Showing NP-Card for Bleomycin A2'-C (NP0021350)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:36:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021350 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bleomycin A2'-C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bleomycin A2'-C is found in Streptomyces, Streptomyces verticillus and Streptomyces verticillus NIHJ 424 (FERM-P 2453 ATCC 15003). Based on a literature review very few articles have been published on Bleomycin A2'-C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021350 (Bleomycin A2'-C)
Mrv1652307042107593D
176182 0 0 0 0 999 V2000
-1.2410 -3.7536 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -3.5812 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 -4.6815 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 -5.9501 -0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -4.5060 -2.1934 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -3.3394 -2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 -3.1563 -4.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6176 -2.9950 -4.4348 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3527 -4.1724 -3.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -5.0628 -4.8340 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 -4.4173 -2.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4623 -4.0924 -5.1265 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -4.0041 -6.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5130 -4.1245 -7.4472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2062 -5.4031 -7.3803 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.1326 -4.0849 -8.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -5.1938 -9.6806 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -3.0790 -9.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6240 -2.2933 -2.1377 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 -2.3762 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -1.1898 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 -1.2846 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.1054 -0.7537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 1.3000 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8113 2.0150 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 1.8639 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 2.8475 1.6640 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 3.5174 2.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1155 4.7733 2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1342 2.6896 3.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5065 1.4718 2.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 3.5424 3.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9541 3.6855 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 2.9484 4.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 2.4823 3.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 2.8325 5.4886 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 2.1930 6.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9296 1.1316 7.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 1.2950 7.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5347 -0.1607 7.0707 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -1.2520 7.8852 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8426 -2.4895 7.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2871 -3.6840 8.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 -4.3534 7.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 -5.3711 8.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -6.0633 8.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 -5.7130 7.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 -6.3631 7.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 -5.9406 5.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -5.0120 5.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -6.5423 5.8303 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -6.0908 4.8122 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8874 -4.6535 5.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8223 -4.0294 4.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3953 -4.5564 3.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1752 -3.6160 2.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1004 -2.4991 3.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2736 -2.7621 4.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 -7.4131 7.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 -7.3769 8.9305 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 -5.7267 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 -4.5189 9.6263 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 3.2553 6.9259 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9381 4.1680 5.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 3.9909 7.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 2.1203 -1.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3893 2.4644 -2.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 3.8282 -2.4309 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6439 4.3921 -1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 5.7445 -1.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7519 6.4980 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9298 6.3162 -1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 6.2993 -2.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9790 7.2418 -3.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 5.2281 -3.6626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4500 4.6071 -3.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 4.1631 -3.7353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7051 4.5305 -4.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 3.7946 -5.9618 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7506 4.6590 -6.7929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6598 4.2285 -8.0874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0550 2.9273 -8.3043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3784 2.9724 -7.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 4.1821 -8.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4631 5.5014 -9.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0313 3.4712 -7.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4979 2.3738 -8.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 2.2953 -9.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2261 1.2038 -9.9257 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 3.2795 -8.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 3.1206 -6.5107 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7153 3.4575 -5.6338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 1.2832 -2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 0.2837 -2.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 -0.1493 -3.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4108 0.5648 -2.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 1.4575 -1.8505 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -3.5689 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 -4.8086 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -3.0371 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 -6.5564 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -6.2519 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 -2.1050 -4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 -2.1345 -3.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -2.6929 -5.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8235 -4.7686 -5.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 -6.0109 -4.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1008 -4.7622 -4.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 -3.0612 -6.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 -4.8107 -6.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 -3.2883 -7.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -6.2141 -7.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 -5.3992 -8.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -5.5792 -9.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -5.6749 -10.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 0.2246 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6714 1.0358 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7994 2.9969 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 3.6685 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 4.7884 3.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 5.6414 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 4.8865 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 2.4878 4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 0.7480 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 4.5275 3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 3.6411 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 2.8036 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 4.6484 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 3.2015 5.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1914 1.7766 5.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 -0.2960 6.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 -0.9690 8.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -1.3835 7.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 -2.3817 7.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8801 -2.6527 6.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 -7.3265 6.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4726 -6.6751 4.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 -6.2386 3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 -4.0511 5.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4086 -4.6744 6.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -5.5517 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6193 -1.5873 3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 -2.0700 5.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 -8.0876 7.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -6.5563 10.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0720 2.7725 7.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 4.5377 5.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4938 4.9745 6.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6816 3.5275 5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0714 4.7720 8.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9718 3.0261 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4096 4.2116 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 5.9801 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9535 6.2894 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 7.5895 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 6.9190 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 6.8688 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 7.4800 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3321 5.6716 -4.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2065 5.1254 -3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 3.2677 -4.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 3.0463 -5.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 5.0024 -8.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4295 2.0724 -7.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1348 2.7920 -9.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 2.8560 -6.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 3.6872 -9.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7661 6.1353 -8.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 4.1772 -7.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 0.8549 -10.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1140 0.7386 -9.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 2.0050 -6.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 4.2216 -6.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3386 -0.0894 -3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4879 0.4477 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2996 2.1389 -1.2188 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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8 9 1 0 0 0 0
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14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
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21 22 2 0 0 0 0
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36 37 1 0 0 0 0
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86 91 1 0 0 0 0
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66 93 1 0 0 0 0
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95 96 2 0 0 0 0
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20 2 1 0 0 0 0
62 43 1 0 0 0 0
77 68 1 0 0 0 0
91 79 1 0 0 0 0
97 93 1 0 0 0 0
60 46 1 0 0 0 0
58 54 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
4101 1 0 0 0 0
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12108 1 0 0 0 0
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13110 1 0 0 0 0
14111 1 6 0 0 0
15112 1 0 0 0 0
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17114 1 0 0 0 0
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23116 1 0 0 0 0
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30123 1 1 0 0 0
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36129 1 0 0 0 0
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91172 1 6 0 0 0
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96175 1 0 0 0 0
97176 1 0 0 0 0
M END
3D MOL for NP0021350 (Bleomycin A2'-C)
RDKit 3D
176182 0 0 0 0 0 0 0 0999 V2000
-1.2410 -3.7536 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -3.5812 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 -4.6815 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 -5.9501 -0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -4.5060 -2.1934 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -3.3394 -2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 -3.1563 -4.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6176 -2.9950 -4.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 -4.1724 -3.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -5.0628 -4.8340 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 -4.4173 -2.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4623 -4.0924 -5.1265 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -4.0041 -6.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -4.1245 -7.4472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2062 -5.4031 -7.3803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -4.0849 -8.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -5.1938 -9.6806 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -3.0790 -9.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6240 -2.2933 -2.1377 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 -2.3762 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -1.1898 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 -1.2846 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.1054 -0.7537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 1.3000 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8113 2.0150 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 1.8639 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 2.8475 1.6640 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 3.5174 2.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1155 4.7733 2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1342 2.6896 3.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5065 1.4718 2.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 3.5424 3.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9541 3.6855 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 2.9484 4.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 2.4823 3.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 2.8325 5.4886 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 2.1930 6.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9296 1.1316 7.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 1.2950 7.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5347 -0.1607 7.0707 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -1.2520 7.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2035 -4.3534 7.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 -5.3711 8.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -6.0633 8.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 -5.7130 7.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 -6.3631 7.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5392 -6.0908 4.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8874 -4.6535 5.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 -4.0294 4.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3953 -4.5564 3.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1752 -3.6160 2.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1004 -2.4991 3.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2736 -2.7621 4.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 -7.4131 7.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 -7.3769 8.9305 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 -5.7267 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 -4.5189 9.6263 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 3.2553 6.9259 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9381 4.1680 5.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 3.9909 7.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 2.1203 -1.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3893 2.4644 -2.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 3.8282 -2.4309 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6439 4.3921 -1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2406 5.2281 -3.6626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4500 4.6071 -3.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2229 -3.2883 -7.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -6.2141 -7.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 -5.3992 -8.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -5.5792 -9.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -5.6749 -10.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 0.2246 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9541 3.6685 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 4.7884 3.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 5.6414 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 4.8865 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 2.4878 4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 0.7480 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 4.5275 3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 3.6411 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 2.8036 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 4.6484 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 3.2015 5.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1914 1.7766 5.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 -0.2960 6.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 -0.9690 8.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -1.3835 7.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 -2.3817 7.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8801 -2.6527 6.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9874 -4.0511 5.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2775 -5.5517 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6193 -1.5873 3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 -2.0700 5.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 -8.0876 7.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -6.5563 10.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0720 2.7725 7.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 4.5377 5.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4938 4.9745 6.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6816 3.5275 5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0714 4.7720 8.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9718 3.0261 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4096 4.2116 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 5.9801 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9535 6.2894 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9008 6.8688 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3321 5.6716 -4.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2065 5.1254 -3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1348 2.7920 -9.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 2.8560 -6.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2996 2.1389 -1.2188 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 2 0
55 56 1 0
56 57 2 0
57 58 1 0
48 59 2 0
59 60 1 0
45 61 2 0
61 62 1 0
37 63 1 0
63 64 1 0
63 65 1 0
24 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
81 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
86 91 1 0
91 92 1 0
66 93 1 0
93 94 2 0
94 95 1 0
95 96 2 0
96 97 1 0
20 2 1 0
62 43 1 0
77 68 1 0
91 79 1 0
97 93 1 0
60 46 1 0
58 54 1 0
1 98 1 0
1 99 1 0
1100 1 0
4101 1 0
4102 1 0
7103 1 6
8104 1 0
8105 1 0
10106 1 0
10107 1 0
12108 1 0
13109 1 0
13110 1 0
14111 1 6
15112 1 0
15113 1 0
17114 1 0
17115 1 0
23116 1 0
24117 1 1
27118 1 0
28119 1 6
29120 1 0
29121 1 0
29122 1 0
30123 1 1
31124 1 0
32125 1 1
33126 1 0
33127 1 0
33128 1 0
36129 1 0
37130 1 6
40131 1 0
41132 1 0
41133 1 0
42134 1 0
42135 1 0
51136 1 0
52137 1 0
52138 1 0
53139 1 0
53140 1 0
55141 1 0
57142 1 0
58143 1 0
59144 1 0
61145 1 0
63146 1 1
64147 1 0
64148 1 0
64149 1 0
65150 1 0
66151 1 1
68152 1 6
70153 1 1
71154 1 0
71155 1 0
72156 1 0
73157 1 1
74158 1 0
75159 1 6
76160 1 0
77161 1 6
79162 1 1
81163 1 6
82164 1 0
82165 1 0
83166 1 0
84167 1 6
85168 1 0
86169 1 1
89170 1 0
89171 1 0
91172 1 6
92173 1 0
94174 1 0
96175 1 0
97176 1 0
M END
3D SDF for NP0021350 (Bleomycin A2'-C)
Mrv1652307042107593D
176182 0 0 0 0 999 V2000
-1.2410 -3.7536 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -3.5812 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 -4.6815 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 -5.9501 -0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -4.5060 -2.1934 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -3.3394 -2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 -3.1563 -4.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6176 -2.9950 -4.4348 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3527 -4.1724 -3.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -5.0628 -4.8340 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 -4.4173 -2.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4623 -4.0924 -5.1265 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -4.0041 -6.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5130 -4.1245 -7.4472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2062 -5.4031 -7.3803 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.1326 -4.0849 -8.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -5.1938 -9.6806 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -3.0790 -9.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6240 -2.2933 -2.1377 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 -2.3762 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -1.1898 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 -1.2846 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.1054 -0.7537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 1.3000 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8113 2.0150 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 1.8639 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 2.8475 1.6640 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 3.5174 2.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1155 4.7733 2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1342 2.6896 3.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5065 1.4718 2.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 3.5424 3.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9541 3.6855 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 2.9484 4.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 2.4823 3.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 2.8325 5.4886 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 2.1930 6.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9296 1.1316 7.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 1.2950 7.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5347 -0.1607 7.0707 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -1.2520 7.8852 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8426 -2.4895 7.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2871 -3.6840 8.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 -4.3534 7.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 -5.3711 8.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -6.0633 8.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 -5.7130 7.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 -6.3631 7.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 -5.9406 5.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -5.0120 5.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -6.5423 5.8303 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -6.0908 4.8122 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8874 -4.6535 5.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8223 -4.0294 4.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3953 -4.5564 3.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1752 -3.6160 2.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1004 -2.4991 3.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2736 -2.7621 4.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 -7.4131 7.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 -7.3769 8.9305 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 -5.7267 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 -4.5189 9.6263 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 3.2553 6.9259 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9381 4.1680 5.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 3.9909 7.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 2.1203 -1.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3893 2.4644 -2.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 3.8282 -2.4309 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6439 4.3921 -1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 5.7445 -1.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7519 6.4980 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9298 6.3162 -1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 6.2993 -2.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9790 7.2418 -3.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 5.2281 -3.6626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4500 4.6071 -3.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 4.1631 -3.7353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7051 4.5305 -4.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 3.7946 -5.9618 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7506 4.6590 -6.7929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6598 4.2285 -8.0874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0550 2.9273 -8.3043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3784 2.9724 -7.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 4.1821 -8.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4631 5.5014 -9.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0313 3.4712 -7.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4979 2.3738 -8.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 2.2953 -9.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2261 1.2038 -9.9257 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 3.2795 -8.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 3.1206 -6.5107 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7153 3.4575 -5.6338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 1.2832 -2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 0.2837 -2.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 -0.1493 -3.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4108 0.5648 -2.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 1.4575 -1.8505 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -3.5689 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 -4.8086 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -3.0371 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 -6.5564 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -6.2519 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 -2.1050 -4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 -2.1345 -3.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -2.6929 -5.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8235 -4.7686 -5.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 -6.0109 -4.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1008 -4.7622 -4.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 -3.0612 -6.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 -4.8107 -6.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 -3.2883 -7.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -6.2141 -7.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 -5.3992 -8.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -5.5792 -9.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -5.6749 -10.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 0.2246 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6714 1.0358 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7994 2.9969 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 3.6685 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 4.7884 3.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 5.6414 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 4.8865 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 2.4878 4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 0.7480 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 4.5275 3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 3.6411 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 2.8036 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 4.6484 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 3.2015 5.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1914 1.7766 5.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 -0.2960 6.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 -0.9690 8.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -1.3835 7.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 -2.3817 7.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8801 -2.6527 6.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 -7.3265 6.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4726 -6.6751 4.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 -6.2386 3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 -4.0511 5.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4086 -4.6744 6.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -5.5517 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6193 -1.5873 3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 -2.0700 5.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 -8.0876 7.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -6.5563 10.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0720 2.7725 7.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 4.5377 5.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4938 4.9745 6.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6816 3.5275 5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0714 4.7720 8.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9718 3.0261 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4096 4.2116 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 5.9801 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9535 6.2894 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 7.5895 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 6.9190 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 6.8688 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 7.4800 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3321 5.6716 -4.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2065 5.1254 -3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 3.2677 -4.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 3.0463 -5.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 5.0024 -8.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4295 2.0724 -7.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1348 2.7920 -9.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 2.8560 -6.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 3.6872 -9.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7661 6.1353 -8.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 4.1772 -7.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 0.8549 -10.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1140 0.7386 -9.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 2.0050 -6.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 4.2216 -6.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3386 -0.0894 -3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4879 0.4477 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2996 2.1389 -1.2188 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 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
48 59 2 0 0 0 0
59 60 1 0 0 0 0
45 61 2 0 0 0 0
61 62 1 0 0 0 0
37 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
24 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
71 72 1 0 0 0 0
70 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 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
82 83 1 0 0 0 0
81 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
86 91 1 0 0 0 0
91 92 1 0 0 0 0
66 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
20 2 1 0 0 0 0
62 43 1 0 0 0 0
77 68 1 0 0 0 0
91 79 1 0 0 0 0
97 93 1 0 0 0 0
60 46 1 0 0 0 0
58 54 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
4101 1 0 0 0 0
4102 1 0 0 0 0
7103 1 6 0 0 0
8104 1 0 0 0 0
8105 1 0 0 0 0
10106 1 0 0 0 0
10107 1 0 0 0 0
12108 1 0 0 0 0
13109 1 0 0 0 0
13110 1 0 0 0 0
14111 1 6 0 0 0
15112 1 0 0 0 0
15113 1 0 0 0 0
17114 1 0 0 0 0
17115 1 0 0 0 0
23116 1 0 0 0 0
24117 1 1 0 0 0
27118 1 0 0 0 0
28119 1 6 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
30123 1 1 0 0 0
31124 1 0 0 0 0
32125 1 1 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
36129 1 0 0 0 0
37130 1 6 0 0 0
40131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
42135 1 0 0 0 0
51136 1 0 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
53139 1 0 0 0 0
53140 1 0 0 0 0
55141 1 0 0 0 0
57142 1 0 0 0 0
58143 1 0 0 0 0
59144 1 0 0 0 0
61145 1 0 0 0 0
63146 1 1 0 0 0
64147 1 0 0 0 0
64148 1 0 0 0 0
64149 1 0 0 0 0
65150 1 0 0 0 0
66151 1 1 0 0 0
68152 1 6 0 0 0
70153 1 1 0 0 0
71154 1 0 0 0 0
71155 1 0 0 0 0
72156 1 0 0 0 0
73157 1 1 0 0 0
74158 1 0 0 0 0
75159 1 6 0 0 0
76160 1 0 0 0 0
77161 1 6 0 0 0
79162 1 1 0 0 0
81163 1 6 0 0 0
82164 1 0 0 0 0
82165 1 0 0 0 0
83166 1 0 0 0 0
84167 1 6 0 0 0
85168 1 0 0 0 0
86169 1 1 0 0 0
89170 1 0 0 0 0
89171 1 0 0 0 0
91172 1 6 0 0 0
92173 1 0 0 0 0
94174 1 0 0 0 0
96175 1 0 0 0 0
97176 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021350
> <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])C2=C([H])N=C([H])N2[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/C55H79N19O21S2/c1-19-33(71-46(74-44(19)58)25(9-31(57)78)65-11-24(56)45(59)84)50(88)73-35(41(26-12-62-18-67-26)93-54-43(39(82)37(80)29(13-75)92-54)94-53-40(83)42(95-55(60)90)38(81)30(14-76)91-53)51(89)68-21(3)36(79)20(2)47(85)72-34(22(4)77)49(87)64-8-6-32-69-28(16-96-32)52-70-27(15-97-52)48(86)63-7-5-23-10-61-17-66-23/h10,12,15-18,20-22,24-25,29-30,34-43,53-54,65,75-77,79-83H,5-9,11,13-14,56H2,1-4H3,(H2,57,78)(H2,59,84)(H2,60,90)(H,61,66)(H,62,67)(H,63,86)(H,64,87)(H,68,89)(H,72,85)(H,73,88)(H2,58,71,74)/t20-,21-,22+,24+,25+,29+,30-,34-,35+,36-,37-,38-,39+,40-,41-,42+,43-,53-,54+/m0/s1
> <INCHI_KEY>
XONNZOVMPIEEMM-WJSXNDPGSA-N
> <FORMULA>
C55H79N19O21S2
> <MOLECULAR_WEIGHT>
1406.47
> <EXACT_MASS>
1405.513932988
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
139.6089092016412
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-2-{[(2S,3S,4R,5R,6R)-2-[(1R,2R)-2-({6-amino-2-[(1R)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S,4S)-3-hydroxy-4-{[(1S,2R)-2-hydroxy-1-({2-[4-(4-{[2-(1H-imidazol-5-yl)ethyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethyl}carbamoyl)propyl]carbamoyl}-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>
-1.28
> <JCHEM_LOGP>
-9.919665708333335
> <ALOGPS_LOGS>
-4.57
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
12.008629734859282
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.351943386435511
> <JCHEM_PKA_STRONGEST_BASIC>
7.719047826559642
> <JCHEM_POLAR_SURFACE_AREA>
655.75
> <JCHEM_REFRACTIVITY>
341.12099999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.75e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6S)-2-{[(2S,3S,4R,5R,6R)-2-[(1R,2R)-2-({6-amino-2-[(1R)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S,4S)-3-hydroxy-4-{[(1S,2R)-2-hydroxy-1-({2-[4-(4-{[2-(3H-imidazol-4-yl)ethyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethyl}carbamoyl)propyl]carbamoyl}-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 NP0021350 (Bleomycin A2'-C)
RDKit 3D
176182 0 0 0 0 0 0 0 0999 V2000
-1.2410 -3.7536 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -3.5812 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 -4.6815 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 -5.9501 -0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -4.5060 -2.1934 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -3.3394 -2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 -3.1563 -4.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6176 -2.9950 -4.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 -4.1724 -3.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -5.0628 -4.8340 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 -4.4173 -2.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4623 -4.0924 -5.1265 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -4.0041 -6.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -4.1245 -7.4472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2062 -5.4031 -7.3803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -4.0849 -8.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -5.1938 -9.6806 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -3.0790 -9.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6240 -2.2933 -2.1377 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 -2.3762 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -1.1898 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 -1.2846 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.1054 -0.7537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 1.3000 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8113 2.0150 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 1.8639 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 2.8475 1.6640 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 3.5174 2.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1155 4.7733 2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1342 2.6896 3.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5065 1.4718 2.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 3.5424 3.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9541 3.6855 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 2.9484 4.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 2.4823 3.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 2.8325 5.4886 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 2.1930 6.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9296 1.1316 7.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 1.2950 7.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5347 -0.1607 7.0707 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -1.2520 7.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8426 -2.4895 7.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 -3.6840 8.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 -4.3534 7.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 -5.3711 8.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -6.0633 8.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 -5.7130 7.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 -6.3631 7.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 -5.9406 5.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -5.0120 5.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -6.5423 5.8303 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -6.0908 4.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8874 -4.6535 5.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 -4.0294 4.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3953 -4.5564 3.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1752 -3.6160 2.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1004 -2.4991 3.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2736 -2.7621 4.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 -7.4131 7.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 -7.3769 8.9305 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 -5.7267 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 -4.5189 9.6263 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 3.2553 6.9259 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9381 4.1680 5.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 3.9909 7.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 2.1203 -1.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3893 2.4644 -2.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 3.8282 -2.4309 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6439 4.3921 -1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 5.7445 -1.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7519 6.4980 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 6.3162 -1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 6.2993 -2.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9790 7.2418 -3.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 5.2281 -3.6626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4500 4.6071 -3.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 4.1631 -3.7353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7051 4.5305 -4.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 3.7946 -5.9618 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021350 (Bleomycin A2'-C)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 -1.241 -3.754 1.250 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.890 -3.581 -0.174 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.435 -4.681 -0.902 0.00 0.00 C+0 HETATM 4 N UNK 0 -0.312 -5.950 -0.284 0.00 0.00 N+0 HETATM 5 N UNK 0 -0.109 -4.506 -2.193 0.00 0.00 N+0 HETATM 6 C UNK 0 -0.187 -3.339 -2.845 0.00 0.00 C+0 HETATM 7 C UNK 0 0.137 -3.156 -4.290 0.00 0.00 C+0 HETATM 8 C UNK 0 1.618 -2.995 -4.435 0.00 0.00 C+0 HETATM 9 C UNK 0 2.353 -4.172 -3.916 0.00 0.00 C+0 HETATM 10 N UNK 0 2.983 -5.063 -4.834 0.00 0.00 N+0 HETATM 11 O UNK 0 2.449 -4.417 -2.698 0.00 0.00 O+0 HETATM 12 N UNK 0 -0.462 -4.092 -5.127 0.00 0.00 N+0 HETATM 13 C UNK 0 -0.608 -4.004 -6.489 0.00 0.00 C+0 HETATM 14 C UNK 0 0.513 -4.125 -7.447 0.00 0.00 C+0 HETATM 15 N UNK 0 1.206 -5.403 -7.380 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.133 -4.085 -8.831 0.00 0.00 C+0 HETATM 17 N UNK 0 0.006 -5.194 -9.681 0.00 0.00 N+0 HETATM 18 O UNK 0 -0.773 -3.079 -9.191 0.00 0.00 O+0 HETATM 19 N UNK 0 -0.624 -2.293 -2.138 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.982 -2.376 -0.818 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.538 -1.190 -0.154 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.159 -1.285 0.919 0.00 0.00 O+0 HETATM 23 N UNK 0 -1.366 0.105 -0.754 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.948 1.300 -0.134 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.811 2.015 0.512 0.00 0.00 C+0 HETATM 26 O UNK 0 0.326 1.864 -0.018 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.922 2.848 1.664 0.00 0.00 N+0 HETATM 28 C UNK 0 0.281 3.517 2.127 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.116 4.773 2.826 0.00 0.00 C+0 HETATM 30 C UNK 0 1.134 2.690 3.070 0.00 0.00 C+0 HETATM 31 O UNK 0 1.506 1.472 2.471 0.00 0.00 O+0 HETATM 32 C UNK 0 2.421 3.542 3.233 0.00 0.00 C+0 HETATM 33 C UNK 0 2.954 3.686 1.793 0.00 0.00 C+0 HETATM 34 C UNK 0 3.423 2.948 4.082 0.00 0.00 C+0 HETATM 35 O UNK 0 4.486 2.482 3.507 0.00 0.00 O+0 HETATM 36 N UNK 0 3.345 2.833 5.489 0.00 0.00 N+0 HETATM 37 C UNK 0 4.456 2.193 6.210 0.00 0.00 C+0 HETATM 38 C UNK 0 3.930 1.132 7.061 0.00 0.00 C+0 HETATM 39 O UNK 0 2.934 1.295 7.801 0.00 0.00 O+0 HETATM 40 N UNK 0 4.535 -0.161 7.071 0.00 0.00 N+0 HETATM 41 C UNK 0 4.063 -1.252 7.885 0.00 0.00 C+0 HETATM 42 C UNK 0 4.843 -2.490 7.497 0.00 0.00 C+0 HETATM 43 C UNK 0 4.287 -3.684 8.251 0.00 0.00 C+0 HETATM 44 N UNK 0 3.204 -4.353 7.893 0.00 0.00 N+0 HETATM 45 C UNK 0 2.812 -5.371 8.580 0.00 0.00 C+0 HETATM 46 C UNK 0 1.522 -6.063 8.231 0.00 0.00 C+0 HETATM 47 N UNK 0 0.709 -5.713 7.251 0.00 0.00 N+0 HETATM 48 C UNK 0 -0.395 -6.363 7.055 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.342 -5.941 5.987 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.011 -5.012 5.204 0.00 0.00 O+0 HETATM 51 N UNK 0 -2.605 -6.542 5.830 0.00 0.00 N+0 HETATM 52 C UNK 0 -3.539 -6.091 4.812 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.887 -4.654 5.137 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.822 -4.029 4.201 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.395 -4.556 3.080 0.00 0.00 C+0 HETATM 56 N UNK 0 -6.175 -3.616 2.526 0.00 0.00 N+0 HETATM 57 C UNK 0 -6.100 -2.499 3.284 0.00 0.00 C+0 HETATM 58 N UNK 0 -5.274 -2.762 4.304 0.00 0.00 N+0 HETATM 59 C UNK 0 -0.663 -7.413 7.896 0.00 0.00 C+0 HETATM 60 S UNK 0 0.726 -7.377 8.931 0.00 0.00 S+0 HETATM 61 C UNK 0 3.548 -5.727 9.670 0.00 0.00 C+0 HETATM 62 S UNK 0 4.800 -4.519 9.626 0.00 0.00 S+0 HETATM 63 C UNK 0 5.269 3.255 6.926 0.00 0.00 C+0 HETATM 64 C UNK 0 5.938 4.168 5.893 0.00 0.00 C+0 HETATM 65 O UNK 0 4.513 3.991 7.827 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.470 2.120 -1.300 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.389 2.464 -2.113 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.412 3.828 -2.431 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.644 4.392 -1.361 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.567 5.745 -1.356 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.752 6.498 -0.844 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.930 6.316 -1.524 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.061 6.299 -2.678 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.979 7.242 -3.118 0.00 0.00 O+0 HETATM 75 C UNK 0 0.241 5.228 -3.663 0.00 0.00 C+0 HETATM 76 O UNK 0 1.450 4.607 -3.352 0.00 0.00 O+0 HETATM 77 C UNK 0 -0.871 4.163 -3.735 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.705 4.531 -4.770 0.00 0.00 O+0 HETATM 79 C UNK 0 -1.456 3.795 -5.962 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.751 4.659 -6.793 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.660 4.229 -8.087 0.00 0.00 C+0 HETATM 82 C UNK 0 0.055 2.927 -8.304 0.00 0.00 C+0 HETATM 83 O UNK 0 1.378 2.972 -7.864 0.00 0.00 O+0 HETATM 84 C UNK 0 -2.038 4.182 -8.737 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.463 5.501 -9.023 0.00 0.00 O+0 HETATM 86 C UNK 0 -3.031 3.471 -7.877 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.498 2.374 -8.646 0.00 0.00 O+0 HETATM 88 C UNK 0 -4.779 2.295 -9.149 0.00 0.00 C+0 HETATM 89 N UNK 0 -5.226 1.204 -9.926 0.00 0.00 N+0 HETATM 90 O UNK 0 -5.525 3.280 -8.866 0.00 0.00 O+0 HETATM 91 C UNK 0 -2.633 3.121 -6.511 0.00 0.00 C+0 HETATM 92 O UNK 0 -3.715 3.458 -5.634 0.00 0.00 O+0 HETATM 93 C UNK 0 -3.470 1.283 -2.041 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.293 0.284 -2.958 0.00 0.00 C+0 HETATM 95 N UNK 0 -4.502 -0.149 -3.321 0.00 0.00 N+0 HETATM 96 C UNK 0 -5.411 0.565 -2.648 0.00 0.00 C+0 HETATM 97 N UNK 0 -4.811 1.458 -1.851 0.00 0.00 N+0 HETATM 98 H UNK 0 -2.327 -3.569 1.385 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.041 -4.809 1.558 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.651 -3.037 1.841 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.159 -6.556 -0.151 0.00 0.00 H+0 HETATM 102 H UNK 0 0.647 -6.252 0.031 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.318 -2.105 -4.508 0.00 0.00 H+0 HETATM 104 H UNK 0 1.973 -2.135 -3.781 0.00 0.00 H+0 HETATM 105 H UNK 0 1.941 -2.693 -5.440 0.00 0.00 H+0 HETATM 106 H UNK 0 3.824 -4.769 -5.367 0.00 0.00 H+0 HETATM 107 H UNK 0 2.600 -6.011 -4.967 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.101 -4.762 -4.672 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.181 -3.061 -6.823 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.391 -4.811 -6.799 0.00 0.00 H+0 HETATM 111 H UNK 0 1.223 -3.288 -7.483 0.00 0.00 H+0 HETATM 112 H UNK 0 0.574 -6.214 -7.498 0.00 0.00 H+0 HETATM 113 H UNK 0 1.899 -5.399 -8.165 0.00 0.00 H+0 HETATM 114 H UNK 0 0.929 -5.579 -9.964 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.846 -5.675 -10.055 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.815 0.225 -1.622 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.671 1.036 0.627 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.799 2.997 2.187 0.00 0.00 H+0 HETATM 119 H UNK 0 0.954 3.668 1.232 0.00 0.00 H+0 HETATM 120 H UNK 0 0.143 4.788 3.911 0.00 0.00 H+0 HETATM 121 H UNK 0 0.338 5.641 2.309 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.248 4.886 2.833 0.00 0.00 H+0 HETATM 123 H UNK 0 0.650 2.488 4.022 0.00 0.00 H+0 HETATM 124 H UNK 0 0.955 0.748 2.859 0.00 0.00 H+0 HETATM 125 H UNK 0 2.115 4.527 3.591 0.00 0.00 H+0 HETATM 126 H UNK 0 4.085 3.641 1.909 0.00 0.00 H+0 HETATM 127 H UNK 0 2.719 2.804 1.179 0.00 0.00 H+0 HETATM 128 H UNK 0 2.659 4.648 1.347 0.00 0.00 H+0 HETATM 129 H UNK 0 2.517 3.201 5.979 0.00 0.00 H+0 HETATM 130 H UNK 0 5.191 1.777 5.445 0.00 0.00 H+0 HETATM 131 H UNK 0 5.368 -0.296 6.446 0.00 0.00 H+0 HETATM 132 H UNK 0 4.390 -0.969 8.941 0.00 0.00 H+0 HETATM 133 H UNK 0 2.987 -1.383 7.916 0.00 0.00 H+0 HETATM 134 H UNK 0 5.877 -2.382 7.871 0.00 0.00 H+0 HETATM 135 H UNK 0 4.880 -2.653 6.423 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.893 -7.327 6.444 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.473 -6.675 4.905 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.163 -6.239 3.786 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.987 -4.051 5.291 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.409 -4.674 6.149 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.277 -5.552 2.661 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.619 -1.587 3.076 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.029 -2.070 5.067 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.538 -8.088 7.896 0.00 0.00 H+0 HETATM 145 H UNK 0 3.396 -6.556 10.387 0.00 0.00 H+0 HETATM 146 H UNK 0 6.072 2.773 7.533 0.00 0.00 H+0 HETATM 147 H UNK 0 5.195 4.538 5.159 0.00 0.00 H+0 HETATM 148 H UNK 0 6.494 4.974 6.386 0.00 0.00 H+0 HETATM 149 H UNK 0 6.682 3.527 5.352 0.00 0.00 H+0 HETATM 150 H UNK 0 5.071 4.772 8.131 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.972 3.026 -0.983 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.410 4.212 -2.201 0.00 0.00 H+0 HETATM 153 H UNK 0 0.265 5.980 -0.614 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.954 6.289 0.243 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.442 7.590 -0.836 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.598 6.919 -1.059 0.00 0.00 H+0 HETATM 157 H UNK 0 0.901 6.869 -2.498 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.871 7.480 -4.076 0.00 0.00 H+0 HETATM 159 H UNK 0 0.332 5.672 -4.670 0.00 0.00 H+0 HETATM 160 H UNK 0 2.207 5.125 -3.773 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.272 3.268 -4.132 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.647 3.046 -5.648 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.098 5.002 -8.663 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.430 2.072 -7.825 0.00 0.00 H+0 HETATM 165 H UNK 0 0.135 2.792 -9.427 0.00 0.00 H+0 HETATM 166 H UNK 0 1.381 2.856 -6.885 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.884 3.687 -9.720 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.766 6.135 -8.675 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.921 4.177 -7.807 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.689 0.855 -10.741 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.114 0.739 -9.671 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.440 2.005 -6.393 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.235 4.222 -6.000 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.339 -0.089 -3.327 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.488 0.448 -2.730 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.300 2.139 -1.219 0.00 0.00 H+0 CONECT 1 2 98 99 100 CONECT 2 1 3 20 CONECT 3 2 4 5 CONECT 4 3 101 102 CONECT 5 3 6 CONECT 6 5 7 19 CONECT 7 6 8 12 103 CONECT 8 7 9 104 105 CONECT 9 8 10 11 CONECT 10 9 106 107 CONECT 11 9 CONECT 12 7 13 108 CONECT 13 12 14 109 110 CONECT 14 13 15 16 111 CONECT 15 14 112 113 CONECT 16 14 17 18 CONECT 17 16 114 115 CONECT 18 16 CONECT 19 6 20 CONECT 20 19 21 2 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 116 CONECT 24 23 25 66 117 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 118 CONECT 28 27 29 30 119 CONECT 29 28 120 121 122 CONECT 30 28 31 32 123 CONECT 31 30 124 CONECT 32 30 33 34 125 CONECT 33 32 126 127 128 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 129 CONECT 37 36 38 63 130 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 131 CONECT 41 40 42 132 133 CONECT 42 41 43 134 135 CONECT 43 42 44 62 CONECT 44 43 45 CONECT 45 44 46 61 CONECT 46 45 47 60 CONECT 47 46 48 CONECT 48 47 49 59 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 136 CONECT 52 51 53 137 138 CONECT 53 52 54 139 140 CONECT 54 53 55 58 CONECT 55 54 56 141 CONECT 56 55 57 CONECT 57 56 58 142 CONECT 58 57 54 143 CONECT 59 48 60 144 CONECT 60 59 46 CONECT 61 45 62 145 CONECT 62 61 43 CONECT 63 37 64 65 146 CONECT 64 63 147 148 149 CONECT 65 63 150 CONECT 66 24 67 93 151 CONECT 67 66 68 CONECT 68 67 69 77 152 CONECT 69 68 70 CONECT 70 69 71 73 153 CONECT 71 70 72 154 155 CONECT 72 71 156 CONECT 73 70 74 75 157 CONECT 74 73 158 CONECT 75 73 76 77 159 CONECT 76 75 160 CONECT 77 75 78 68 161 CONECT 78 77 79 CONECT 79 78 80 91 162 CONECT 80 79 81 CONECT 81 80 82 84 163 CONECT 82 81 83 164 165 CONECT 83 82 166 CONECT 84 81 85 86 167 CONECT 85 84 168 CONECT 86 84 87 91 169 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 170 171 CONECT 90 88 CONECT 91 86 92 79 172 CONECT 92 91 173 CONECT 93 66 94 97 CONECT 94 93 95 174 CONECT 95 94 96 CONECT 96 95 97 175 CONECT 97 96 93 176 CONECT 98 1 CONECT 99 1 CONECT 100 1 CONECT 101 4 CONECT 102 4 CONECT 103 7 CONECT 104 8 CONECT 105 8 CONECT 106 10 CONECT 107 10 CONECT 108 12 CONECT 109 13 CONECT 110 13 CONECT 111 14 CONECT 112 15 CONECT 113 15 CONECT 114 17 CONECT 115 17 CONECT 116 23 CONECT 117 24 CONECT 118 27 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 29 CONECT 123 30 CONECT 124 31 CONECT 125 32 CONECT 126 33 CONECT 127 33 CONECT 128 33 CONECT 129 36 CONECT 130 37 CONECT 131 40 CONECT 132 41 CONECT 133 41 CONECT 134 42 CONECT 135 42 CONECT 136 51 CONECT 137 52 CONECT 138 52 CONECT 139 53 CONECT 140 53 CONECT 141 55 CONECT 142 57 CONECT 143 58 CONECT 144 59 CONECT 145 61 CONECT 146 63 CONECT 147 64 CONECT 148 64 CONECT 149 64 CONECT 150 65 CONECT 151 66 CONECT 152 68 CONECT 153 70 CONECT 154 71 CONECT 155 71 CONECT 156 72 CONECT 157 73 CONECT 158 74 CONECT 159 75 CONECT 160 76 CONECT 161 77 CONECT 162 79 CONECT 163 81 CONECT 164 82 CONECT 165 82 CONECT 166 83 CONECT 167 84 CONECT 168 85 CONECT 169 86 CONECT 170 89 CONECT 171 89 CONECT 172 91 CONECT 173 92 CONECT 174 94 CONECT 175 96 CONECT 176 97 MASTER 0 0 0 0 0 0 0 0 176 0 364 0 END SMILES for NP0021350 (Bleomycin A2'-C)[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])C2=C([H])N=C([H])N2[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 NP0021350 (Bleomycin A2'-C)InChI=1S/C55H79N19O21S2/c1-19-33(71-46(74-44(19)58)25(9-31(57)78)65-11-24(56)45(59)84)50(88)73-35(41(26-12-62-18-67-26)93-54-43(39(82)37(80)29(13-75)92-54)94-53-40(83)42(95-55(60)90)38(81)30(14-76)91-53)51(89)68-21(3)36(79)20(2)47(85)72-34(22(4)77)49(87)64-8-6-32-69-28(16-96-32)52-70-27(15-97-52)48(86)63-7-5-23-10-61-17-66-23/h10,12,15-18,20-22,24-25,29-30,34-43,53-54,65,75-77,79-83H,5-9,11,13-14,56H2,1-4H3,(H2,57,78)(H2,59,84)(H2,60,90)(H,61,66)(H,62,67)(H,63,86)(H,64,87)(H,68,89)(H,72,85)(H,73,88)(H2,58,71,74)/t20-,21-,22+,24+,25+,29+,30-,34-,35+,36-,37-,38-,39+,40-,41-,42+,43-,53-,54+/m0/s1 3D Structure for NP0021350 (Bleomycin A2'-C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H79N19O21S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1406.4700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1405.51393 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,5S,6S)-2-{[(2S,3S,4R,5R,6R)-2-[(1R,2R)-2-({6-amino-2-[(1R)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S,4S)-3-hydroxy-4-{[(1S,2R)-2-hydroxy-1-({2-[4-(4-{[2-(1H-imidazol-5-yl)ethyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethyl}carbamoyl)propyl]carbamoyl}-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 | (2S,3S,4R,5S,6S)-2-{[(2S,3S,4R,5R,6R)-2-[(1R,2R)-2-({6-amino-2-[(1R)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S,4S)-3-hydroxy-4-{[(1S,2R)-2-hydroxy-1-({2-[4-(4-{[2-(3H-imidazol-4-yl)ethyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethyl}carbamoyl)propyl]carbamoyl}-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)NCCC1=CN=CN1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H79N19O21S2/c1-19-33(71-46(74-44(19)58)25(9-31(57)78)65-11-24(56)45(59)84)50(88)73-35(41(26-12-62-18-67-26)93-54-43(39(82)37(80)29(13-75)92-54)94-53-40(83)42(95-55(60)90)38(81)30(14-76)91-53)51(89)68-21(3)36(79)20(2)47(85)72-34(22(4)77)49(87)64-8-6-32-69-28(16-96-32)52-70-27(15-97-52)48(86)63-7-5-23-10-61-17-66-23/h10,12,15-18,20-22,24-25,29-30,34-43,53-54,65,75-77,79-83H,5-9,11,13-14,56H2,1-4H3,(H2,57,78)(H2,59,84)(H2,60,90)(H,61,66)(H,62,67)(H,63,86)(H,64,87)(H,68,89)(H,72,85)(H,73,88)(H2,58,71,74)/t20-,21-,22+,24+,25+,29+,30-,34-,35+,36-,37-,38-,39+,40-,41-,42+,43-,53-,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XONNZOVMPIEEMM-WJSXNDPGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021448 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017963 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443307 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589345 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
