Showing NP-Card for Bleomycin B2 (NP0021347)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:36:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021347 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bleomycin B2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bleomycin B2 is also known as bleo cell or blanoxan. Bleomycin B2 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Bleomycin B2 is found in Streptomyces verticillus and Streptomyces verticillus NIHJ 424 (FERM-P 2453 ATCC 15003). Bleomycin B2 was first documented in 1972 (PMID: 4119701). Based on a literature review very few articles have been published on bleomycin B2. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021347 (Bleomycin B2)
Mrv1652307042107593D
182187 0 0 0 0 999 V2000
-0.1994 -3.6805 -2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 -2.5634 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -2.8489 -4.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 -4.1758 -4.6520 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -1.9013 -4.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -0.6454 -4.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 0.3187 -5.2224 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2844 -0.3250 -6.4239 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2886 -1.3438 -6.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6267 -0.9978 -5.8001 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -2.5769 -6.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 1.4581 -5.6868 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.8218 1.2026 -6.5542 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3697 2.4576 -7.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7748 2.2321 -8.0933 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0978 3.5754 -6.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 4.1854 -6.2752 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 4.0558 -5.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -0.3868 -3.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -1.3031 -2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3136 -0.8746 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 0.3543 -0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 -1.4940 -0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 -1.0812 1.1682 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0201 -1.9143 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 -3.2006 1.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -1.3522 2.2647 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -2.1502 2.7947 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6472 -1.7405 4.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 -2.4983 1.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9788 -3.1899 0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5061 -1.5960 1.6178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2887 -1.0118 2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 -0.5336 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 0.6481 0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8599 -0.8275 -0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6542 0.1653 -1.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.7430 0.5119 -0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 1.5849 -2.4644 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 2.1214 -2.0753 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6763 2.8938 -3.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.7911 3.8584 -2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 3.4210 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0586 0.7951 -2.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2730 -2.8967 -2.6491 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3740 -3.2005 -1.4657 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.6757 -5.6077 -1.8121 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4719 -5.9802 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4297 -7.0169 -1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4362 -5.3514 0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 3.2267 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5404 4.4029 -1.6062 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 5.1571 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 5.1534 -2.2077 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0922 -0.3561 -3.0366 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.1283 -0.6866 2.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5618 0.5787 1.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9139 1.4123 2.7817 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9838 2.1608 2.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 3.2112 1.5976 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1521 3.9184 1.5467 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4867 4.3552 2.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 4.1961 2.2009 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3587 4.5123 3.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4755 3.4674 2.4727 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0281 3.1277 1.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 2.3201 3.3740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1498 1.6059 3.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 1.5493 5.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7047 0.3017 5.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5176 -1.3192 7.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.4017 7.7267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6638 -0.4042 8.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 1.5343 7.3073 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6533 2.5359 8.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 2.9519 9.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6738 3.9269 10.1122 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 2.4138 8.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 2.1039 6.0029 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1909 3.5144 6.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -1.6342 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5986 -3.3343 1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 -2.3200 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5735 -1.2781 2.1993 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 -3.7352 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0431 -4.7458 -4.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7934 0.4661 -7.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9390 -3.3582 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 -4.0879 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3304 -2.3138 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7721 -0.2058 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1671 -0.5026 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7525 -1.7890 3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 -1.8217 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 1.0001 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7030 1.3241 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2995 3.7023 -3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 2.2370 -4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2337 1.7108 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6664 5.3358 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6425 4.8278 4.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9825 2.8641 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2655 2.2204 5.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 -0.8012 6.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 -2.1454 7.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 -2.3734 6.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -1.0067 8.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 0.7767 8.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 0.1046 9.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8699 1.2576 7.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 3.9130 10.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 4.6637 10.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 2.1073 5.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 4.0384 5.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 -3.6015 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 -2.3169 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9627 -0.3696 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0 0 0 0
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87 92 1 0 0 0 0
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67 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
20 2 1 0 0 0 0
63 43 1 0 0 0 0
78 69 1 0 0 0 0
92 80 1 0 0 0 0
98 94 1 0 0 0 0
61 46 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
4102 1 0 0 0 0
4103 1 0 0 0 0
7104 1 1 0 0 0
8105 1 0 0 0 0
8106 1 0 0 0 0
10107 1 0 0 0 0
10108 1 0 0 0 0
12109 1 0 0 0 0
13110 1 0 0 0 0
13111 1 0 0 0 0
14112 1 6 0 0 0
15113 1 0 0 0 0
15114 1 0 0 0 0
17115 1 0 0 0 0
17116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 6 0 0 0
27119 1 0 0 0 0
28120 1 1 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
30124 1 1 0 0 0
31125 1 0 0 0 0
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33129 1 0 0 0 0
36130 1 0 0 0 0
37131 1 1 0 0 0
40132 1 0 0 0 0
41133 1 0 0 0 0
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92178 1 6 0 0 0
93179 1 0 0 0 0
95180 1 0 0 0 0
97181 1 0 0 0 0
98182 1 0 0 0 0
M END
3D MOL for NP0021347 (Bleomycin B2)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-0.1994 -3.6805 -2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 -2.5634 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -2.8489 -4.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 -4.1758 -4.6520 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -1.9013 -4.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -0.6454 -4.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 0.3187 -5.2224 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2844 -0.3250 -6.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 -1.3438 -6.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6267 -0.9978 -5.8001 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -2.5769 -6.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 1.4581 -5.6868 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 1.2026 -6.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 2.4576 -7.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7748 2.2321 -8.0933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 3.5754 -6.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 4.1854 -6.2752 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 4.0558 -5.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -0.3868 -3.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -1.3031 -2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3136 -0.8746 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 0.3543 -0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 -1.4940 -0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 -1.0812 1.1682 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0201 -1.9143 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 -3.2006 1.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -1.3522 2.2647 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -2.1502 2.7947 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6472 -1.7405 4.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 -2.4983 1.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9788 -3.1899 0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5061 -1.5960 1.6178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2887 -1.0118 2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 -0.5336 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 0.6481 0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8599 -0.8275 -0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6542 0.1653 -1.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3348 0.7764 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 0.5119 -0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 1.5849 -2.4644 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 2.1214 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 2.8938 -3.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 3.4944 -2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 3.0690 -2.6021 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2073 3.4210 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9904 -1.6018 -2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2730 -2.8967 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3740 -3.2005 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6870 -4.5576 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -5.6077 -1.8121 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4719 -5.9802 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4297 -7.0169 -1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4362 -5.3514 0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 3.2267 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5404 4.4029 -1.6062 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 5.1571 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 5.1534 -2.2077 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0922 -0.3561 -3.0366 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1586 0.7115 -4.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4545 -0.7538 -2.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 -0.6866 2.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5618 0.5787 1.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9139 1.4123 2.7817 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9838 2.1608 2.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 3.2112 1.5976 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1521 3.9184 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 4.3552 2.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 4.1961 2.2009 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3587 4.5123 3.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4755 3.4674 2.4727 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0281 3.1277 1.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 2.3201 3.3740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1498 1.6059 3.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 1.5493 5.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7047 0.3017 5.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 -0.4100 6.5730 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6781 -1.6178 7.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -1.3192 7.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.4017 7.7267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6638 -0.4042 8.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 1.5343 7.3073 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6533 2.5359 8.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 2.9519 9.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6738 3.9269 10.1122 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 2.4138 8.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 2.1039 6.0029 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1909 3.5144 6.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -1.6342 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 -2.9145 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -3.3343 1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 -2.3200 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5735 -1.2781 2.1993 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 -3.7352 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0431 -4.7458 -4.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7934 0.4661 -7.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4030 -1.6924 -5.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 0.0010 -5.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 2.1093 -6.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9082 0.3465 -7.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 0.9215 -5.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 2.8340 -7.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9812 3.0709 -8.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 1.3742 -8.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 4.8343 -5.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9301 4.0201 -7.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 -2.4956 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 -0.0673 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 -0.3251 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7520 -3.1712 2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 -2.1116 4.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5894 -2.1993 4.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 -0.6359 4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9390 -3.3582 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 -4.0879 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3304 -2.3138 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7721 -0.2058 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1671 -0.5026 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7525 -1.7890 3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 -1.8217 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 1.0001 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 1.8706 -3.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 1.3241 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 2.8153 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 3.7023 -3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 2.2370 -4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -0.5076 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6121 -1.6794 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7487 -1.4991 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0425 -3.6973 -2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 -2.9696 -3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9472 -3.2392 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 -2.4488 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 -4.7742 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 -4.5136 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9079 -7.5198 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6653 -7.2908 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2463 -4.8191 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 -5.4349 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8550 3.3215 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 5.9844 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 -1.1577 -3.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1064 0.6048 -4.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 1.7108 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 0.6871 -4.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7494 -0.8857 -3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1321 -0.8309 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 0.7839 3.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 2.9084 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 4.8091 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 3.2540 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6664 5.3358 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 5.0842 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 4.8278 4.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 4.2506 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 2.8641 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 2.8055 4.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 2.2204 5.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 -0.8012 6.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 -2.1454 7.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 -2.3734 6.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -1.0067 8.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 0.7767 8.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 0.1046 9.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8699 1.2576 7.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 3.9130 10.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 4.6637 10.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 2.1073 5.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 4.0384 5.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 -3.6015 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 -2.3169 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9627 -0.3696 2.5411 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
54 55 1 0
55 56 1 0
56 57 2 3
57 58 1 0
57 59 1 0
48 60 2 0
60 61 1 0
45 62 2 0
62 63 1 0
37 64 1 0
64 65 1 0
64 66 1 0
24 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
82 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
89 91 2 0
87 92 1 0
92 93 1 0
67 94 1 0
94 95 2 0
95 96 1 0
96 97 2 0
97 98 1 0
20 2 1 0
63 43 1 0
78 69 1 0
92 80 1 0
98 94 1 0
61 46 1 0
1 99 1 0
1100 1 0
1101 1 0
4102 1 0
4103 1 0
7104 1 1
8105 1 0
8106 1 0
10107 1 0
10108 1 0
12109 1 0
13110 1 0
13111 1 0
14112 1 6
15113 1 0
15114 1 0
17115 1 0
17116 1 0
23117 1 0
24118 1 6
27119 1 0
28120 1 1
29121 1 0
29122 1 0
29123 1 0
30124 1 1
31125 1 0
32126 1 6
33127 1 0
33128 1 0
33129 1 0
36130 1 0
37131 1 1
40132 1 0
41133 1 0
41134 1 0
42135 1 0
42136 1 0
51137 1 0
52138 1 0
52139 1 0
53140 1 0
53141 1 0
54142 1 0
54143 1 0
55144 1 0
55145 1 0
58146 1 0
58147 1 0
59148 1 0
59149 1 0
60150 1 0
62151 1 0
64152 1 6
65153 1 0
65154 1 0
65155 1 0
66156 1 0
67157 1 1
69158 1 1
71159 1 6
72160 1 0
72161 1 0
73162 1 0
74163 1 6
75164 1 0
76165 1 1
77166 1 0
78167 1 1
80168 1 1
82169 1 6
83170 1 0
83171 1 0
84172 1 0
85173 1 1
86174 1 0
87175 1 6
90176 1 0
90177 1 0
92178 1 6
93179 1 0
95180 1 0
97181 1 0
98182 1 0
M END
3D SDF for NP0021347 (Bleomycin B2)
Mrv1652307042107593D
182187 0 0 0 0 999 V2000
-0.1994 -3.6805 -2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 -2.5634 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -2.8489 -4.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 -4.1758 -4.6520 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -1.9013 -4.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -0.6454 -4.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 0.3187 -5.2224 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2844 -0.3250 -6.4239 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2886 -1.3438 -6.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6267 -0.9978 -5.8001 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -2.5769 -6.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 1.4581 -5.6868 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.8218 1.2026 -6.5542 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3697 2.4576 -7.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7748 2.2321 -8.0933 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0978 3.5754 -6.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 4.1854 -6.2752 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 4.0558 -5.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -0.3868 -3.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -1.3031 -2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3136 -0.8746 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 0.3543 -0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 -1.4940 -0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 -1.0812 1.1682 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0201 -1.9143 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 -3.2006 1.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -1.3522 2.2647 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -2.1502 2.7947 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6472 -1.7405 4.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 -2.4983 1.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9788 -3.1899 0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5061 -1.5960 1.6178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2887 -1.0118 2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 -0.5336 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 0.6481 0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8599 -0.8275 -0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6542 0.1653 -1.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3348 0.7764 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 0.5119 -0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 1.5849 -2.4644 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 2.1214 -2.0753 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6763 2.8938 -3.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3893 3.4944 -2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 3.0690 -2.6021 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 3.8584 -2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 3.4210 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 2.2465 -2.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 2.1012 -2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7825 0.8139 -2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0586 0.7951 -2.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1639 -0.4317 -2.3651 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9904 -1.6018 -2.4847 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2730 -2.8967 -2.6491 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3740 -3.2005 -1.4657 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6870 -4.5576 -1.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6757 -5.6077 -1.8121 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4719 -5.9802 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4297 -7.0169 -1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4362 -5.3514 0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 3.2267 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5404 4.4029 -1.6062 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 5.1571 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 5.1534 -2.2077 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0922 -0.3561 -3.0366 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1586 0.7115 -4.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4545 -0.7538 -2.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 -0.6866 2.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5618 0.5787 1.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9139 1.4123 2.7817 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9838 2.1608 2.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 3.2112 1.5976 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1521 3.9184 1.5467 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4867 4.3552 2.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 4.1961 2.2009 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3587 4.5123 3.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4755 3.4674 2.4727 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0281 3.1277 1.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 2.3201 3.3740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1498 1.6059 3.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 1.5493 5.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7047 0.3017 5.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 -0.4100 6.5730 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6781 -1.6178 7.1097 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5176 -1.3192 7.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.4017 7.7267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6638 -0.4042 8.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 1.5343 7.3073 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6533 2.5359 8.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 2.9519 9.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6738 3.9269 10.1122 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 2.4138 8.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 2.1039 6.0029 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1909 3.5144 6.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -1.6342 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 -2.9145 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -3.3343 1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 -2.3200 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5735 -1.2781 2.1993 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 -3.7352 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 -4.6645 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7091 -3.8669 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0431 -4.7458 -4.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2455 -4.5448 -4.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4899 0.7262 -4.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 -0.7693 -7.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 0.4661 -7.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4030 -1.6924 -5.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 0.0010 -5.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 2.1093 -6.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9082 0.3465 -7.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 0.9215 -5.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 2.8340 -7.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9812 3.0709 -8.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 1.3742 -8.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 4.8343 -5.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9301 4.0201 -7.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 -2.4956 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 -0.0673 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 -0.3251 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7520 -3.1712 2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 -2.1116 4.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5894 -2.1993 4.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 -0.6359 4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9390 -3.3582 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 -4.0879 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3304 -2.3138 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7721 -0.2058 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1671 -0.5026 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7525 -1.7890 3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 -1.8217 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 1.0001 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 1.8706 -3.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 1.3241 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 2.8153 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 3.7023 -3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 2.2370 -4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -0.5076 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6121 -1.6794 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7487 -1.4991 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0425 -3.6973 -2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 -2.9696 -3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9472 -3.2392 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 -2.4488 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 -4.7742 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 -4.5136 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9079 -7.5198 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6653 -7.2908 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2463 -4.8191 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 -5.4349 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8550 3.3215 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 5.9844 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 -1.1577 -3.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1064 0.6048 -4.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 1.7108 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 0.6871 -4.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7494 -0.8857 -3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1321 -0.8309 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 0.7839 3.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 2.9084 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 4.8091 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 3.2540 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6664 5.3358 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 5.0842 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 4.8278 4.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 4.2506 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 2.8641 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 2.8055 4.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 2.2204 5.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 -0.8012 6.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 -2.1454 7.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 -2.3734 6.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -1.0067 8.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 0.7767 8.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 0.1046 9.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8699 1.2576 7.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 3.9130 10.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 4.6637 10.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 2.1073 5.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 4.0384 5.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 -3.6015 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 -2.3169 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9627 -0.3696 2.5411 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
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 3 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
48 60 2 0 0 0 0
60 61 1 0 0 0 0
45 62 2 0 0 0 0
62 63 1 0 0 0 0
37 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
24 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
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 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
76 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
82 83 1 0 0 0 0
83 84 1 0 0 0 0
82 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 2 0 0 0 0
87 92 1 0 0 0 0
92 93 1 0 0 0 0
67 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
20 2 1 0 0 0 0
63 43 1 0 0 0 0
78 69 1 0 0 0 0
92 80 1 0 0 0 0
98 94 1 0 0 0 0
61 46 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
4102 1 0 0 0 0
4103 1 0 0 0 0
7104 1 1 0 0 0
8105 1 0 0 0 0
8106 1 0 0 0 0
10107 1 0 0 0 0
10108 1 0 0 0 0
12109 1 0 0 0 0
13110 1 0 0 0 0
13111 1 0 0 0 0
14112 1 6 0 0 0
15113 1 0 0 0 0
15114 1 0 0 0 0
17115 1 0 0 0 0
17116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 6 0 0 0
27119 1 0 0 0 0
28120 1 1 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
30124 1 1 0 0 0
31125 1 0 0 0 0
32126 1 6 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
33129 1 0 0 0 0
36130 1 0 0 0 0
37131 1 1 0 0 0
40132 1 0 0 0 0
41133 1 0 0 0 0
41134 1 0 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
51137 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
53140 1 0 0 0 0
53141 1 0 0 0 0
54142 1 0 0 0 0
54143 1 0 0 0 0
55144 1 0 0 0 0
55145 1 0 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 0 0 0 0
62151 1 0 0 0 0
64152 1 6 0 0 0
65153 1 0 0 0 0
65154 1 0 0 0 0
65155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 1 0 0 0
69158 1 1 0 0 0
71159 1 6 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
73162 1 0 0 0 0
74163 1 6 0 0 0
75164 1 0 0 0 0
76165 1 1 0 0 0
77166 1 0 0 0 0
78167 1 1 0 0 0
80168 1 1 0 0 0
82169 1 6 0 0 0
83170 1 0 0 0 0
83171 1 0 0 0 0
84172 1 0 0 0 0
85173 1 1 0 0 0
86174 1 0 0 0 0
87175 1 6 0 0 0
90176 1 0 0 0 0
90177 1 0 0 0 0
92178 1 6 0 0 0
93179 1 0 0 0 0
95180 1 0 0 0 0
97181 1 0 0 0 0
98182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021347
> <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])C([H])([H])N=C(N([H])[H])N([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/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1
> <INCHI_KEY>
NBLHOLNNKJBEDC-XOGQCRKLSA-N
> <FORMULA>
C55H84N20O21S2
> <MOLECULAR_WEIGHT>
1425.52
> <EXACT_MASS>
1424.556132153
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
138.39972999481404
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-[(2-{4-[4-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
> <ALOGPS_LOGP>
-1.36
> <JCHEM_LOGP>
-10.205948289758174
> <ALOGPS_LOGS>
-4.28
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
12.053127683987226
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.523480690082879
> <JCHEM_PKA_STRONGEST_BASIC>
10.972367212135124
> <JCHEM_POLAR_SURFACE_AREA>
691.47
> <JCHEM_REFRACTIVITY>
346.6922999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-[(2-{4-[4-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021347 (Bleomycin B2)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-0.1994 -3.6805 -2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 -2.5634 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -2.8489 -4.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 -4.1758 -4.6520 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -1.9013 -4.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -0.6454 -4.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 0.3187 -5.2224 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2844 -0.3250 -6.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 -1.3438 -6.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6267 -0.9978 -5.8001 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -2.5769 -6.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 1.4581 -5.6868 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 1.2026 -6.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 2.4576 -7.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7748 2.2321 -8.0933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 3.5754 -6.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 4.1854 -6.2752 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 4.0558 -5.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -0.3868 -3.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -1.3031 -2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3136 -0.8746 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 0.3543 -0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 -1.4940 -0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 -1.0812 1.1682 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0201 -1.9143 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 -3.2006 1.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -1.3522 2.2647 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -2.1502 2.7947 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6472 -1.7405 4.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 -2.4983 1.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9788 -3.1899 0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5061 -1.5960 1.6178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2887 -1.0118 2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 -0.5336 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 0.6481 0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8599 -0.8275 -0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6542 0.1653 -1.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3348 0.7764 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 0.5119 -0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 1.5849 -2.4644 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 2.1214 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 2.8938 -3.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 3.4944 -2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 3.0690 -2.6021 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 3.8584 -2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 3.4210 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 2.2465 -2.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 2.1012 -2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7825 0.8139 -2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0586 0.7951 -2.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1639 -0.4317 -2.3651 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9904 -1.6018 -2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3740 -3.2005 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021347 (Bleomycin B2)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -0.199 -3.680 -2.134 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.760 -2.563 -2.876 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.289 -2.849 -4.147 0.00 0.00 C+0 HETATM 4 N UNK 0 -1.205 -4.176 -4.652 0.00 0.00 N+0 HETATM 5 N UNK 0 -1.856 -1.901 -4.869 0.00 0.00 N+0 HETATM 6 C UNK 0 -1.926 -0.645 -4.377 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.632 0.319 -5.222 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.284 -0.325 -6.424 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.289 -1.344 -6.131 0.00 0.00 C+0 HETATM 10 N UNK 0 -5.627 -0.998 -5.800 0.00 0.00 N+0 HETATM 11 O UNK 0 -4.028 -2.577 -6.154 0.00 0.00 O+0 HETATM 12 N UNK 0 -1.923 1.458 -5.687 0.00 0.00 N+0 HETATM 13 C UNK 0 -0.822 1.203 -6.554 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.370 2.458 -7.234 0.00 0.00 C+0 HETATM 15 N UNK 0 0.775 2.232 -8.093 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.098 3.575 -6.327 0.00 0.00 C+0 HETATM 17 N UNK 0 1.189 4.185 -6.275 0.00 0.00 N+0 HETATM 18 O UNK 0 -0.983 4.056 -5.548 0.00 0.00 O+0 HETATM 19 N UNK 0 -1.429 -0.387 -3.190 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.818 -1.303 -2.358 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.314 -0.875 -1.085 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.614 0.354 -0.783 0.00 0.00 O+0 HETATM 23 N UNK 0 0.423 -1.494 -0.114 0.00 0.00 N+0 HETATM 24 C UNK 0 0.932 -1.081 1.168 0.00 0.00 C+0 HETATM 25 C UNK 0 2.020 -1.914 1.671 0.00 0.00 C+0 HETATM 26 O UNK 0 2.030 -3.201 1.637 0.00 0.00 O+0 HETATM 27 N UNK 0 3.213 -1.352 2.265 0.00 0.00 N+0 HETATM 28 C UNK 0 4.274 -2.150 2.795 0.00 0.00 C+0 HETATM 29 C UNK 0 4.647 -1.740 4.212 0.00 0.00 C+0 HETATM 30 C UNK 0 5.426 -2.498 1.962 0.00 0.00 C+0 HETATM 31 O UNK 0 4.979 -3.190 0.821 0.00 0.00 O+0 HETATM 32 C UNK 0 6.506 -1.596 1.618 0.00 0.00 C+0 HETATM 33 C UNK 0 7.289 -1.012 2.799 0.00 0.00 C+0 HETATM 34 C UNK 0 6.313 -0.534 0.631 0.00 0.00 C+0 HETATM 35 O UNK 0 6.554 0.648 0.929 0.00 0.00 O+0 HETATM 36 N UNK 0 5.860 -0.828 -0.661 0.00 0.00 N+0 HETATM 37 C UNK 0 5.654 0.165 -1.733 0.00 0.00 C+0 HETATM 38 C UNK 0 4.335 0.776 -1.587 0.00 0.00 C+0 HETATM 39 O UNK 0 3.743 0.512 -0.470 0.00 0.00 O+0 HETATM 40 N UNK 0 3.648 1.585 -2.464 0.00 0.00 N+0 HETATM 41 C UNK 0 2.324 2.121 -2.075 0.00 0.00 C+0 HETATM 42 C UNK 0 1.676 2.894 -3.162 0.00 0.00 C+0 HETATM 43 C UNK 0 0.389 3.494 -2.699 0.00 0.00 C+0 HETATM 44 N UNK 0 -0.838 3.069 -2.602 0.00 0.00 N+0 HETATM 45 C UNK 0 -1.791 3.858 -2.215 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.207 3.421 -2.046 0.00 0.00 C+0 HETATM 47 N UNK 0 -3.780 2.247 -2.217 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.052 2.101 -2.042 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.782 0.814 -2.179 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.059 0.795 -2.128 0.00 0.00 O+0 HETATM 51 N UNK 0 -5.164 -0.432 -2.365 0.00 0.00 N+0 HETATM 52 C UNK 0 -5.990 -1.602 -2.485 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.273 -2.897 -2.649 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.374 -3.200 -1.466 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.687 -4.558 -1.675 0.00 0.00 C+0 HETATM 56 N UNK 0 -4.676 -5.608 -1.812 0.00 0.00 N+0 HETATM 57 C UNK 0 -5.472 -5.980 -0.896 0.00 0.00 C+0 HETATM 58 N UNK 0 -6.430 -7.017 -1.070 0.00 0.00 N+0 HETATM 59 N UNK 0 -5.436 -5.351 0.373 0.00 0.00 N+0 HETATM 60 C UNK 0 -5.770 3.227 -1.671 0.00 0.00 C+0 HETATM 61 S UNK 0 -4.540 4.403 -1.606 0.00 0.00 S+0 HETATM 62 C UNK 0 -1.449 5.157 -1.914 0.00 0.00 C+0 HETATM 63 S UNK 0 0.231 5.153 -2.208 0.00 0.00 S+0 HETATM 64 C UNK 0 6.092 -0.356 -3.037 0.00 0.00 C+0 HETATM 65 C UNK 0 6.159 0.712 -4.136 0.00 0.00 C+0 HETATM 66 O UNK 0 7.455 -0.754 -2.915 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.128 -0.687 2.151 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.562 0.579 1.792 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.914 1.412 2.782 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.984 2.161 2.480 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.798 3.211 1.598 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.152 3.918 1.547 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.487 4.355 2.846 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.855 4.196 2.201 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.359 4.512 3.472 0.00 0.00 O+0 HETATM 76 C UNK 0 0.476 3.467 2.473 0.00 0.00 C+0 HETATM 77 O UNK 0 1.028 3.128 1.268 0.00 0.00 O+0 HETATM 78 C UNK 0 0.195 2.320 3.374 0.00 0.00 C+0 HETATM 79 O UNK 0 1.150 1.606 3.941 0.00 0.00 O+0 HETATM 80 C UNK 0 1.145 1.549 5.347 0.00 0.00 C+0 HETATM 81 O UNK 0 0.705 0.302 5.660 0.00 0.00 O+0 HETATM 82 C UNK 0 1.393 -0.410 6.573 0.00 0.00 C+0 HETATM 83 C UNK 0 0.678 -1.618 7.110 0.00 0.00 C+0 HETATM 84 O UNK 0 -0.518 -1.319 7.748 0.00 0.00 O+0 HETATM 85 C UNK 0 1.919 0.402 7.727 0.00 0.00 C+0 HETATM 86 O UNK 0 2.664 -0.404 8.611 0.00 0.00 O+0 HETATM 87 C UNK 0 2.783 1.534 7.307 0.00 0.00 C+0 HETATM 88 O UNK 0 2.653 2.536 8.335 0.00 0.00 O+0 HETATM 89 C UNK 0 3.724 2.952 9.082 0.00 0.00 C+0 HETATM 90 N UNK 0 3.674 3.927 10.112 0.00 0.00 N+0 HETATM 91 O UNK 0 4.849 2.414 8.827 0.00 0.00 O+0 HETATM 92 C UNK 0 2.335 2.104 6.003 0.00 0.00 C+0 HETATM 93 O UNK 0 2.191 3.514 6.222 0.00 0.00 O+0 HETATM 94 C UNK 0 -1.296 -1.634 1.957 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.287 -2.914 1.528 0.00 0.00 C+0 HETATM 96 N UNK 0 -2.599 -3.334 1.512 0.00 0.00 N+0 HETATM 97 C UNK 0 -3.371 -2.320 1.927 0.00 0.00 C+0 HETATM 98 N UNK 0 -2.574 -1.278 2.199 0.00 0.00 N+0 HETATM 99 H UNK 0 0.875 -3.735 -2.152 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.502 -4.665 -2.659 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.709 -3.867 -1.141 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.043 -4.746 -4.858 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.246 -4.545 -4.804 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.490 0.726 -4.604 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.528 -0.769 -7.113 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.793 0.466 -7.034 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.403 -1.692 -5.723 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.877 0.001 -5.618 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.623 2.109 -6.114 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.908 0.347 -7.228 0.00 0.00 H+0 HETATM 111 H UNK 0 0.044 0.922 -5.863 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.210 2.834 -7.918 0.00 0.00 H+0 HETATM 113 H UNK 0 0.981 3.071 -8.649 0.00 0.00 H+0 HETATM 114 H UNK 0 0.594 1.374 -8.669 0.00 0.00 H+0 HETATM 115 H UNK 0 1.463 4.834 -5.499 0.00 0.00 H+0 HETATM 116 H UNK 0 1.930 4.020 -7.005 0.00 0.00 H+0 HETATM 117 H UNK 0 0.746 -2.496 -0.337 0.00 0.00 H+0 HETATM 118 H UNK 0 1.461 -0.067 0.866 0.00 0.00 H+0 HETATM 119 H UNK 0 3.259 -0.325 2.284 0.00 0.00 H+0 HETATM 120 H UNK 0 3.752 -3.171 2.964 0.00 0.00 H+0 HETATM 121 H UNK 0 3.878 -2.112 4.929 0.00 0.00 H+0 HETATM 122 H UNK 0 5.589 -2.199 4.507 0.00 0.00 H+0 HETATM 123 H UNK 0 4.612 -0.636 4.244 0.00 0.00 H+0 HETATM 124 H UNK 0 5.939 -3.358 2.550 0.00 0.00 H+0 HETATM 125 H UNK 0 4.618 -4.088 1.079 0.00 0.00 H+0 HETATM 126 H UNK 0 7.330 -2.314 1.179 0.00 0.00 H+0 HETATM 127 H UNK 0 6.772 -0.206 3.312 0.00 0.00 H+0 HETATM 128 H UNK 0 8.167 -0.503 2.287 0.00 0.00 H+0 HETATM 129 H UNK 0 7.753 -1.789 3.421 0.00 0.00 H+0 HETATM 130 H UNK 0 5.638 -1.822 -0.912 0.00 0.00 H+0 HETATM 131 H UNK 0 6.371 1.000 -1.418 0.00 0.00 H+0 HETATM 132 H UNK 0 3.957 1.871 -3.394 0.00 0.00 H+0 HETATM 133 H UNK 0 1.703 1.324 -1.653 0.00 0.00 H+0 HETATM 134 H UNK 0 2.546 2.815 -1.232 0.00 0.00 H+0 HETATM 135 H UNK 0 2.300 3.702 -3.573 0.00 0.00 H+0 HETATM 136 H UNK 0 1.436 2.237 -4.053 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.144 -0.508 -2.417 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.612 -1.679 -1.552 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.749 -1.499 -3.296 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.043 -3.697 -2.700 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.655 -2.970 -3.544 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.947 -3.239 -0.541 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.574 -2.449 -1.347 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.013 -4.774 -0.828 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.038 -4.514 -2.572 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.908 -7.520 -0.304 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.665 -7.291 -2.051 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.246 -4.819 0.713 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.586 -5.435 0.953 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.855 3.321 -1.471 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.107 5.984 -1.570 0.00 0.00 H+0 HETATM 152 H UNK 0 5.450 -1.158 -3.381 0.00 0.00 H+0 HETATM 153 H UNK 0 7.106 0.605 -4.723 0.00 0.00 H+0 HETATM 154 H UNK 0 6.234 1.711 -3.670 0.00 0.00 H+0 HETATM 155 H UNK 0 5.320 0.687 -4.823 0.00 0.00 H+0 HETATM 156 H UNK 0 7.749 -0.886 -3.868 0.00 0.00 H+0 HETATM 157 H UNK 0 0.132 -0.831 3.176 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.130 0.784 3.674 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.440 2.908 0.616 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.128 4.809 0.927 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.965 3.254 1.236 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.666 5.336 2.843 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.638 5.084 1.608 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.643 4.828 4.073 0.00 0.00 H+0 HETATM 165 H UNK 0 1.069 4.251 3.014 0.00 0.00 H+0 HETATM 166 H UNK 0 1.982 2.864 1.454 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.403 2.805 4.232 0.00 0.00 H+0 HETATM 168 H UNK 0 0.266 2.220 5.614 0.00 0.00 H+0 HETATM 169 H UNK 0 2.314 -0.801 6.052 0.00 0.00 H+0 HETATM 170 H UNK 0 1.362 -2.145 7.842 0.00 0.00 H+0 HETATM 171 H UNK 0 0.451 -2.373 6.328 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.423 -1.007 8.671 0.00 0.00 H+0 HETATM 173 H UNK 0 1.066 0.777 8.339 0.00 0.00 H+0 HETATM 174 H UNK 0 3.139 0.105 9.284 0.00 0.00 H+0 HETATM 175 H UNK 0 3.870 1.258 7.301 0.00 0.00 H+0 HETATM 176 H UNK 0 4.360 3.913 10.914 0.00 0.00 H+0 HETATM 177 H UNK 0 2.939 4.664 10.063 0.00 0.00 H+0 HETATM 178 H UNK 0 3.252 2.107 5.306 0.00 0.00 H+0 HETATM 179 H UNK 0 2.502 4.038 5.466 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.535 -3.602 1.231 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.469 -2.317 2.029 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.963 -0.370 2.541 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 20 CONECT 3 2 4 5 CONECT 4 3 102 103 CONECT 5 3 6 CONECT 6 5 7 19 CONECT 7 6 8 12 104 CONECT 8 7 9 105 106 CONECT 9 8 10 11 CONECT 10 9 107 108 CONECT 11 9 CONECT 12 7 13 109 CONECT 13 12 14 110 111 CONECT 14 13 15 16 112 CONECT 15 14 113 114 CONECT 16 14 17 18 CONECT 17 16 115 116 CONECT 18 16 CONECT 19 6 20 CONECT 20 19 21 2 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 117 CONECT 24 23 25 67 118 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 119 CONECT 28 27 29 30 120 CONECT 29 28 121 122 123 CONECT 30 28 31 32 124 CONECT 31 30 125 CONECT 32 30 33 34 126 CONECT 33 32 127 128 129 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 130 CONECT 37 36 38 64 131 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 132 CONECT 41 40 42 133 134 CONECT 42 41 43 135 136 CONECT 43 42 44 63 CONECT 44 43 45 CONECT 45 44 46 62 CONECT 46 45 47 61 CONECT 47 46 48 CONECT 48 47 49 60 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 137 CONECT 52 51 53 138 139 CONECT 53 52 54 140 141 CONECT 54 53 55 142 143 CONECT 55 54 56 144 145 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 146 147 CONECT 59 57 148 149 CONECT 60 48 61 150 CONECT 61 60 46 CONECT 62 45 63 151 CONECT 63 62 43 CONECT 64 37 65 66 152 CONECT 65 64 153 154 155 CONECT 66 64 156 CONECT 67 24 68 94 157 CONECT 68 67 69 CONECT 69 68 70 78 158 CONECT 70 69 71 CONECT 71 70 72 74 159 CONECT 72 71 73 160 161 CONECT 73 72 162 CONECT 74 71 75 76 163 CONECT 75 74 164 CONECT 76 74 77 78 165 CONECT 77 76 166 CONECT 78 76 79 69 167 CONECT 79 78 80 CONECT 80 79 81 92 168 CONECT 81 80 82 CONECT 82 81 83 85 169 CONECT 83 82 84 170 171 CONECT 84 83 172 CONECT 85 82 86 87 173 CONECT 86 85 174 CONECT 87 85 88 92 175 CONECT 88 87 89 CONECT 89 88 90 91 CONECT 90 89 176 177 CONECT 91 89 CONECT 92 87 93 80 178 CONECT 93 92 179 CONECT 94 67 95 98 CONECT 95 94 96 180 CONECT 96 95 97 CONECT 97 96 98 181 CONECT 98 97 94 182 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 4 CONECT 103 4 CONECT 104 7 CONECT 105 8 CONECT 106 8 CONECT 107 10 CONECT 108 10 CONECT 109 12 CONECT 110 13 CONECT 111 13 CONECT 112 14 CONECT 113 15 CONECT 114 15 CONECT 115 17 CONECT 116 17 CONECT 117 23 CONECT 118 24 CONECT 119 27 CONECT 120 28 CONECT 121 29 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 31 CONECT 126 32 CONECT 127 33 CONECT 128 33 CONECT 129 33 CONECT 130 36 CONECT 131 37 CONECT 132 40 CONECT 133 41 CONECT 134 41 CONECT 135 42 CONECT 136 42 CONECT 137 51 CONECT 138 52 CONECT 139 52 CONECT 140 53 CONECT 141 53 CONECT 142 54 CONECT 143 54 CONECT 144 55 CONECT 145 55 CONECT 146 58 CONECT 147 58 CONECT 148 59 CONECT 149 59 CONECT 150 60 CONECT 151 62 CONECT 152 64 CONECT 153 65 CONECT 154 65 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 69 CONECT 159 71 CONECT 160 72 CONECT 161 72 CONECT 162 73 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 80 CONECT 169 82 CONECT 170 83 CONECT 171 83 CONECT 172 84 CONECT 173 85 CONECT 174 86 CONECT 175 87 CONECT 176 90 CONECT 177 90 CONECT 178 92 CONECT 179 93 CONECT 180 95 CONECT 181 97 CONECT 182 98 MASTER 0 0 0 0 0 0 0 0 182 0 374 0 END SMILES for NP0021347 (Bleomycin B2)[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])C([H])([H])N=C(N([H])[H])N([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 NP0021347 (Bleomycin B2)InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 3D Structure for NP0021347 (Bleomycin B2) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H84N20O21S2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1425.5200 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1424.55613 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-[(2-{4-[4-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-[(2-{4-[4-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)NCCCCN=C(N)N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NBLHOLNNKJBEDC-XOGQCRKLSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as hybrid glycopeptides. These are compounds containing a carbohydrate component linked to a hybrid peptide component. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid glycopeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020040 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018853 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4593381 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C01895 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 5496540 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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