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Showing NP-Card for Bleomycin A2'-b (NP0021346)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:36:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021346 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bleomycin A2'-b | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bleomycin A2'-b is found in Streptomyces verticillus and Streptomyces verticillus NIHJ 424 (FERM-P 2453 ATCC 15003). It was first documented in 1972 (PMID: 4119701). Based on a literature review very few articles have been published on Bleomycin A2'-b. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021346 (Bleomycin A2'-b)
Mrv1652307042107593D
174179 0 0 0 0 999 V2000
-1.8654 -0.2348 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 -0.3253 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 -1.4008 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5542 -2.3151 -2.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5467 -1.5171 -1.3228 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 -0.6678 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 -0.8531 -0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3191 -1.0430 -1.8656 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0047 0.1725 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4536 0.3651 -4.0107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 1.0926 -2.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 -1.9656 0.3193 N 0 0 1 0 0 0 0 0 0 0 0 0
3.6930 -3.2508 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2446 -4.3386 0.8576 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7002 -4.2686 0.7771 N 0 0 1 0 0 0 0 0 0 0 0 0
3.8036 -5.6647 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -6.0560 0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 -6.4908 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 0.3462 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 0.5870 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 1.6999 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 2.2507 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 2.3301 0.6184 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 3.4757 1.5311 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6436 2.9647 2.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 2.3056 2.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 3.2023 3.9929 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 2.8133 5.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0523 3.8142 6.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8984 1.4352 5.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7046 1.3366 6.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 0.3356 4.7448 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7476 0.2722 4.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 -0.9764 5.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 -1.1182 6.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 -2.1458 4.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -3.4480 5.5395 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3707 -4.4608 4.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 -4.0827 3.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 -5.8562 4.6692 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 -6.7760 3.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9903 -6.4682 2.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0440 -7.3651 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 -7.3203 0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 -8.1407 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 -8.0901 -1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 -7.2809 -2.1725 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 -7.3407 -3.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 -6.4722 -3.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 -5.8810 -2.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 -6.2961 -5.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 -5.4465 -5.3679 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7790 -5.3558 -6.8623 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5711 -4.7605 -7.5617 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8487 -4.6902 -8.9748 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4131 -8.2657 -4.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 -8.9981 -3.2982 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5175 -9.0391 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 -8.6297 1.0398 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 -3.8667 6.4772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6326 -2.9739 7.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7893 -3.9339 5.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 4.5622 0.8114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7243 5.0454 -0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 6.3760 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3789 7.1459 -0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 8.4551 -0.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8825 8.7432 0.9004 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2231 8.3749 1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 9.0621 -0.7087 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7382 10.0346 0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 8.1712 -0.9318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7306 8.3582 -2.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 6.6927 -0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1669 6.0841 -1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 5.4022 -2.0197 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0267 4.0364 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 3.7139 -3.4278 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0224 2.3343 -3.4165 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3609 2.0337 -4.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 3.6266 -4.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5280 3.9005 -5.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 4.6382 -3.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6220 4.0443 -2.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 3.9001 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 3.2982 -1.6199 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6338 4.3112 -3.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 5.8493 -3.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2567 6.6694 -2.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7674 4.1898 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9272 4.4070 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9223 3.9464 0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 3.4546 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 3.6188 -0.8504 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 -1.2236 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 0.5858 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 -0.1664 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -2.1561 -3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0358 -3.0742 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 0.0566 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 -1.9032 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4086 -1.1929 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 0.3558 -4.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4624 0.5138 -4.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1837 -1.9531 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0207 -3.5679 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 -3.2937 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 -4.0798 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 -5.1271 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 -3.9656 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 -7.0639 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6632 -5.3709 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 2.1016 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7982 3.7590 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 3.7692 4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 2.8032 4.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 4.3951 6.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 3.3078 7.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 4.5907 6.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 1.3677 5.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 0.8793 6.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 0.3556 3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8785 -0.2532 3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3022 1.1933 4.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3444 -0.3863 5.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4312 -2.0829 4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 -3.4051 6.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0225 -6.1919 5.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0913 -6.6714 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0814 -7.8020 3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9480 -5.4152 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 -6.7658 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9173 -6.7816 -5.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -4.4342 -4.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 -5.8927 -4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 -6.3888 -7.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 -4.7489 -7.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -5.3948 -7.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3875 -3.7403 -7.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -4.6508 -9.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -3.8661 -9.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -8.4668 -5.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -9.8107 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3398 -4.8940 6.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 -1.9168 7.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 -3.2558 8.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7430 -3.1174 8.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -3.0646 5.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 5.4568 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 6.6897 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0784 8.9847 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3367 8.2670 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 9.8695 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4374 7.9756 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 9.7190 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 10.6665 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 8.5232 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 8.1797 -2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 6.3702 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 5.4467 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 4.4061 -3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 2.3174 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 1.5545 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 1.5638 -5.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 2.5965 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 3.5280 -6.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 4.9510 -4.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 3.2452 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6101 2.8947 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 6.4432 -3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 6.7636 -3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1249 4.8452 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 3.0127 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4598 3.3093 -1.6423 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
48 56 2 0 0 0 0
56 57 1 0 0 0 0
45 58 2 0 0 0 0
58 59 1 0 0 0 0
37 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
24 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
67 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
78 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
83 88 1 0 0 0 0
88 89 1 0 0 0 0
63 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
20 2 1 0 0 0 0
59 43 1 0 0 0 0
74 65 1 0 0 0 0
88 76 1 0 0 0 0
94 90 1 0 0 0 0
57 46 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
7100 1 1 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
14108 1 1 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
17111 1 0 0 0 0
17112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 1 0 0 0
27115 1 0 0 0 0
28116 1 6 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 1 0 0 0
31121 1 0 0 0 0
32122 1 6 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
36126 1 0 0 0 0
37127 1 1 0 0 0
40128 1 0 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
51133 1 0 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
53136 1 0 0 0 0
53137 1 0 0 0 0
54138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
56142 1 0 0 0 0
58143 1 0 0 0 0
60144 1 1 0 0 0
61145 1 0 0 0 0
61146 1 0 0 0 0
61147 1 0 0 0 0
62148 1 0 0 0 0
63149 1 1 0 0 0
65150 1 1 0 0 0
67151 1 6 0 0 0
68152 1 0 0 0 0
68153 1 0 0 0 0
69154 1 0 0 0 0
70155 1 6 0 0 0
71156 1 0 0 0 0
72157 1 1 0 0 0
73158 1 0 0 0 0
74159 1 1 0 0 0
76160 1 1 0 0 0
78161 1 6 0 0 0
79162 1 0 0 0 0
79163 1 0 0 0 0
80164 1 0 0 0 0
81165 1 6 0 0 0
82166 1 0 0 0 0
83167 1 6 0 0 0
86168 1 0 0 0 0
86169 1 0 0 0 0
88170 1 6 0 0 0
89171 1 0 0 0 0
91172 1 0 0 0 0
93173 1 0 0 0 0
94174 1 0 0 0 0
M END
3D MOL for NP0021346 (Bleomycin A2'-b)
RDKit 3D
174179 0 0 0 0 0 0 0 0999 V2000
-1.8654 -0.2348 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 -0.3253 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 -1.4008 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5542 -2.3151 -2.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5467 -1.5171 -1.3228 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 -0.6678 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 -0.8531 -0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3191 -1.0430 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 0.1725 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4536 0.3651 -4.0107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 1.0926 -2.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 -1.9656 0.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 -3.2508 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 -4.3386 0.8576 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7002 -4.2686 0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 -5.6647 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -6.0560 0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 -6.4908 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 0.3462 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 0.5870 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 1.6999 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 2.2507 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 2.3301 0.6184 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 3.4757 1.5311 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6436 2.9647 2.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 2.3056 2.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 3.2023 3.9929 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 2.8133 5.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0523 3.8142 6.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8984 1.4352 5.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7046 1.3366 6.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 0.3356 4.7448 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7476 0.2722 4.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6442 -5.8810 -2.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 -6.2961 -5.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 -5.4465 -5.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7790 -5.3558 -6.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5711 -4.7605 -7.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 -4.6902 -8.9748 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 -8.2657 -4.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 -8.9981 -3.2982 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5175 -9.0391 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 -8.6297 1.0398 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 -3.8667 6.4772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6326 -2.9739 7.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7893 -3.9339 5.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 4.5622 0.8114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7243 5.0454 -0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 6.3760 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3789 7.1459 -0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 8.4551 -0.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8825 8.7432 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 8.3749 1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 9.0621 -0.7087 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7382 10.0346 0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 8.1712 -0.9318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7306 8.3582 -2.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 6.6927 -0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1669 6.0841 -1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 5.4022 -2.0197 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0267 4.0364 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 3.7139 -3.4278 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0224 2.3343 -3.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 2.0337 -4.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 3.6266 -4.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5280 3.9005 -5.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 4.6382 -3.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6220 4.0443 -2.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 3.9001 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 3.2982 -1.6199 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6338 4.3112 -3.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 5.8493 -3.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2567 6.6694 -2.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9272 4.4070 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2245 0.0566 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 -1.9032 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4086 -1.1929 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 0.3558 -4.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4624 0.5138 -4.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1837 -1.9531 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0207 -3.5679 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 -3.2937 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 -4.0798 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 -5.1271 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 -3.9656 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 -7.0639 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6632 -5.3709 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 2.1016 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7982 3.7590 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 3.7692 4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 2.8032 4.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 4.3951 6.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 3.3078 7.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 4.5907 6.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 1.3677 5.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6420 0.3556 3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8785 -0.2532 3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3022 1.1933 4.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4312 -2.0829 4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9173 -6.7816 -5.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -4.4342 -4.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 -5.8927 -4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 -6.3888 -7.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 -4.7489 -7.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -5.3948 -7.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3875 -3.7403 -7.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -4.6508 -9.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -3.8661 -9.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -8.4668 -5.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -9.8107 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3398 -4.8940 6.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 -1.9168 7.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7430 -3.1174 8.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -3.0646 5.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 5.4568 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8979 9.8695 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9742 8.5232 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 8.1797 -2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 6.3702 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 5.4467 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8739 2.3174 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 1.5545 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 1.5638 -5.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 2.5965 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 3.5280 -6.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 4.9510 -4.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 3.2452 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6101 2.8947 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 6.4432 -3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 6.7636 -3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4598 3.3093 -1.6423 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
48 56 2 0
56 57 1 0
45 58 2 0
58 59 1 0
37 60 1 0
60 61 1 0
60 62 1 0
24 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
67 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
78 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
85 87 2 0
83 88 1 0
88 89 1 0
63 90 1 0
90 91 2 0
91 92 1 0
92 93 2 0
93 94 1 0
20 2 1 0
59 43 1 0
74 65 1 0
88 76 1 0
94 90 1 0
57 46 1 0
1 95 1 0
1 96 1 0
1 97 1 0
4 98 1 0
4 99 1 0
7100 1 1
8101 1 0
8102 1 0
10103 1 0
10104 1 0
12105 1 0
13106 1 0
13107 1 0
14108 1 1
15109 1 0
15110 1 0
17111 1 0
17112 1 0
23113 1 0
24114 1 1
27115 1 0
28116 1 6
29117 1 0
29118 1 0
29119 1 0
30120 1 1
31121 1 0
32122 1 6
33123 1 0
33124 1 0
33125 1 0
36126 1 0
37127 1 1
40128 1 0
41129 1 0
41130 1 0
42131 1 0
42132 1 0
51133 1 0
52134 1 0
52135 1 0
53136 1 0
53137 1 0
54138 1 0
54139 1 0
55140 1 0
55141 1 0
56142 1 0
58143 1 0
60144 1 1
61145 1 0
61146 1 0
61147 1 0
62148 1 0
63149 1 1
65150 1 1
67151 1 6
68152 1 0
68153 1 0
69154 1 0
70155 1 6
71156 1 0
72157 1 1
73158 1 0
74159 1 1
76160 1 1
78161 1 6
79162 1 0
79163 1 0
80164 1 0
81165 1 6
82166 1 0
83167 1 6
86168 1 0
86169 1 0
88170 1 6
89171 1 0
91172 1 0
93173 1 0
94174 1 0
M END
3D SDF for NP0021346 (Bleomycin A2'-b)
Mrv1652307042107593D
174179 0 0 0 0 999 V2000
-1.8654 -0.2348 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 -0.3253 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 -1.4008 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5542 -2.3151 -2.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5467 -1.5171 -1.3228 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 -0.6678 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 -0.8531 -0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3191 -1.0430 -1.8656 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0047 0.1725 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4536 0.3651 -4.0107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 1.0926 -2.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 -1.9656 0.3193 N 0 0 1 0 0 0 0 0 0 0 0 0
3.6930 -3.2508 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2446 -4.3386 0.8576 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7002 -4.2686 0.7771 N 0 0 1 0 0 0 0 0 0 0 0 0
3.8036 -5.6647 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -6.0560 0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 -6.4908 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 0.3462 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 0.5870 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 1.6999 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 2.2507 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 2.3301 0.6184 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 3.4757 1.5311 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6436 2.9647 2.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 2.3056 2.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 3.2023 3.9929 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 2.8133 5.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0523 3.8142 6.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8984 1.4352 5.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7046 1.3366 6.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 0.3356 4.7448 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7476 0.2722 4.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 -0.9764 5.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 -1.1182 6.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 -2.1458 4.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -3.4480 5.5395 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3707 -4.4608 4.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 -4.0827 3.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 -5.8562 4.6692 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 -6.7760 3.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9903 -6.4682 2.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0440 -7.3651 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 -7.3203 0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 -8.1407 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 -8.0901 -1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 -7.2809 -2.1725 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 -7.3407 -3.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 -6.4722 -3.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 -5.8810 -2.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 -6.2961 -5.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 -5.4465 -5.3679 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7790 -5.3558 -6.8623 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5711 -4.7605 -7.5617 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8487 -4.6902 -8.9748 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4131 -8.2657 -4.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 -8.9981 -3.2982 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5175 -9.0391 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 -8.6297 1.0398 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 -3.8667 6.4772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6326 -2.9739 7.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7893 -3.9339 5.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 4.5622 0.8114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7243 5.0454 -0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 6.3760 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3789 7.1459 -0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 8.4551 -0.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8825 8.7432 0.9004 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2231 8.3749 1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 9.0621 -0.7087 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7382 10.0346 0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 8.1712 -0.9318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7306 8.3582 -2.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 6.6927 -0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1669 6.0841 -1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 5.4022 -2.0197 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0267 4.0364 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 3.7139 -3.4278 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0224 2.3343 -3.4165 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3609 2.0337 -4.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 3.6266 -4.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5280 3.9005 -5.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 4.6382 -3.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6220 4.0443 -2.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 3.9001 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 3.2982 -1.6199 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6338 4.3112 -3.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 5.8493 -3.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2567 6.6694 -2.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7674 4.1898 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9272 4.4070 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9223 3.9464 0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 3.4546 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 3.6188 -0.8504 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 -1.2236 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 0.5858 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 -0.1664 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -2.1561 -3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0358 -3.0742 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 0.0566 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 -1.9032 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4086 -1.1929 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 0.3558 -4.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4624 0.5138 -4.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1837 -1.9531 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0207 -3.5679 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 -3.2937 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 -4.0798 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 -5.1271 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 -3.9656 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 -7.0639 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6632 -5.3709 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 2.1016 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7982 3.7590 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 3.7692 4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 2.8032 4.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 4.3951 6.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 3.3078 7.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 4.5907 6.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 1.3677 5.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 0.8793 6.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 0.3556 3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8785 -0.2532 3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3022 1.1933 4.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3444 -0.3863 5.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4312 -2.0829 4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 -3.4051 6.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0225 -6.1919 5.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0913 -6.6714 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0814 -7.8020 3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9480 -5.4152 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 -6.7658 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9173 -6.7816 -5.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -4.4342 -4.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 -5.8927 -4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 -6.3888 -7.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 -4.7489 -7.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -5.3948 -7.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3875 -3.7403 -7.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -4.6508 -9.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -3.8661 -9.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -8.4668 -5.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -9.8107 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3398 -4.8940 6.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 -1.9168 7.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 -3.2558 8.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7430 -3.1174 8.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -3.0646 5.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 5.4568 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 6.6897 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0784 8.9847 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3367 8.2670 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 9.8695 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4374 7.9756 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 9.7190 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 10.6665 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 8.5232 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 8.1797 -2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 6.3702 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 5.4467 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 4.4061 -3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 2.3174 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 1.5545 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 1.5638 -5.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 2.5965 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 3.5280 -6.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 4.9510 -4.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 3.2452 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6101 2.8947 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 6.4432 -3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 6.7636 -3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1249 4.8452 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 3.0127 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4598 3.3093 -1.6423 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
48 56 2 0 0 0 0
56 57 1 0 0 0 0
45 58 2 0 0 0 0
58 59 1 0 0 0 0
37 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
24 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
67 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
78 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
83 88 1 0 0 0 0
88 89 1 0 0 0 0
63 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
20 2 1 0 0 0 0
59 43 1 0 0 0 0
74 65 1 0 0 0 0
88 76 1 0 0 0 0
94 90 1 0 0 0 0
57 46 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
7100 1 1 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
14108 1 1 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
17111 1 0 0 0 0
17112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 1 0 0 0
27115 1 0 0 0 0
28116 1 6 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 1 0 0 0
31121 1 0 0 0 0
32122 1 6 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
36126 1 0 0 0 0
37127 1 1 0 0 0
40128 1 0 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
51133 1 0 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
53136 1 0 0 0 0
53137 1 0 0 0 0
54138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
56142 1 0 0 0 0
58143 1 0 0 0 0
60144 1 1 0 0 0
61145 1 0 0 0 0
61146 1 0 0 0 0
61147 1 0 0 0 0
62148 1 0 0 0 0
63149 1 1 0 0 0
65150 1 1 0 0 0
67151 1 6 0 0 0
68152 1 0 0 0 0
68153 1 0 0 0 0
69154 1 0 0 0 0
70155 1 6 0 0 0
71156 1 0 0 0 0
72157 1 1 0 0 0
73158 1 0 0 0 0
74159 1 1 0 0 0
76160 1 1 0 0 0
78161 1 6 0 0 0
79162 1 0 0 0 0
79163 1 0 0 0 0
80164 1 0 0 0 0
81165 1 6 0 0 0
82166 1 0 0 0 0
83167 1 6 0 0 0
86168 1 0 0 0 0
86169 1 0 0 0 0
88170 1 6 0 0 0
89171 1 0 0 0 0
91172 1 0 0 0 0
93173 1 0 0 0 0
94174 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021346
> <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])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/C53H80N18O21S2/c1-18-31(68-44(71-42(18)57)23(10-29(56)75)63-11-22(55)43(58)81)48(85)70-33(39(24-12-60-17-64-24)90-52-41(37(79)35(77)27(13-72)89-52)91-51-38(80)40(92-53(59)87)36(78)28(14-73)88-51)49(86)65-20(3)34(76)19(2)45(82)69-32(21(4)74)47(84)62-9-6-30-66-26(16-93-30)50-67-25(15-94-50)46(83)61-8-5-7-54/h12,15-17,19-23,27-28,32-41,51-52,63,72-74,76-80H,5-11,13-14,54-55H2,1-4H3,(H2,56,75)(H2,58,81)(H2,59,87)(H,60,64)(H,61,83)(H,62,84)(H,65,86)(H,69,82)(H,70,85)(H2,57,68,71)/t19-,20+,21+,22-,23-,27-,28+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,51+,52-/m0/s1
> <INCHI_KEY>
LSMWJUCWMOCWBF-CTFVQWALSA-N
> <FORMULA>
C53H80N18O21S2
> <MOLECULAR_WEIGHT>
1369.45
> <EXACT_MASS>
1368.518684016
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
135.3650752710281
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <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-[(3-aminopropyl)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>
-1.54
> <JCHEM_LOGP>
-10.316909431390862
> <ALOGPS_LOGS>
-4.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
12.013188835067004
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.361461050384332
> <JCHEM_PKA_STRONGEST_BASIC>
9.759818268302926
> <JCHEM_POLAR_SURFACE_AREA>
653.09
> <JCHEM_REFRACTIVITY>
331.6258999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.39e-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-[(3-aminopropyl)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 NP0021346 (Bleomycin A2'-b)
RDKit 3D
174179 0 0 0 0 0 0 0 0999 V2000
-1.8654 -0.2348 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 -0.3253 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 -1.4008 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5542 -2.3151 -2.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5467 -1.5171 -1.3228 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 -0.6678 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 -0.8531 -0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3191 -1.0430 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 0.1725 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4536 0.3651 -4.0107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 1.0926 -2.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 -1.9656 0.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 -3.2508 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 -4.3386 0.8576 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7002 -4.2686 0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 -5.6647 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -6.0560 0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 -6.4908 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 0.3462 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 0.5870 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 1.6999 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 2.2507 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 2.3301 0.6184 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 3.4757 1.5311 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6436 2.9647 2.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 2.3056 2.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 3.2023 3.9929 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 2.8133 5.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0523 3.8142 6.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8984 1.4352 5.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7046 1.3366 6.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 0.3356 4.7448 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7476 0.2722 4.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 -0.9764 5.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 -1.1182 6.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 -2.1458 4.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -3.4480 5.5395 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3707 -4.4608 4.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 -4.0827 3.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 -5.8562 4.6692 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 -6.7760 3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -6.4682 2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 -7.3651 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 -7.3203 0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 -8.1407 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 -8.0901 -1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 -7.2809 -2.1725 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 -7.3407 -3.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 -6.4722 -3.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 -5.8810 -2.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 -6.2961 -5.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 -5.4465 -5.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7790 -5.3558 -6.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5711 -4.7605 -7.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 -4.6902 -8.9748 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 -8.2657 -4.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 -8.9981 -3.2982 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5175 -9.0391 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 -8.6297 1.0398 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 -3.8667 6.4772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6326 -2.9739 7.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7893 -3.9339 5.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 4.5622 0.8114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7243 5.0454 -0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 6.3760 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3789 7.1459 -0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 8.4551 -0.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8825 8.7432 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 8.3749 1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 9.0621 -0.7087 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7382 10.0346 0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 8.1712 -0.9318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7306 8.3582 -2.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 6.6927 -0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1669 6.0841 -1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 5.4022 -2.0197 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0267 4.0364 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 3.7139 -3.4278 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0224 2.3343 -3.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 2.0337 -4.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 3.6266 -4.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5280 3.9005 -5.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 4.6382 -3.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6220 4.0443 -2.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 3.9001 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 3.2982 -1.6199 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6338 4.3112 -3.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021346 (Bleomycin A2'-b)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 -1.865 -0.235 -1.003 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.404 -0.325 -0.838 0.00 0.00 C+0 HETATM 3 C UNK 0 0.220 -1.401 -1.473 0.00 0.00 C+0 HETATM 4 N UNK 0 -0.554 -2.315 -2.235 0.00 0.00 N+0 HETATM 5 N UNK 0 1.547 -1.517 -1.323 0.00 0.00 N+0 HETATM 6 C UNK 0 2.281 -0.668 -0.612 0.00 0.00 C+0 HETATM 7 C UNK 0 3.747 -0.853 -0.458 0.00 0.00 C+0 HETATM 8 C UNK 0 4.319 -1.043 -1.866 0.00 0.00 C+0 HETATM 9 C UNK 0 4.005 0.173 -2.695 0.00 0.00 C+0 HETATM 10 N UNK 0 4.454 0.365 -4.011 0.00 0.00 N+0 HETATM 11 O UNK 0 3.283 1.093 -2.173 0.00 0.00 O+0 HETATM 12 N UNK 0 4.150 -1.966 0.319 0.00 0.00 N+0 HETATM 13 C UNK 0 3.693 -3.251 -0.086 0.00 0.00 C+0 HETATM 14 C UNK 0 4.245 -4.339 0.858 0.00 0.00 C+0 HETATM 15 N UNK 0 5.700 -4.269 0.777 0.00 0.00 N+0 HETATM 16 C UNK 0 3.804 -5.665 0.364 0.00 0.00 C+0 HETATM 17 N UNK 0 2.445 -6.056 0.385 0.00 0.00 N+0 HETATM 18 O UNK 0 4.646 -6.491 -0.096 0.00 0.00 O+0 HETATM 19 N UNK 0 1.640 0.346 -0.024 0.00 0.00 N+0 HETATM 20 C UNK 0 0.292 0.587 -0.087 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.261 1.700 0.615 0.00 0.00 C+0 HETATM 22 O UNK 0 0.595 2.251 1.454 0.00 0.00 O+0 HETATM 23 N UNK 0 -1.487 2.330 0.618 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.734 3.476 1.531 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.644 2.965 2.638 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.612 2.306 2.240 0.00 0.00 O+0 HETATM 27 N UNK 0 -2.428 3.202 3.993 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.204 2.813 5.121 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.052 3.814 6.220 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.898 1.435 5.679 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.705 1.337 6.839 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.302 0.336 4.745 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.748 0.272 4.399 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.979 -0.976 5.414 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.141 -1.118 6.313 0.00 0.00 O+0 HETATM 36 N UNK 0 -3.696 -2.146 4.972 0.00 0.00 N+0 HETATM 37 C UNK 0 -3.439 -3.448 5.540 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.371 -4.461 4.471 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.521 -4.083 3.256 0.00 0.00 O+0 HETATM 40 N UNK 0 -3.151 -5.856 4.669 0.00 0.00 N+0 HETATM 41 C UNK 0 -3.110 -6.776 3.554 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.990 -6.468 2.614 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.044 -7.365 1.406 0.00 0.00 C+0 HETATM 44 N UNK 0 -1.276 -7.320 0.335 0.00 0.00 N+0 HETATM 45 C UNK 0 -1.488 -8.141 -0.639 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.661 -8.090 -1.885 0.00 0.00 C+0 HETATM 47 N UNK 0 0.335 -7.281 -2.172 0.00 0.00 N+0 HETATM 48 C UNK 0 0.898 -7.341 -3.339 0.00 0.00 C+0 HETATM 49 C UNK 0 2.034 -6.472 -3.709 0.00 0.00 C+0 HETATM 50 O UNK 0 2.644 -5.881 -2.799 0.00 0.00 O+0 HETATM 51 N UNK 0 2.435 -6.296 -5.050 0.00 0.00 N+0 HETATM 52 C UNK 0 3.550 -5.447 -5.368 0.00 0.00 C+0 HETATM 53 C UNK 0 3.779 -5.356 -6.862 0.00 0.00 C+0 HETATM 54 C UNK 0 2.571 -4.761 -7.562 0.00 0.00 C+0 HETATM 55 N UNK 0 2.849 -4.690 -8.975 0.00 0.00 N+0 HETATM 56 C UNK 0 0.413 -8.266 -4.230 0.00 0.00 C+0 HETATM 57 S UNK 0 -0.844 -8.998 -3.298 0.00 0.00 S+0 HETATM 58 C UNK 0 -2.518 -9.039 -0.508 0.00 0.00 C+0 HETATM 59 S UNK 0 -3.126 -8.630 1.040 0.00 0.00 S+0 HETATM 60 C UNK 0 -4.563 -3.867 6.477 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.633 -2.974 7.694 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.789 -3.934 5.798 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.407 4.562 0.811 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.724 5.045 -0.277 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.391 6.376 -0.155 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.379 7.146 -0.862 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.329 8.455 -0.486 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.882 8.743 0.900 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.223 8.375 1.002 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.003 9.062 -0.709 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.738 10.035 0.295 0.00 0.00 O+0 HETATM 72 C UNK 0 0.148 8.171 -0.932 0.00 0.00 C+0 HETATM 73 O UNK 0 0.731 8.358 -2.209 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.055 6.693 -0.665 0.00 0.00 C+0 HETATM 75 O UNK 0 0.167 6.084 -1.937 0.00 0.00 O+0 HETATM 76 C UNK 0 1.350 5.402 -2.020 0.00 0.00 C+0 HETATM 77 O UNK 0 1.027 4.036 -2.149 0.00 0.00 O+0 HETATM 78 C UNK 0 0.645 3.714 -3.428 0.00 0.00 C+0 HETATM 79 C UNK 0 0.022 2.334 -3.417 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.361 2.034 -4.724 0.00 0.00 O+0 HETATM 81 C UNK 0 1.905 3.627 -4.287 0.00 0.00 C+0 HETATM 82 O UNK 0 1.528 3.901 -5.610 0.00 0.00 O+0 HETATM 83 C UNK 0 2.884 4.638 -3.764 0.00 0.00 C+0 HETATM 84 O UNK 0 3.622 4.044 -2.711 0.00 0.00 O+0 HETATM 85 C UNK 0 4.995 3.900 -2.717 0.00 0.00 C+0 HETATM 86 N UNK 0 5.656 3.298 -1.620 0.00 0.00 N+0 HETATM 87 O UNK 0 5.634 4.311 -3.709 0.00 0.00 O+0 HETATM 88 C UNK 0 2.210 5.849 -3.169 0.00 0.00 C+0 HETATM 89 O UNK 0 3.257 6.669 -2.698 0.00 0.00 O+0 HETATM 90 C UNK 0 -3.767 4.190 0.309 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.927 4.407 1.002 0.00 0.00 C+0 HETATM 92 N UNK 0 -5.922 3.946 0.214 0.00 0.00 N+0 HETATM 93 C UNK 0 -5.431 3.455 -0.936 0.00 0.00 C+0 HETATM 94 N UNK 0 -4.085 3.619 -0.850 0.00 0.00 N+0 HETATM 95 H UNK 0 -2.273 -1.224 -1.403 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.175 0.586 -1.631 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.352 -0.166 -0.012 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.590 -2.156 -3.280 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.036 -3.074 -1.733 0.00 0.00 H+0 HETATM 100 H UNK 0 4.224 0.057 -0.043 0.00 0.00 H+0 HETATM 101 H UNK 0 3.811 -1.903 -2.339 0.00 0.00 H+0 HETATM 102 H UNK 0 5.409 -1.193 -1.821 0.00 0.00 H+0 HETATM 103 H UNK 0 3.759 0.356 -4.774 0.00 0.00 H+0 HETATM 104 H UNK 0 5.462 0.514 -4.260 0.00 0.00 H+0 HETATM 105 H UNK 0 5.184 -1.953 0.393 0.00 0.00 H+0 HETATM 106 H UNK 0 4.021 -3.568 -1.105 0.00 0.00 H+0 HETATM 107 H UNK 0 2.586 -3.294 0.024 0.00 0.00 H+0 HETATM 108 H UNK 0 3.859 -4.080 1.861 0.00 0.00 H+0 HETATM 109 H UNK 0 6.177 -5.127 1.123 0.00 0.00 H+0 HETATM 110 H UNK 0 5.971 -3.966 -0.162 0.00 0.00 H+0 HETATM 111 H UNK 0 2.206 -7.064 0.403 0.00 0.00 H+0 HETATM 112 H UNK 0 1.663 -5.371 0.388 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.277 2.102 0.035 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.798 3.759 1.969 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.543 3.769 4.221 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.304 2.803 4.834 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.102 4.395 6.117 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.059 3.308 7.229 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.852 4.591 6.232 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.852 1.368 5.921 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.546 0.879 6.646 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.642 0.356 3.833 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.878 -0.253 3.406 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.302 1.193 4.333 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.344 -0.386 5.100 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.431 -2.083 4.223 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.533 -3.405 6.148 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.022 -6.192 5.640 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.091 -6.671 3.019 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.081 -7.802 3.936 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.948 -5.415 2.337 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.039 -6.766 3.167 0.00 0.00 H+0 HETATM 133 H UNK 0 1.917 -6.782 -5.804 0.00 0.00 H+0 HETATM 134 H UNK 0 3.428 -4.434 -4.967 0.00 0.00 H+0 HETATM 135 H UNK 0 4.466 -5.893 -4.917 0.00 0.00 H+0 HETATM 136 H UNK 0 3.955 -6.389 -7.239 0.00 0.00 H+0 HETATM 137 H UNK 0 4.658 -4.749 -7.097 0.00 0.00 H+0 HETATM 138 H UNK 0 1.669 -5.395 -7.430 0.00 0.00 H+0 HETATM 139 H UNK 0 2.388 -3.740 -7.136 0.00 0.00 H+0 HETATM 140 H UNK 0 3.858 -4.651 -9.212 0.00 0.00 H+0 HETATM 141 H UNK 0 2.397 -3.866 -9.431 0.00 0.00 H+0 HETATM 142 H UNK 0 0.760 -8.467 -5.257 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.842 -9.811 -1.230 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.340 -4.894 6.829 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.765 -1.917 7.313 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.504 -3.256 8.320 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.743 -3.117 8.308 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.236 -3.065 5.904 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.523 5.457 1.514 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.560 6.690 0.880 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.078 8.985 -1.178 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.337 8.267 1.721 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.898 9.870 1.026 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.437 7.976 1.900 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.090 9.719 -1.643 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.031 10.666 -0.022 0.00 0.00 H+0 HETATM 157 H UNK 0 0.974 8.523 -0.234 0.00 0.00 H+0 HETATM 158 H UNK 0 0.014 8.180 -2.876 0.00 0.00 H+0 HETATM 159 H UNK 0 0.799 6.370 -0.050 0.00 0.00 H+0 HETATM 160 H UNK 0 1.967 5.447 -1.099 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.105 4.406 -3.861 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.874 2.317 -2.756 0.00 0.00 H+0 HETATM 163 H UNK 0 0.752 1.555 -3.091 0.00 0.00 H+0 HETATM 164 H UNK 0 0.320 1.564 -5.233 0.00 0.00 H+0 HETATM 165 H UNK 0 2.269 2.596 -4.267 0.00 0.00 H+0 HETATM 166 H UNK 0 2.232 3.528 -6.172 0.00 0.00 H+0 HETATM 167 H UNK 0 3.616 4.951 -4.549 0.00 0.00 H+0 HETATM 168 H UNK 0 5.173 3.245 -0.697 0.00 0.00 H+0 HETATM 169 H UNK 0 6.610 2.895 -1.665 0.00 0.00 H+0 HETATM 170 H UNK 0 1.665 6.443 -3.932 0.00 0.00 H+0 HETATM 171 H UNK 0 3.958 6.764 -3.379 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.125 4.845 1.973 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.975 3.013 -1.772 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.460 3.309 -1.642 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 3 20 CONECT 3 2 4 5 CONECT 4 3 98 99 CONECT 5 3 6 CONECT 6 5 7 19 CONECT 7 6 8 12 100 CONECT 8 7 9 101 102 CONECT 9 8 10 11 CONECT 10 9 103 104 CONECT 11 9 CONECT 12 7 13 105 CONECT 13 12 14 106 107 CONECT 14 13 15 16 108 CONECT 15 14 109 110 CONECT 16 14 17 18 CONECT 17 16 111 112 CONECT 18 16 CONECT 19 6 20 CONECT 20 19 21 2 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 113 CONECT 24 23 25 63 114 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 115 CONECT 28 27 29 30 116 CONECT 29 28 117 118 119 CONECT 30 28 31 32 120 CONECT 31 30 121 CONECT 32 30 33 34 122 CONECT 33 32 123 124 125 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 126 CONECT 37 36 38 60 127 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 128 CONECT 41 40 42 129 130 CONECT 42 41 43 131 132 CONECT 43 42 44 59 CONECT 44 43 45 CONECT 45 44 46 58 CONECT 46 45 47 57 CONECT 47 46 48 CONECT 48 47 49 56 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 133 CONECT 52 51 53 134 135 CONECT 53 52 54 136 137 CONECT 54 53 55 138 139 CONECT 55 54 140 141 CONECT 56 48 57 142 CONECT 57 56 46 CONECT 58 45 59 143 CONECT 59 58 43 CONECT 60 37 61 62 144 CONECT 61 60 145 146 147 CONECT 62 60 148 CONECT 63 24 64 90 149 CONECT 64 63 65 CONECT 65 64 66 74 150 CONECT 66 65 67 CONECT 67 66 68 70 151 CONECT 68 67 69 152 153 CONECT 69 68 154 CONECT 70 67 71 72 155 CONECT 71 70 156 CONECT 72 70 73 74 157 CONECT 73 72 158 CONECT 74 72 75 65 159 CONECT 75 74 76 CONECT 76 75 77 88 160 CONECT 77 76 78 CONECT 78 77 79 81 161 CONECT 79 78 80 162 163 CONECT 80 79 164 CONECT 81 78 82 83 165 CONECT 82 81 166 CONECT 83 81 84 88 167 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 168 169 CONECT 87 85 CONECT 88 83 89 76 170 CONECT 89 88 171 CONECT 90 63 91 94 CONECT 91 90 92 172 CONECT 92 91 93 CONECT 93 92 94 173 CONECT 94 93 90 174 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 4 CONECT 99 4 CONECT 100 7 CONECT 101 8 CONECT 102 8 CONECT 103 10 CONECT 104 10 CONECT 105 12 CONECT 106 13 CONECT 107 13 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 17 CONECT 112 17 CONECT 113 23 CONECT 114 24 CONECT 115 27 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 29 CONECT 120 30 CONECT 121 31 CONECT 122 32 CONECT 123 33 CONECT 124 33 CONECT 125 33 CONECT 126 36 CONECT 127 37 CONECT 128 40 CONECT 129 41 CONECT 130 41 CONECT 131 42 CONECT 132 42 CONECT 133 51 CONECT 134 52 CONECT 135 52 CONECT 136 53 CONECT 137 53 CONECT 138 54 CONECT 139 54 CONECT 140 55 CONECT 141 55 CONECT 142 56 CONECT 143 58 CONECT 144 60 CONECT 145 61 CONECT 146 61 CONECT 147 61 CONECT 148 62 CONECT 149 63 CONECT 150 65 CONECT 151 67 CONECT 152 68 CONECT 153 68 CONECT 154 69 CONECT 155 70 CONECT 156 71 CONECT 157 72 CONECT 158 73 CONECT 159 74 CONECT 160 76 CONECT 161 78 CONECT 162 79 CONECT 163 79 CONECT 164 80 CONECT 165 81 CONECT 166 82 CONECT 167 83 CONECT 168 86 CONECT 169 86 CONECT 170 88 CONECT 171 89 CONECT 172 91 CONECT 173 93 CONECT 174 94 MASTER 0 0 0 0 0 0 0 0 174 0 358 0 END SMILES for NP0021346 (Bleomycin A2'-b)[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])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 NP0021346 (Bleomycin A2'-b)InChI=1S/C53H80N18O21S2/c1-18-31(68-44(71-42(18)57)23(10-29(56)75)63-11-22(55)43(58)81)48(85)70-33(39(24-12-60-17-64-24)90-52-41(37(79)35(77)27(13-72)89-52)91-51-38(80)40(92-53(59)87)36(78)28(14-73)88-51)49(86)65-20(3)34(76)19(2)45(82)69-32(21(4)74)47(84)62-9-6-30-66-26(16-93-30)50-67-25(15-94-50)46(83)61-8-5-7-54/h12,15-17,19-23,27-28,32-41,51-52,63,72-74,76-80H,5-11,13-14,54-55H2,1-4H3,(H2,56,75)(H2,58,81)(H2,59,87)(H,60,64)(H,61,83)(H,62,84)(H,65,86)(H,69,82)(H,70,85)(H2,57,68,71)/t19-,20+,21+,22-,23-,27-,28+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,51+,52-/m0/s1 3D Structure for NP0021346 (Bleomycin A2'-b) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H80N18O21S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1369.4500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1368.51868 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-[(3-aminopropyl)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-[(3-aminopropyl)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)NCCCN | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H80N18O21S2/c1-18-31(68-44(71-42(18)57)23(10-29(56)75)63-11-22(55)43(58)81)48(85)70-33(39(24-12-60-17-64-24)90-52-41(37(79)35(77)27(13-72)89-52)91-51-38(80)40(92-53(59)87)36(78)28(14-73)88-51)49(86)65-20(3)34(76)19(2)45(82)69-32(21(4)74)47(84)62-9-6-30-66-26(16-93-30)50-67-25(15-94-50)46(83)61-8-5-7-54/h12,15-17,19-23,27-28,32-41,51-52,63,72-74,76-80H,5-11,13-14,54-55H2,1-4H3,(H2,56,75)(H2,58,81)(H2,59,87)(H,60,64)(H,61,83)(H,62,84)(H,65,86)(H,69,82)(H,70,85)(H2,57,68,71)/t19-,20+,21+,22-,23-,27-,28+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,51+,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LSMWJUCWMOCWBF-CTFVQWALSA-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 | NPA020041 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442793 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101828761 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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