 0 0 0 0
58148 1 0 0 0 0
60149 1 0 0 0 0
62150 1 1 0 0 0
63151 1 0 0 0 0
63152 1 0 0 0 0
63153 1 0 0 0 0
64154 1 0 0 0 0
65155 1 1 0 0 0
67156 1 6 0 0 0
69157 1 1 0 0 0
70158 1 0 0 0 0
70159 1 0 0 0 0
71160 1 0 0 0 0
72161 1 1 0 0 0
73162 1 0 0 0 0
74163 1 1 0 0 0
75164 1 0 0 0 0
76165 1 6 0 0 0
78166 1 6 0 0 0
80167 1 1 0 0 0
81168 1 0 0 0 0
81169 1 0 0 0 0
82170 1 0 0 0 0
83171 1 6 0 0 0
84172 1 0 0 0 0
85173 1 1 0 0 0
88174 1 0 0 0 0
88175 1 0 0 0 0
90176 1 1 0 0 0
91177 1 0 0 0 0
93178 1 0 0 0 0
95179 1 0 0 0 0
96180 1 0 0 0 0
M CHG 1 55 1
M END
3D MOL for NP0021345 (Bleomycin A2)
RDKit 3D
180185 0 0 0 0 0 0 0 0999 V2000
4.9379 2.7187 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6403 1.4986 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4311 1.2268 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4618 2.1126 -2.6072 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 0.1155 -2.8869 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -0.7784 -2.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -1.9927 -3.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1991 -2.9462 -3.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0083 -4.1945 -3.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8305 -4.5287 -4.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -5.0011 -4.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 -1.8458 -4.6817 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 -1.4221 -5.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 -0.0150 -6.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4832 0.8963 -6.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0612 -0.0047 -7.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 0.7845 -8.4906 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0430 -0.7521 -7.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 -0.4963 -1.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 0.6243 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 0.8574 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -0.2551 0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 1.9935 1.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1440 1.7292 1.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1515 1.0551 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 1.3521 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 0.1469 1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -0.6063 0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7095 -0.0020 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -1.0322 1.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6427 -1.7324 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 -1.9703 2.4112 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4801 -1.2942 3.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 -3.0286 1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -2.8532 2.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 -4.0810 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 -5.0533 0.6466 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9407 -6.1077 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 -6.8497 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 -6.3217 -1.4767 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 -7.4223 -2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -7.3140 -3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 -6.3098 -4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -5.0306 -4.5630 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 -4.4385 -5.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -2.9653 -5.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -2.0075 -4.7322 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -0.7595 -4.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 0.2630 -4.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 0.3029 -3.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 1.1353 -3.2504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 1.9222 -2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6190 1.7701 -2.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0021 2.2646 -4.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8148 4.0274 -4.3430 S 0 0 0 0 0 3 0 0 0 0 0 0
-6.8125 4.8551 -3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1907 4.6188 -4.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -0.5086 -5.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 -2.1155 -6.5488 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 -5.2629 -6.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 -6.8036 -5.7264 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -5.7354 1.9484 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8712 -6.1089 2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 -6.7411 1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 2.8095 2.5976 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1625 3.4504 3.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 3.9450 4.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4097 5.2252 4.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 5.8343 5.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6152 6.4619 4.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 5.6042 3.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 5.0058 6.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6923 4.5796 5.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 3.8253 6.9147 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3495 4.2675 7.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 3.0795 5.7635 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1508 2.4826 6.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 1.1017 5.9274 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2382 0.7466 5.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 -0.3810 5.7206 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1429 -0.7524 4.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7190 -1.8636 5.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 -1.5275 5.8340 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5474 -2.7147 6.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 -1.1709 6.9675 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3301 -1.5607 6.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 -2.5367 7.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -2.9106 6.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -3.1417 8.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 0.3138 7.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1648 0.6652 7.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.9726 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 4.9411 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 5.7733 0.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 5.3238 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 4.2250 0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 3.5390 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 2.5406 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 3.0449 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 1.7416 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2759 3.1231 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1940 -2.5386 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 -2.4614 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 -3.2308 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6578 -4.2438 -5.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 -5.1067 -4.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 -2.1715 -4.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -1.6416 -6.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -2.1027 -6.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 0.3864 -5.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 1.8311 -6.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 0.9787 -5.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 0.3606 -9.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 1.8252 -8.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 2.9014 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 0.8469 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 0.0306 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 -1.6025 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 1.0623 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 -0.6053 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 -0.1802 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -0.1924 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1007 -1.0451 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 -2.4629 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 -0.1910 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -1.6208 4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 -1.5672 4.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 -4.1631 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -4.6149 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -5.6601 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -8.3672 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -7.4552 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -8.2978 -4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -6.9035 -3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1933 1.7742 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 3.0546 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 1.7076 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1869 2.1296 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 0.6378 -2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0293 1.9998 -4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 1.8006 -4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5956 4.5567 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8949 4.7470 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5868 5.9458 -3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 3.8739 -4.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 5.4682 -5.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 5.1562 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3070 0.4288 -6.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3305 -4.9543 -7.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -4.9622 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8557 -5.6405 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 -7.1768 2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6326 -5.6629 3.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7941 -6.8042 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 2.6619 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 3.8153 3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 6.7392 5.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 7.2912 3.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 6.9592 4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 5.0992 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 5.6212 7.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 3.7748 6.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 3.1487 7.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 3.5786 8.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 2.2707 5.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 0.7965 5.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 -0.0991 6.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8669 0.1132 5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.9841 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5381 -1.5515 6.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 -1.5826 4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -3.4206 6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 -1.7172 7.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 -2.5475 7.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 -3.5687 5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 0.5016 7.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -0.1510 8.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 5.0992 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 5.7379 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 3.6751 0.7481 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
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
6 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
55 54 1 1
55 56 1 0
55 57 1 0
48 58 2 0
58 59 1 0
45 60 2 0
60 61 1 0
37 62 1 0
62 63 1 0
62 64 1 0
24 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
69 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
80 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 2 0
85 90 1 0
90 91 1 0
65 92 1 0
92 93 2 0
93 94 1 0
94 95 2 0
95 96 1 0
20 2 1 0
61 43 1 0
76 67 1 0
90 78 1 0
96 92 1 0
59 46 1 0
1 97 1 0
1 98 1 0
1 99 1 0
4100 1 0
4101 1 0
7102 1 1
8103 1 0
8104 1 0
10105 1 0
10106 1 0
12107 1 0
13108 1 0
13109 1 0
14110 1 1
15111 1 0
15112 1 0
17113 1 0
17114 1 0
23115 1 0
24116 1 1
27117 1 0
28118 1 6
29119 1 0
29120 1 0
29121 1 0
30122 1 1
31123 1 0
32124 1 1
33125 1 0
33126 1 0
33127 1 0
36128 1 0
37129 1 6
40130 1 0
41131 1 0
41132 1 0
42133 1 0
42134 1 0
51135 1 0
52136 1 0
52137 1 0
53138 1 0
53139 1 0
54140 1 0
54141 1 0
56142 1 0
56143 1 0
56144 1 0
57145 1 0
57146 1 0
57147 1 0
58148 1 0
60149 1 0
62150 1 1
63151 1 0
63152 1 0
63153 1 0
64154 1 0
65155 1 1
67156 1 6
69157 1 1
70158 1 0
70159 1 0
71160 1 0
72161 1 1
73162 1 0
74163 1 1
75164 1 0
76165 1 6
78166 1 6
80167 1 1
81168 1 0
81169 1 0
82170 1 0
83171 1 6
84172 1 0
85173 1 1
88174 1 0
88175 1 0
90176 1 1
91177 1 0
93178 1 0
95179 1 0
96180 1 0
M CHG 1 55 1
M END
3D SDF for NP0021345 (Bleomycin A2)
Mrv1652307042107593D
180185 0 0 0 0 999 V2000
4.9379 2.7187 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6403 1.4986 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4311 1.2268 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4618 2.1126 -2.6072 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 0.1155 -2.8869 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -0.7784 -2.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -1.9927 -3.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1991 -2.9462 -3.2231 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0083 -4.1945 -3.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8305 -4.5287 -4.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -5.0011 -4.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 -1.8458 -4.6817 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 -1.4221 -5.8186 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6267 -0.0150 -6.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4832 0.8963 -6.0070 N 0 0 2 0 0 0 0 0 0 0 0 0
5.0612 -0.0047 -7.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 0.7845 -8.4906 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0430 -0.7521 -7.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 -0.4963 -1.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 0.6243 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 0.8574 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -0.2551 0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 1.9935 1.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1440 1.7292 1.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1515 1.0551 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 1.3521 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 0.1469 1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -0.6063 0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7095 -0.0020 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -1.0322 1.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6427 -1.7324 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 -1.9703 2.4112 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4801 -1.2942 3.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 -3.0286 1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -2.8532 2.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 -4.0810 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 -5.0533 0.6466 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9407 -6.1077 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 -6.8497 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 -6.3217 -1.4767 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 -7.4223 -2.3071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2105 -7.3140 -3.6838 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9949 -6.3098 -4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -5.0306 -4.5630 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 -4.4385 -5.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -2.9653 -5.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -2.0075 -4.7322 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -0.7595 -4.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 0.2630 -4.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 0.3029 -3.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 1.1353 -3.2504 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.0901 1.9222 -2.5675 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6190 1.7701 -2.8496 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0021 2.2646 -4.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8148 4.0274 -4.3430 S 0 3 1 0 0 3 0 0 0 0 0 0
-6.8125 4.8551 -3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1907 4.6188 -4.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -0.5086 -5.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 -2.1155 -6.5488 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 -5.2629 -6.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 -6.8036 -5.7264 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -5.7354 1.9484 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8712 -6.1089 2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 -6.7411 1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 2.8095 2.5976 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1625 3.4504 3.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 3.9450 4.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4097 5.2252 4.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 5.8343 5.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6152 6.4619 4.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1098 5.6042 3.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 5.0058 6.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6923 4.5796 5.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 3.8253 6.9147 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3495 4.2675 7.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 3.0795 5.7635 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1508 2.4826 6.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 1.1017 5.9274 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2382 0.7466 5.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 -0.3810 5.7206 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1429 -0.7524 4.9760 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7190 -1.8636 5.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 -1.5275 5.8340 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5474 -2.7147 6.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 -1.1709 6.9675 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3301 -1.5607 6.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 -2.5367 7.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -2.9106 6.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -3.1417 8.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 0.3138 7.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1648 0.6652 7.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.9726 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 4.9411 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 5.7733 0.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 5.3238 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 4.2250 0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 3.5390 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 2.5406 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 3.0449 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 1.7416 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2759 3.1231 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1940 -2.5386 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 -2.4614 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 -3.2308 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6578 -4.2438 -5.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 -5.1067 -4.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 -2.1715 -4.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -1.6416 -6.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -2.1027 -6.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 0.3864 -5.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 1.8311 -6.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 0.9787 -5.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 0.3606 -9.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 1.8252 -8.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 2.9014 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 0.8469 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 0.0306 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 -1.6025 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 1.0623 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 -0.6053 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 -0.1802 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -0.1924 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1007 -1.0451 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 -2.4629 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 -0.1910 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -1.6208 4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 -1.5672 4.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 -4.1631 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -4.6149 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -5.6601 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -8.3672 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -7.4552 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -8.2978 -4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -6.9035 -3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1933 1.7742 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 3.0546 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 1.7076 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1869 2.1296 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 0.6378 -2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0293 1.9998 -4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 1.8006 -4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5956 4.5567 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8949 4.7470 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5868 5.9458 -3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 3.8739 -4.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 5.4682 -5.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 5.1562 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3070 0.4288 -6.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3305 -4.9543 -7.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -4.9622 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8557 -5.6405 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 -7.1768 2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6326 -5.6629 3.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7941 -6.8042 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 2.6619 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 3.8153 3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 6.7392 5.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 7.2912 3.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 6.9592 4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 5.0992 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 5.6212 7.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 3.7748 6.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 3.1487 7.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 3.5786 8.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 2.2707 5.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 0.7965 5.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 -0.0991 6.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8669 0.1132 5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.9841 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5381 -1.5515 6.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 -1.5826 4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -3.4206 6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 -1.7172 7.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 -2.5475 7.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 -3.5687 5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 0.5016 7.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -0.1510 8.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 5.0992 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 5.7379 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 3.6751 0.7481 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
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
6 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 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
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 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
37 38 1 0 0 0 0
38 39 2 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
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
48 58 2 0 0 0 0
58 59 1 0 0 0 0
45 60 2 0 0 0 0
60 61 1 0 0 0 0
37 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
24 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
69 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
80 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
65 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
20 2 1 0 0 0 0
61 43 1 0 0 0 0
76 67 1 0 0 0 0
90 78 1 0 0 0 0
96 92 1 0 0 0 0
59 46 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
4100 1 0 0 0 0
4101 1 0 0 0 0
7102 1 1 0 0 0
8103 1 0 0 0 0
8104 1 0 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 0 0 0 0
13109 1 0 0 0 0
14110 1 1 0 0 0
15111 1 0 0 0 0
15112 1 0 0 0 0
17113 1 0 0 0 0
17114 1 0 0 0 0
23115 1 0 0 0 0
24116 1 1 0 0 0
27117 1 0 0 0 0
28118 1 6 0 0 0
29119 1 0 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 1 0 0 0
31123 1 0 0 0 0
32124 1 1 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
36128 1 0 0 0 0
37129 1 6 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
56144 1 0 0 0 0
57145 1 0 0 0 0
57146 1 0 0 0 0
57147 1 0 0 0 0
58148 1 0 0 0 0
60149 1 0 0 0 0
62150 1 1 0 0 0
63151 1 0 0 0 0
63152 1 0 0 0 0
63153 1 0 0 0 0
64154 1 0 0 0 0
65155 1 1 0 0 0
67156 1 6 0 0 0
69157 1 1 0 0 0
70158 1 0 0 0 0
70159 1 0 0 0 0
71160 1 0 0 0 0
72161 1 1 0 0 0
73162 1 0 0 0 0
74163 1 1 0 0 0
75164 1 0 0 0 0
76165 1 6 0 0 0
78166 1 6 0 0 0
80167 1 1 0 0 0
81168 1 0 0 0 0
81169 1 0 0 0 0
82170 1 0 0 0 0
83171 1 6 0 0 0
84172 1 0 0 0 0
85173 1 1 0 0 0
88174 1 0 0 0 0
88175 1 0 0 0 0
90176 1 1 0 0 0
91177 1 0 0 0 0
93178 1 0 0 0 0
95179 1 0 0 0 0
96180 1 0 0 0 0
M CHG 1 55 1
M END
> <DATABASE_ID>
NP0021345
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]([H])(C2=C([H])N=C([H])N2[H])[C@]([H])(N([H])C(=O)C2=NC(=NC(N([H])[H])=C2C([H])([H])[H])[C@@]([H])(N([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C2=NC(=C([H])S2)C2=NC(=C([H])S2)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[S+](C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)N([H])[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1
> <INCHI_KEY>
OYVAGSVQBOHSSS-UAPAGMARSA-O
> <FORMULA>
C55H84N17O21S3
> <MOLECULAR_WEIGHT>
1415.55
> <EXACT_MASS>
1414.518432735
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
139.985620187214
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium
> <ALOGPS_LOGP>
-0.52
> <JCHEM_LOGP>
-9.710222821542613
> <ALOGPS_LOGS>
-4.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.981057674095357
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.343569931429752
> <JCHEM_PKA_STRONGEST_BASIC>
7.6697175920929
> <JCHEM_POLAR_SURFACE_AREA>
627.07
> <JCHEM_REFRACTIVITY>
344.15939999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.82e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021345 (Bleomycin A2)
RDKit 3D
180185 0 0 0 0 0 0 0 0999 V2000
4.9379 2.7187 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6403 1.4986 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4311 1.2268 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4618 2.1126 -2.6072 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 0.1155 -2.8869 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -0.7784 -2.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -1.9927 -3.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1991 -2.9462 -3.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0083 -4.1945 -3.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8305 -4.5287 -4.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -5.0011 -4.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 -1.8458 -4.6817 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 -1.4221 -5.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 -0.0150 -6.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4832 0.8963 -6.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0612 -0.0047 -7.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 0.7845 -8.4906 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0430 -0.7521 -7.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 -0.4963 -1.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 0.6243 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 0.8574 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -0.2551 0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 1.9935 1.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1440 1.7292 1.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1515 1.0551 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 1.3521 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 0.1469 1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -0.6063 0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7095 -0.0020 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -1.0322 1.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6427 -1.7324 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 -1.9703 2.4112 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4801 -1.2942 3.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 -3.0286 1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -2.8532 2.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 -4.0810 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 -5.0533 0.6466 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9407 -6.1077 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 -6.8497 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 -6.3217 -1.4767 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 -7.4223 -2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -7.3140 -3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 -6.3098 -4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -5.0306 -4.5630 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 -4.4385 -5.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -2.9653 -5.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -2.0075 -4.7322 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -0.7595 -4.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 0.2630 -4.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 0.3029 -3.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 1.1353 -3.2504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 1.9222 -2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6190 1.7701 -2.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0021 2.2646 -4.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8148 4.0274 -4.3430 S 0 0 0 0 0 3 0 0 0 0 0 0
-6.8125 4.8551 -3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1907 4.6188 -4.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -0.5086 -5.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 -2.1155 -6.5488 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 -5.2629 -6.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 -6.8036 -5.7264 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -5.7354 1.9484 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8712 -6.1089 2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 -6.7411 1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 2.8095 2.5976 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1625 3.4504 3.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 3.9450 4.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4097 5.2252 4.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 5.8343 5.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6152 6.4619 4.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 5.6042 3.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 5.0058 6.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6923 4.5796 5.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 3.8253 6.9147 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3495 4.2675 7.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 3.0795 5.7635 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1508 2.4826 6.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 1.1017 5.9274 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2382 0.7466 5.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 -0.3810 5.7206 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1429 -0.7524 4.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7190 -1.8636 5.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 -1.5275 5.8340 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5474 -2.7147 6.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 -1.1709 6.9675 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3301 -1.5607 6.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 -2.5367 7.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -2.9106 6.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -3.1417 8.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 0.3138 7.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1648 0.6652 7.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.9726 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 4.9411 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 5.7733 0.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 5.3238 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 4.2250 0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 3.5390 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 2.5406 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 3.0449 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 1.7416 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2759 3.1231 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1940 -2.5386 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 -2.4614 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 -3.2308 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6578 -4.2438 -5.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 -5.1067 -4.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 -2.1715 -4.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -1.6416 -6.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -2.1027 -6.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 0.3864 -5.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 1.8311 -6.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 0.9787 -5.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 0.3606 -9.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 1.8252 -8.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 2.9014 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 0.8469 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 0.0306 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 -1.6025 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 1.0623 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 -0.6053 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 -0.1802 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -0.1924 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1007 -1.0451 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 -2.4629 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 -0.1910 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -1.6208 4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 -1.5672 4.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 -4.1631 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -4.6149 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -5.6601 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -8.3672 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -7.4552 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -8.2978 -4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -6.9035 -3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1933 1.7742 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 3.0546 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 1.7076 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1869 2.1296 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 0.6378 -2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0293 1.9998 -4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 1.8006 -4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5956 4.5567 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8949 4.7470 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5868 5.9458 -3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 3.8739 -4.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 5.4682 -5.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 5.1562 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3070 0.4288 -6.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3305 -4.9543 -7.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -4.9622 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8557 -5.6405 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 -7.1768 2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6326 -5.6629 3.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7941 -6.8042 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 2.6619 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 3.8153 3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 6.7392 5.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 7.2912 3.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 6.9592 4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 5.0992 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 5.6212 7.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 3.7748 6.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 3.1487 7.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 3.5786 8.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 2.2707 5.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 0.7965 5.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 -0.0991 6.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8669 0.1132 5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.9841 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5381 -1.5515 6.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 -1.5826 4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -3.4206 6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 -1.7172 7.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 -2.5475 7.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 -3.5687 5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 0.5016 7.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -0.1510 8.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 5.0992 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 5.7379 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 3.6751 0.7481 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
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
6 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
55 54 1 1
55 56 1 0
55 57 1 0
48 58 2 0
58 59 1 0
45 60 2 0
60 61 1 0
37 62 1 0
62 63 1 0
62 64 1 0
24 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
69 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
80 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 2 0
85 90 1 0
90 91 1 0
65 92 1 0
92 93 2 0
93 94 1 0
94 95 2 0
95 96 1 0
20 2 1 0
61 43 1 0
76 67 1 0
90 78 1 0
96 92 1 0
59 46 1 0
1 97 1 0
1 98 1 0
1 99 1 0
4100 1 0
4101 1 0
7102 1 1
8103 1 0
8104 1 0
10105 1 0
10106 1 0
12107 1 0
13108 1 0
13109 1 0
14110 1 1
15111 1 0
15112 1 0
17113 1 0
17114 1 0
23115 1 0
24116 1 1
27117 1 0
28118 1 6
29119 1 0
29120 1 0
29121 1 0
30122 1 1
31123 1 0
32124 1 1
33125 1 0
33126 1 0
33127 1 0
36128 1 0
37129 1 6
40130 1 0
41131 1 0
41132 1 0
42133 1 0
42134 1 0
51135 1 0
52136 1 0
52137 1 0
53138 1 0
53139 1 0
54140 1 0
54141 1 0
56142 1 0
56143 1 0
56144 1 0
57145 1 0
57146 1 0
57147 1 0
58148 1 0
60149 1 0
62150 1 1
63151 1 0
63152 1 0
63153 1 0
64154 1 0
65155 1 1
67156 1 6
69157 1 1
70158 1 0
70159 1 0
71160 1 0
72161 1 1
73162 1 0
74163 1 1
75164 1 0
76165 1 6
78166 1 6
80167 1 1
81168 1 0
81169 1 0
82170 1 0
83171 1 6
84172 1 0
85173 1 1
88174 1 0
88175 1 0
90176 1 1
91177 1 0
93178 1 0
95179 1 0
96180 1 0
M CHG 1 55 1
M END
PDB for NP0021345 (Bleomycin A2)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 4.938 2.719 -0.318 0.00 0.00 C+0 HETATM 2 C UNK 0 4.640 1.499 -1.078 0.00 0.00 C+0 HETATM 3 C UNK 0 5.431 1.227 -2.195 0.00 0.00 C+0 HETATM 4 N UNK 0 6.462 2.113 -2.607 0.00 0.00 N+0 HETATM 5 N UNK 0 5.206 0.116 -2.887 0.00 0.00 N+0 HETATM 6 C UNK 0 4.271 -0.778 -2.600 0.00 0.00 C+0 HETATM 7 C UNK 0 4.018 -1.993 -3.394 0.00 0.00 C+0 HETATM 8 C UNK 0 5.199 -2.946 -3.223 0.00 0.00 C+0 HETATM 9 C UNK 0 5.008 -4.194 -3.995 0.00 0.00 C+0 HETATM 10 N UNK 0 3.830 -4.529 -4.706 0.00 0.00 N+0 HETATM 11 O UNK 0 5.979 -5.001 -4.007 0.00 0.00 O+0 HETATM 12 N UNK 0 3.568 -1.846 -4.682 0.00 0.00 N+0 HETATM 13 C UNK 0 4.205 -1.422 -5.819 0.00 0.00 C+0 HETATM 14 C UNK 0 4.627 -0.015 -6.056 0.00 0.00 C+0 HETATM 15 N UNK 0 3.483 0.896 -6.007 0.00 0.00 N+0 HETATM 16 C UNK 0 5.061 -0.005 -7.538 0.00 0.00 C+0 HETATM 17 N UNK 0 4.386 0.785 -8.491 0.00 0.00 N+0 HETATM 18 O UNK 0 6.043 -0.752 -7.787 0.00 0.00 O+0 HETATM 19 N UNK 0 3.517 -0.496 -1.514 0.00 0.00 N+0 HETATM 20 C UNK 0 3.661 0.624 -0.727 0.00 0.00 C+0 HETATM 21 C UNK 0 2.695 0.857 0.296 0.00 0.00 C+0 HETATM 22 O UNK 0 2.030 -0.255 0.600 0.00 0.00 O+0 HETATM 23 N UNK 0 2.294 1.994 1.020 0.00 0.00 N+0 HETATM 24 C UNK 0 1.144 1.729 1.911 0.00 0.00 C+0 HETATM 25 C UNK 0 0.152 1.055 0.963 0.00 0.00 C+0 HETATM 26 O UNK 0 0.252 1.352 -0.216 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.764 0.147 1.512 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.652 -0.606 0.732 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.710 -0.002 -0.702 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.978 -1.032 1.184 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.643 -1.732 0.155 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.955 -1.970 2.411 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.480 -1.294 3.640 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.930 -3.029 1.981 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.774 -2.853 2.384 0.00 0.00 O+0 HETATM 36 N UNK 0 -2.324 -4.081 1.168 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.389 -5.053 0.647 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.941 -6.108 -0.176 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.896 -6.850 0.203 0.00 0.00 O+0 HETATM 40 N UNK 0 -1.379 -6.322 -1.477 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.808 -7.422 -2.307 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.210 -7.314 -3.684 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.995 -6.310 -4.466 0.00 0.00 C+0 HETATM 44 N UNK 0 -2.085 -5.031 -4.563 0.00 0.00 N+0 HETATM 45 C UNK 0 -2.860 -4.439 -5.405 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.114 -2.965 -5.476 0.00 0.00 C+0 HETATM 47 N UNK 0 -2.642 -2.007 -4.732 0.00 0.00 N+0 HETATM 48 C UNK 0 -2.995 -0.760 -4.926 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.456 0.263 -4.007 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.188 0.303 -3.912 0.00 0.00 O+0 HETATM 51 N UNK 0 -3.317 1.135 -3.250 0.00 0.00 N+0 HETATM 52 C UNK 0 -4.090 1.922 -2.567 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.619 1.770 -2.850 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.002 2.265 -4.198 0.00 0.00 C+0 HETATM 55 S UNK 0 -5.815 4.027 -4.343 0.00 0.00 S+1 HETATM 56 C UNK 0 -6.813 4.855 -3.143 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.191 4.619 -4.492 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.869 -0.509 -5.934 0.00 0.00 C+0 HETATM 59 S UNK 0 -4.133 -2.115 -6.549 0.00 0.00 S+0 HETATM 60 C UNK 0 -3.616 -5.263 -6.240 0.00 0.00 C+0 HETATM 61 S UNK 0 -3.144 -6.804 -5.726 0.00 0.00 S+0 HETATM 62 C UNK 0 -0.791 -5.735 1.948 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.871 -6.109 2.886 0.00 0.00 C+0 HETATM 64 O UNK 0 0.044 -6.741 1.513 0.00 0.00 O+0 HETATM 65 C UNK 0 0.535 2.809 2.598 0.00 0.00 C+0 HETATM 66 O UNK 0 1.163 3.450 3.673 0.00 0.00 O+0 HETATM 67 C UNK 0 0.168 3.945 4.553 0.00 0.00 C+0 HETATM 68 O UNK 0 0.410 5.225 4.903 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.715 5.834 5.423 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.615 6.462 4.380 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.110 5.604 3.444 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.463 5.006 6.443 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.692 4.580 5.952 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.625 3.825 6.915 0.00 0.00 C+0 HETATM 75 O UNK 0 0.350 4.268 7.830 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.009 3.079 5.763 0.00 0.00 C+0 HETATM 77 O UNK 0 1.151 2.483 6.138 0.00 0.00 O+0 HETATM 78 C UNK 0 1.124 1.102 5.927 0.00 0.00 C+0 HETATM 79 O UNK 0 2.238 0.747 5.228 0.00 0.00 O+0 HETATM 80 C UNK 0 2.878 -0.381 5.721 0.00 0.00 C+0 HETATM 81 C UNK 0 4.143 -0.752 4.976 0.00 0.00 C+0 HETATM 82 O UNK 0 4.719 -1.864 5.577 0.00 0.00 O+0 HETATM 83 C UNK 0 1.926 -1.528 5.834 0.00 0.00 C+0 HETATM 84 O UNK 0 2.547 -2.715 6.072 0.00 0.00 O+0 HETATM 85 C UNK 0 0.967 -1.171 6.968 0.00 0.00 C+0 HETATM 86 O UNK 0 -0.330 -1.561 6.580 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.060 -2.537 7.213 0.00 0.00 C+0 HETATM 88 N UNK 0 -2.370 -2.911 6.804 0.00 0.00 N+0 HETATM 89 O UNK 0 -0.574 -3.142 8.200 0.00 0.00 O+0 HETATM 90 C UNK 0 1.044 0.314 7.225 0.00 0.00 C+0 HETATM 91 O UNK 0 -0.165 0.665 7.880 0.00 0.00 O+0 HETATM 92 C UNK 0 0.360 3.973 1.562 0.00 0.00 C+0 HETATM 93 C UNK 0 1.293 4.941 1.304 0.00 0.00 C+0 HETATM 94 N UNK 0 0.765 5.773 0.353 0.00 0.00 N+0 HETATM 95 C UNK 0 -0.449 5.324 0.045 0.00 0.00 C+0 HETATM 96 N UNK 0 -0.679 4.225 0.790 0.00 0.00 N+0 HETATM 97 H UNK 0 4.276 3.539 -0.641 0.00 0.00 H+0 HETATM 98 H UNK 0 4.996 2.541 0.762 0.00 0.00 H+0 HETATM 99 H UNK 0 5.984 3.045 -0.608 0.00 0.00 H+0 HETATM 100 H UNK 0 7.371 1.742 -2.883 0.00 0.00 H+0 HETATM 101 H UNK 0 6.276 3.123 -2.624 0.00 0.00 H+0 HETATM 102 H UNK 0 3.194 -2.539 -2.800 0.00 0.00 H+0 HETATM 103 H UNK 0 6.164 -2.461 -3.426 0.00 0.00 H+0 HETATM 104 H UNK 0 5.207 -3.231 -2.154 0.00 0.00 H+0 HETATM 105 H UNK 0 3.658 -4.244 -5.682 0.00 0.00 H+0 HETATM 106 H UNK 0 3.125 -5.107 -4.143 0.00 0.00 H+0 HETATM 107 H UNK 0 2.558 -2.172 -4.828 0.00 0.00 H+0 HETATM 108 H UNK 0 3.473 -1.642 -6.698 0.00 0.00 H+0 HETATM 109 H UNK 0 5.058 -2.103 -6.155 0.00 0.00 H+0 HETATM 110 H UNK 0 5.443 0.386 -5.501 0.00 0.00 H+0 HETATM 111 H UNK 0 3.779 1.831 -6.348 0.00 0.00 H+0 HETATM 112 H UNK 0 3.034 0.979 -5.104 0.00 0.00 H+0 HETATM 113 H UNK 0 3.782 0.361 -9.237 0.00 0.00 H+0 HETATM 114 H UNK 0 4.524 1.825 -8.412 0.00 0.00 H+0 HETATM 115 H UNK 0 2.729 2.901 0.944 0.00 0.00 H+0 HETATM 116 H UNK 0 1.471 0.847 2.512 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.741 0.031 2.564 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.028 -1.603 0.486 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.926 1.062 -0.647 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.460 -0.605 -1.281 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.721 -0.180 -1.146 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.639 -0.192 1.461 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.101 -1.045 -0.389 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.903 -2.463 2.494 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.621 -0.191 3.579 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.541 -1.621 4.066 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.274 -1.567 4.448 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.366 -4.163 0.918 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.468 -4.615 0.223 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.657 -5.660 -1.798 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.365 -8.367 -1.860 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.902 -7.455 -2.364 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.252 -8.298 -4.176 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.170 -6.904 -3.667 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.193 1.774 -2.830 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.919 3.055 -2.530 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.023 1.708 -1.422 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.187 2.130 -1.999 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.758 0.638 -2.882 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.029 2.000 -4.484 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.331 1.801 -4.927 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.596 4.557 -2.095 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.895 4.747 -3.392 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.587 5.946 -3.209 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.458 3.874 -4.820 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.197 5.468 -5.252 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.852 5.156 -3.552 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.307 0.429 -6.314 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.330 -4.954 -7.035 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.159 -4.962 2.400 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.856 -5.641 2.594 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.091 -7.177 2.985 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.633 -5.663 3.905 0.00 0.00 H+0 HETATM 154 H UNK 0 0.794 -6.804 2.179 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.517 2.662 2.869 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.784 3.815 3.942 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.297 6.739 5.974 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.068 7.291 3.870 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.489 6.959 4.857 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.924 5.099 3.677 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.672 5.621 7.330 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.005 3.775 6.424 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.297 3.149 7.458 0.00 0.00 H+0 HETATM 164 H UNK 0 0.594 3.579 8.495 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.754 2.271 5.411 0.00 0.00 H+0 HETATM 166 H UNK 0 0.202 0.797 5.379 0.00 0.00 H+0 HETATM 167 H UNK 0 3.248 -0.099 6.758 0.00 0.00 H+0 HETATM 168 H UNK 0 4.867 0.113 5.048 0.00 0.00 H+0 HETATM 169 H UNK 0 3.933 -0.984 3.890 0.00 0.00 H+0 HETATM 170 H UNK 0 5.538 -1.552 6.054 0.00 0.00 H+0 HETATM 171 H UNK 0 1.290 -1.583 4.908 0.00 0.00 H+0 HETATM 172 H UNK 0 1.852 -3.421 6.032 0.00 0.00 H+0 HETATM 173 H UNK 0 1.266 -1.717 7.896 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.213 -2.547 7.310 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.568 -3.569 5.995 0.00 0.00 H+0 HETATM 176 H UNK 0 1.850 0.502 7.939 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.588 -0.151 8.204 0.00 0.00 H+0 HETATM 178 H UNK 0 2.261 5.099 1.702 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.154 5.738 -0.656 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.564 3.675 0.748 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 1 3 20 CONECT 3 2 4 5 CONECT 4 3 100 101 CONECT 5 3 6 CONECT 6 5 7 19 CONECT 7 6 8 12 102 CONECT 8 7 9 103 104 CONECT 9 8 10 11 CONECT 10 9 105 106 CONECT 11 9 CONECT 12 7 13 107 CONECT 13 12 14 108 109 CONECT 14 13 15 16 110 CONECT 15 14 111 112 CONECT 16 14 17 18 CONECT 17 16 113 114 CONECT 18 16 CONECT 19 6 20 CONECT 20 19 21 2 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 115 CONECT 24 23 25 65 116 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 117 CONECT 28 27 29 30 118 CONECT 29 28 119 120 121 CONECT 30 28 31 32 122 CONECT 31 30 123 CONECT 32 30 33 34 124 CONECT 33 32 125 126 127 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 128 CONECT 37 36 38 62 129 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 130 CONECT 41 40 42 131 132 CONECT 42 41 43 133 134 CONECT 43 42 44 61 CONECT 44 43 45 CONECT 45 44 46 60 CONECT 46 45 47 59 CONECT 47 46 48 CONECT 48 47 49 58 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 135 CONECT 52 51 53 136 137 CONECT 53 52 54 138 139 CONECT 54 53 55 140 141 CONECT 55 54 56 57 CONECT 56 55 142 143 144 CONECT 57 55 145 146 147 CONECT 58 48 59 148 CONECT 59 58 46 CONECT 60 45 61 149 CONECT 61 60 43 CONECT 62 37 63 64 150 CONECT 63 62 151 152 153 CONECT 64 62 154 CONECT 65 24 66 92 155 CONECT 66 65 67 CONECT 67 66 68 76 156 CONECT 68 67 69 CONECT 69 68 70 72 157 CONECT 70 69 71 158 159 CONECT 71 70 160 CONECT 72 69 73 74 161 CONECT 73 72 162 CONECT 74 72 75 76 163 CONECT 75 74 164 CONECT 76 74 77 67 165 CONECT 77 76 78 CONECT 78 77 79 90 166 CONECT 79 78 80 CONECT 80 79 81 83 167 CONECT 81 80 82 168 169 CONECT 82 81 170 CONECT 83 80 84 85 171 CONECT 84 83 172 CONECT 85 83 86 90 173 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 174 175 CONECT 89 87 CONECT 90 85 91 78 176 CONECT 91 90 177 CONECT 92 65 93 96 CONECT 93 92 94 178 CONECT 94 93 95 CONECT 95 94 96 179 CONECT 96 95 92 180 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 4 CONECT 101 4 CONECT 102 7 CONECT 103 8 CONECT 104 8 CONECT 105 10 CONECT 106 10 CONECT 107 12 CONECT 108 13 CONECT 109 13 CONECT 110 14 CONECT 111 15 CONECT 112 15 CONECT 113 17 CONECT 114 17 CONECT 115 23 CONECT 116 24 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 29 CONECT 121 29 CONECT 122 30 CONECT 123 31 CONECT 124 32 CONECT 125 33 CONECT 126 33 CONECT 127 33 CONECT 128 36 CONECT 129 37 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 42 CONECT 134 42 CONECT 135 51 CONECT 136 52 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 54 CONECT 142 56 CONECT 143 56 CONECT 144 56 CONECT 145 57 CONECT 146 57 CONECT 147 57 CONECT 148 58 CONECT 149 60 CONECT 150 62 CONECT 151 63 CONECT 152 63 CONECT 153 63 CONECT 154 64 CONECT 155 65 CONECT 156 67 CONECT 157 69 CONECT 158 70 CONECT 159 70 CONECT 160 71 CONECT 161 72 CONECT 162 73 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 78 CONECT 167 80 CONECT 168 81 CONECT 169 81 CONECT 170 82 CONECT 171 83 CONECT 172 84 CONECT 173 85 CONECT 174 88 CONECT 175 88 CONECT 176 90 CONECT 177 91 CONECT 178 93 CONECT 179 95 CONECT 180 96 MASTER 0 0 0 0 0 0 0 0 180 0 370 0 END SMILES for NP0021345 (Bleomycin A2)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]([H])(C2=C([H])N=C([H])N2[H])[C@]([H])(N([H])C(=O)C2=NC(=NC(N([H])[H])=C2C([H])([H])[H])[C@@]([H])(N([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C2=NC(=C([H])S2)C2=NC(=C([H])S2)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[S+](C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)N([H])[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0021345 (Bleomycin A2)InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 3D Structure for NP0021345 (Bleomycin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H84N17O21S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1415.5500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1414.51843 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OYVAGSVQBOHSSS-UAPAGMARSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species Where Detected |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020036 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018738 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4574226 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C06854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Bleomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 5460769 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 3139 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
