Showing NP-Card for Bleomycin A2 (NP0021345)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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). Bleomycin A2 was first documented in 1972 (PMID: 4119701). Based on a literature review a small amount 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
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-1.9295 -3.0286 1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8957 -6.8497 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-3.6158 -5.2629 -6.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-3.6385 -0.1924 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9034 -2.4629 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5413 -1.6208 4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3664 -4.1631 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6565 -5.6601 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9015 -7.4552 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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-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
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12 13 1 0 0 0 0
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20 2 1 0 0 0 0
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7102 1 1 0 0 0
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10105 1 0 0 0 0
10106 1 0 0 0 0
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14110 1 1 0 0 0
15111 1 0 0 0 0
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17113 1 0 0 0 0
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23115 1 0 0 0 0
24116 1 1 0 0 0
27117 1 0 0 0 0
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30122 1 1 0 0 0
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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
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-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
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-1.9295 -3.0286 1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9407 -6.1077 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0901 1.9222 -2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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-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
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-0.7913 -5.7354 1.9484 C 0 0 1 0 0 0 0 0 0 0 0 0
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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 |
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | 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 |
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