Showing NP-Card for Bleomycin demethyl A2 (NP0021352)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:36:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021352 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bleomycin demethyl A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bleomycin demethyl A2 is found in Streptomyces, Streptomyces verticillus and Streptomyces verticillus NIHJ 424 (FERM-P 2453 ATCC 15003). It was first documented in 1973 (PMID: 4131335). Based on a literature review very few articles have been published on Bleomycin demethyl A2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021352 (Bleomycin demethyl A2)
Mrv1652307042107593D
176181 0 0 0 0 999 V2000
-7.5569 3.7107 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1826 1.9510 1.4255 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3584 1.1589 -0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3347 1.6491 -1.1995 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6080 0.8685 -2.4433 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7851 1.1419 -3.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 2.4007 -4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 3.3227 -3.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 2.6304 -5.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8871 3.8201 -6.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 3.5740 -7.2898 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 2.0004 -6.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 1.1488 -7.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 1.6016 -8.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 0.2945 -8.9307 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -0.7458 -7.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -2.1142 -7.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7974 -2.1952 -6.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9142 -1.5748 -5.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 -0.1943 -4.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7377 0.7046 -5.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 0.2675 -3.5587 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8035 1.7130 -3.4844 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 2.2896 -3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 1.4681 -2.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 3.7084 -2.9046 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5634 4.2826 -4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 4.5156 -1.9652 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5386 4.5183 -2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 4.5308 -0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1722 5.8987 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 3.4860 0.2986 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 2.3301 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 2.1134 0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 1.2857 1.6046 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0596 -0.0458 1.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 -0.7861 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 -0.2766 1.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 -2.1555 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 -2.5903 -0.5226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -3.8947 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8152 -4.3693 -2.0851 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4602 -3.2634 -2.8884 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4379 -2.4951 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7629 -2.9506 -1.9067 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 -1.4001 -1.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 -5.3763 -1.8014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -6.5883 -1.1937 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5196 -7.5143 -2.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2802 -6.9345 -2.3880 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1894 -8.6999 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8650 -9.0755 -0.8162 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -9.3260 -0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 -4.7539 -0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 -4.4392 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 -5.3783 1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -3.1071 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 -2.7061 2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 1.6268 2.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5748 0.6217 3.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 0.2543 3.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9275 -0.9538 2.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 -1.2407 2.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3290 -0.6587 0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5784 -0.9715 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -0.7324 2.8381 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6876 0.5362 2.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 -0.6468 4.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9832 0.0575 4.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 0.0313 4.5244 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7401 1.1540 5.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 1.2312 6.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1601 2.3333 6.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 2.4151 7.3723 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2704 3.8503 7.9270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5048 4.2242 8.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 1.4649 8.5046 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2770 0.4680 8.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 0.8042 8.7514 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5008 -0.6183 8.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 -1.4384 9.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 -2.8499 9.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -0.8557 10.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 1.1904 7.7136 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5746 0.1356 7.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 2.9180 3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0874 3.1110 3.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2432 4.3356 4.4681 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 4.9163 3.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 4.0178 3.1376 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 -0.0272 -3.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4118 0.6683 -3.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6798 -1.3800 -3.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -0.0181 -7.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9791 1.7458 -5.8036 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4699 4.1304 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9294 4.2630 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6281 3.8290 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3948 1.3526 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2900 0.0580 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5045 2.7144 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3473 1.3992 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6726 1.0972 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5807 -0.2376 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 0.3839 -3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5384 4.6890 -5.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 2.5680 -9.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 -2.7436 -6.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 -2.5878 -8.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 -1.8655 -7.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0272 -3.2989 -6.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -2.2164 -4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 -0.2928 -3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 2.3382 -3.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 3.9265 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 3.9316 -4.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 3.9092 -4.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 5.3858 -4.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0897 5.6199 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 3.9030 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4054 4.3268 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 6.0973 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0216 6.0875 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 6.6488 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 3.5555 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 1.2818 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 -0.5154 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 -4.7450 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 -2.6286 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 -3.7813 -3.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1194 -3.1516 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4534 -3.1131 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7109 -5.0872 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 -6.4854 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3482 -7.1545 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 -7.9419 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 -7.3665 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 -7.0018 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -9.5657 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 -8.8718 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 -5.7685 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3084 -5.6987 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 -3.0596 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 -1.6481 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 -3.2206 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 1.7650 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 0.9540 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 -2.3684 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -1.0410 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2826 0.4397 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2805 -1.0327 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 -1.3575 2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 1.1492 3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9443 -1.6751 4.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 -0.0468 4.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 -0.7019 5.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 0.3040 6.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 2.3598 6.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 4.5915 7.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 3.9746 8.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 4.4435 9.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9345 2.0273 9.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 0.3311 7.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 1.0664 9.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -3.3155 9.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 -3.3963 9.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 2.0982 8.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 0.2004 8.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7340 2.4570 4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 5.8836 4.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 4.1986 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 0.3198 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 0.9848 -4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 0.0221 -4.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 1.5665 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6218 -1.4453 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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5 6 1 0 0 0 0
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7 8 2 0 0 0 0
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9 10 2 0 0 0 0
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
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16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
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37 38 2 0 0 0 0
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42 47 1 0 0 0 0
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79 84 1 0 0 0 0
84 85 1 0 0 0 0
59 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
22 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
16 94 2 0 0 0 0
12 95 2 0 0 0 0
95 9 1 0 0 0 0
94 13 1 0 0 0 0
57 39 1 0 0 0 0
70 61 1 0 0 0 0
84 72 1 0 0 0 0
90 86 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
3 99 1 0 0 0 0
3100 1 0 0 0 0
4101 1 0 0 0 0
4102 1 0 0 0 0
5103 1 0 0 0 0
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6105 1 0 0 0 0
10106 1 0 0 0 0
14107 1 0 0 0 0
17108 1 0 0 0 0
17109 1 0 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 0 0 0 0
22113 1 1 0 0 0
23114 1 0 0 0 0
26115 1 1 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
28119 1 6 0 0 0
29120 1 0 0 0 0
30121 1 6 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
31124 1 0 0 0 0
32125 1 0 0 0 0
35126 1 1 0 0 0
36127 1 0 0 0 0
42128 1 6 0 0 0
43129 1 0 0 0 0
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92175 1 0 0 0 0
93176 1 0 0 0 0
M END
3D MOL for NP0021352 (Bleomycin demethyl A2)
RDKit 3D
176181 0 0 0 0 0 0 0 0999 V2000
-7.5569 3.7107 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1826 1.9510 1.4255 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3584 1.1589 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3347 1.6491 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6080 0.8685 -2.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7851 1.1419 -3.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 2.4007 -4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 3.3227 -3.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 2.6304 -5.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8871 3.8201 -6.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 3.5740 -7.2898 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 2.0004 -6.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 1.1488 -7.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 1.6016 -8.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 0.2945 -8.9307 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -0.7458 -7.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -2.1142 -7.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7974 -2.1952 -6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -1.5748 -5.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 -0.1943 -4.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7377 0.7046 -5.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 0.2675 -3.5587 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8035 1.7130 -3.4844 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 2.2896 -3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 1.4681 -2.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 3.7084 -2.9046 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5634 4.2826 -4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 4.5156 -1.9652 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5386 4.5183 -2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 4.5308 -0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1722 5.8987 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 3.4860 0.2986 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 2.3301 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 2.1134 0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 1.2857 1.6046 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0596 -0.0458 1.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3606 -6.5883 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 -7.5143 -2.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2802 -6.9345 -2.3880 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 -8.6999 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8650 -9.0755 -0.8162 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -9.3260 -0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 -4.7539 -0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 -4.4392 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 -5.3783 1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -3.1071 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 -2.7061 2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 1.6268 2.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5748 0.6217 3.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 0.2543 3.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9275 -0.9538 2.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 -1.2407 2.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3290 -0.6587 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5784 -0.9715 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -0.7324 2.8381 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6876 0.5362 2.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 -0.6468 4.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9832 0.0575 4.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 0.0313 4.5244 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7401 1.1540 5.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 1.2312 6.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1601 2.3333 6.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 2.4151 7.3723 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2704 3.8503 7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 4.2242 8.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 1.4649 8.5046 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2770 0.4680 8.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 0.8042 8.7514 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5008 -0.6183 8.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 -1.4384 9.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 -2.8499 9.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -0.8557 10.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 1.1904 7.7136 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5746 0.1356 7.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 2.9180 3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0874 3.1110 3.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2432 4.3356 4.4681 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 4.9163 3.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 4.0178 3.1376 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 -0.0272 -3.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4118 0.6683 -3.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6798 -1.3800 -3.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6224 2.5680 -9.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2282 -2.5878 -8.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 -1.8655 -7.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0272 -3.2989 -6.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -2.2164 -4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 -0.2928 -3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 2.3382 -3.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 3.9265 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 3.9316 -4.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 3.9092 -4.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 5.3858 -4.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0897 5.6199 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 3.9030 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4054 4.3268 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 6.0973 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0216 6.0875 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 6.6488 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 3.5555 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 1.2818 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 -0.5154 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 -4.7450 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 -2.6286 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 -3.7813 -3.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3482 -7.1545 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 -7.9419 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 -7.3665 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 -7.0018 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -9.5657 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 -8.8718 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 -5.7685 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3084 -5.6987 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 -3.0596 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 -1.6481 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 -3.2206 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 1.7650 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 0.9540 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 -2.3684 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -1.0410 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2826 0.4397 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2805 -1.0327 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 -1.3575 2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 1.1492 3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9443 -1.6751 4.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 -0.0468 4.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 -0.7019 5.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 0.3040 6.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 2.3598 6.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 4.5915 7.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 3.9746 8.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 4.4435 9.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9345 2.0273 9.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 0.3311 7.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 1.0664 9.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -3.3155 9.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 -3.3963 9.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 2.0982 8.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 0.2004 8.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7340 2.4570 4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 5.8836 4.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 4.1986 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 0.3198 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 0.9848 -4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 0.0221 -4.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 1.5665 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6218 -1.4453 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 2 0
42 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 2 0
41 54 2 0
54 55 1 0
55 56 1 0
55 57 2 0
57 58 1 0
35 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
63 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
74 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 2 0
79 84 1 0
84 85 1 0
59 86 1 0
86 87 2 0
87 88 1 0
88 89 2 0
89 90 1 0
22 91 1 0
91 92 1 0
91 93 1 0
16 94 2 0
12 95 2 0
95 9 1 0
94 13 1 0
57 39 1 0
70 61 1 0
84 72 1 0
90 86 1 0
1 96 1 0
1 97 1 0
1 98 1 0
3 99 1 0
3100 1 0
4101 1 0
4102 1 0
5103 1 0
5104 1 0
6105 1 0
10106 1 0
14107 1 0
17108 1 0
17109 1 0
18110 1 0
18111 1 0
19112 1 0
22113 1 1
23114 1 0
26115 1 1
27116 1 0
27117 1 0
27118 1 0
28119 1 6
29120 1 0
30121 1 6
31122 1 0
31123 1 0
31124 1 0
32125 1 0
35126 1 1
36127 1 0
42128 1 6
43129 1 0
43130 1 0
45131 1 0
45132 1 0
47133 1 0
48134 1 0
48135 1 0
49136 1 6
50137 1 0
50138 1 0
52139 1 0
52140 1 0
56141 1 0
56142 1 0
58143 1 0
58144 1 0
58145 1 0
59146 1 6
61147 1 6
63148 1 6
64149 1 0
64150 1 0
65151 1 0
66152 1 1
67153 1 0
68154 1 1
69155 1 0
70156 1 1
72157 1 1
74158 1 6
75159 1 0
75160 1 0
76161 1 0
77162 1 1
78163 1 0
79164 1 1
82165 1 0
82166 1 0
84167 1 1
85168 1 0
87169 1 0
89170 1 0
90171 1 0
91172 1 1
92173 1 0
92174 1 0
92175 1 0
93176 1 0
M END
3D SDF for NP0021352 (Bleomycin demethyl A2)
Mrv1652307042107593D
176181 0 0 0 0 999 V2000
-7.5569 3.7107 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1826 1.9510 1.4255 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3584 1.1589 -0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3347 1.6491 -1.1995 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6080 0.8685 -2.4433 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7851 1.1419 -3.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 2.4007 -4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 3.3227 -3.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 2.6304 -5.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8871 3.8201 -6.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 3.5740 -7.2898 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 2.0004 -6.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 1.1488 -7.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 1.6016 -8.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 0.2945 -8.9307 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -0.7458 -7.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -2.1142 -7.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7974 -2.1952 -6.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9142 -1.5748 -5.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 -0.1943 -4.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7377 0.7046 -5.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 0.2675 -3.5587 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8035 1.7130 -3.4844 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 2.2896 -3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 1.4681 -2.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 3.7084 -2.9046 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5634 4.2826 -4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 4.5156 -1.9652 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5386 4.5183 -2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 4.5308 -0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1722 5.8987 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 3.4860 0.2986 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 2.3301 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 2.1134 0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 1.2857 1.6046 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0596 -0.0458 1.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 -0.7861 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 -0.2766 1.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 -2.1555 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 -2.5903 -0.5226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -3.8947 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8152 -4.3693 -2.0851 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4602 -3.2634 -2.8884 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4379 -2.4951 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7629 -2.9506 -1.9067 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 -1.4001 -1.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 -5.3763 -1.8014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -6.5883 -1.1937 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5196 -7.5143 -2.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2802 -6.9345 -2.3880 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1894 -8.6999 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8650 -9.0755 -0.8162 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -9.3260 -0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 -4.7539 -0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 -4.4392 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 -5.3783 1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -3.1071 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 -2.7061 2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 1.6268 2.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5748 0.6217 3.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 0.2543 3.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9275 -0.9538 2.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 -1.2407 2.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3290 -0.6587 0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5784 -0.9715 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -0.7324 2.8381 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6876 0.5362 2.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 -0.6468 4.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9832 0.0575 4.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 0.0313 4.5244 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7401 1.1540 5.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 1.2312 6.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1601 2.3333 6.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 2.4151 7.3723 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2704 3.8503 7.9270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5048 4.2242 8.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 1.4649 8.5046 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2770 0.4680 8.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 0.8042 8.7514 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5008 -0.6183 8.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 -1.4384 9.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 -2.8499 9.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -0.8557 10.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 1.1904 7.7136 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5746 0.1356 7.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 2.9180 3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0874 3.1110 3.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2432 4.3356 4.4681 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 4.9163 3.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 4.0178 3.1376 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 -0.0272 -3.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4118 0.6683 -3.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6798 -1.3800 -3.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -0.0181 -7.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9791 1.7458 -5.8036 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4699 4.1304 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9294 4.2630 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6281 3.8290 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3948 1.3526 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2900 0.0580 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5045 2.7144 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3473 1.3992 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6726 1.0972 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5807 -0.2376 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 0.3839 -3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5384 4.6890 -5.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 2.5680 -9.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 -2.7436 -6.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 -2.5878 -8.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 -1.8655 -7.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0272 -3.2989 -6.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -2.2164 -4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 -0.2928 -3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 2.3382 -3.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 3.9265 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 3.9316 -4.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 3.9092 -4.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 5.3858 -4.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0897 5.6199 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 3.9030 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4054 4.3268 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 6.0973 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0216 6.0875 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 6.6488 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 3.5555 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 1.2818 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 -0.5154 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 -4.7450 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 -2.6286 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 -3.7813 -3.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1194 -3.1516 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4534 -3.1131 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7109 -5.0872 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 -6.4854 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3482 -7.1545 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 -7.9419 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 -7.3665 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 -7.0018 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -9.5657 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 -8.8718 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 -5.7685 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3084 -5.6987 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 -3.0596 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 -1.6481 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 -3.2206 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 1.7650 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 0.9540 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 -2.3684 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -1.0410 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2826 0.4397 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2805 -1.0327 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 -1.3575 2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 1.1492 3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9443 -1.6751 4.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 -0.0468 4.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 -0.7019 5.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 0.3040 6.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 2.3598 6.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 4.5915 7.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 3.9746 8.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 4.4435 9.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9345 2.0273 9.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 0.3311 7.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 1.0664 9.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -3.3155 9.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 -3.3963 9.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 2.0982 8.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 0.2004 8.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7340 2.4570 4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 5.8836 4.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 4.1986 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 0.3198 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 0.9848 -4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 0.0221 -4.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 1.5665 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6218 -1.4453 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 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
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 2 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 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
42 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
41 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
57 58 1 0 0 0 0
35 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
63 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
77 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
81 83 2 0 0 0 0
79 84 1 0 0 0 0
84 85 1 0 0 0 0
59 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
22 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
16 94 2 0 0 0 0
12 95 2 0 0 0 0
95 9 1 0 0 0 0
94 13 1 0 0 0 0
57 39 1 0 0 0 0
70 61 1 0 0 0 0
84 72 1 0 0 0 0
90 86 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
3 99 1 0 0 0 0
3100 1 0 0 0 0
4101 1 0 0 0 0
4102 1 0 0 0 0
5103 1 0 0 0 0
5104 1 0 0 0 0
6105 1 0 0 0 0
10106 1 0 0 0 0
14107 1 0 0 0 0
17108 1 0 0 0 0
17109 1 0 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 0 0 0 0
22113 1 1 0 0 0
23114 1 0 0 0 0
26115 1 1 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
28119 1 6 0 0 0
29120 1 0 0 0 0
30121 1 6 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
31124 1 0 0 0 0
32125 1 0 0 0 0
35126 1 1 0 0 0
36127 1 0 0 0 0
42128 1 6 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
45131 1 0 0 0 0
45132 1 0 0 0 0
47133 1 0 0 0 0
48134 1 0 0 0 0
48135 1 0 0 0 0
49136 1 6 0 0 0
50137 1 0 0 0 0
50138 1 0 0 0 0
52139 1 0 0 0 0
52140 1 0 0 0 0
56141 1 0 0 0 0
56142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
59146 1 6 0 0 0
61147 1 6 0 0 0
63148 1 6 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
65151 1 0 0 0 0
66152 1 1 0 0 0
67153 1 0 0 0 0
68154 1 1 0 0 0
69155 1 0 0 0 0
70156 1 1 0 0 0
72157 1 1 0 0 0
74158 1 6 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
76161 1 0 0 0 0
77162 1 1 0 0 0
78163 1 0 0 0 0
79164 1 1 0 0 0
82165 1 0 0 0 0
82166 1 0 0 0 0
84167 1 1 0 0 0
85168 1 0 0 0 0
87169 1 0 0 0 0
89170 1 0 0 0 0
90171 1 0 0 0 0
91172 1 1 0 0 0
92173 1 0 0 0 0
92174 1 0 0 0 0
92175 1 0 0 0 0
93176 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021352
> <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])SC([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)N([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H81N17O21S3/c1-19-32(68-45(71-43(19)57)24(11-30(56)75)63-12-23(55)44(58)81)49(85)70-34(40(25-13-60-18-64-25)90-53-42(38(79)36(77)28(14-72)89-53)91-52-39(80)41(92-54(59)87)37(78)29(15-73)88-52)50(86)65-21(3)35(76)20(2)46(82)69-33(22(4)74)48(84)62-9-7-31-66-27(17-94-31)51-67-26(16-95-51)47(83)61-8-6-10-93-5/h13,16-18,20-24,28-29,33-42,52-53,63,72-74,76-80H,6-12,14-15,55H2,1-5H3,(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)/t20-,21+,22+,23-,24+,28+,29-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,52+,53+/m1/s1
> <INCHI_KEY>
FWTQNWDTHLXHFI-MNDGTESASA-N
> <FORMULA>
C54H81N17O21S3
> <MOLECULAR_WEIGHT>
1400.52
> <EXACT_MASS>
1399.495506218
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
136.00270633108374
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S,4R)-3-hydroxy-4-{[(1R,2S)-2-hydroxy-1-({2-[4-(4-{[3-(methylsulfanyl)propyl]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>
-1.09
> <JCHEM_LOGP>
-8.443657047333337
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.98105876678858
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.343574296344148
> <JCHEM_PKA_STRONGEST_BASIC>
7.66971759296773
> <JCHEM_POLAR_SURFACE_AREA>
627.0700000000002
> <JCHEM_REFRACTIVITY>
340.648
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.29e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S,4R)-3-hydroxy-4-{[(1R,2S)-2-hydroxy-1-({2-[4-(4-{[3-(methylsulfanyl)propyl]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 NP0021352 (Bleomycin demethyl A2)
RDKit 3D
176181 0 0 0 0 0 0 0 0999 V2000
-7.5569 3.7107 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1826 1.9510 1.4255 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3584 1.1589 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3347 1.6491 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6080 0.8685 -2.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7851 1.1419 -3.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 2.4007 -4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 3.3227 -3.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 2.6304 -5.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8871 3.8201 -6.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 3.5740 -7.2898 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 2.0004 -6.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 1.1488 -7.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 1.6016 -8.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 0.2945 -8.9307 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -0.7458 -7.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -2.1142 -7.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7974 -2.1952 -6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -1.5748 -5.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 -0.1943 -4.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7377 0.7046 -5.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 0.2675 -3.5587 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8035 1.7130 -3.4844 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 2.2896 -3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 1.4681 -2.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 3.7084 -2.9046 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5634 4.2826 -4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 4.5156 -1.9652 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5386 4.5183 -2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 4.5308 -0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1722 5.8987 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 3.4860 0.2986 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 2.3301 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 2.1134 0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 1.2857 1.6046 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0596 -0.0458 1.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 -0.7861 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 -0.2766 1.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 -2.1555 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 -2.5903 -0.5226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -3.8947 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8152 -4.3693 -2.0851 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4602 -3.2634 -2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -2.4951 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7629 -2.9506 -1.9067 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 -1.4001 -1.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 -5.3763 -1.8014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -6.5883 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 -7.5143 -2.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2802 -6.9345 -2.3880 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 -8.6999 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8650 -9.0755 -0.8162 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -9.3260 -0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 -4.7539 -0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 -4.4392 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 -5.3783 1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -3.1071 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 -2.7061 2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 1.6268 2.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5748 0.6217 3.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 0.2543 3.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9275 -0.9538 2.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 -1.2407 2.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3290 -0.6587 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5784 -0.9715 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -0.7324 2.8381 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6876 0.5362 2.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 -0.6468 4.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9832 0.0575 4.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 0.0313 4.5244 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7401 1.1540 5.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 1.2312 6.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1601 2.3333 6.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 2.4151 7.3723 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2704 3.8503 7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 4.2242 8.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 1.4649 8.5046 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2770 0.4680 8.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 0.8042 8.7514 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5008 -0.6183 8.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 -1.4384 9.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 -2.8499 9.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -0.8557 10.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 1.1904 7.7136 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021352 (Bleomycin demethyl A2)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -7.557 3.711 1.413 0.00 0.00 C+0 HETATM 2 S UNK 0 -7.183 1.951 1.426 0.00 0.00 S+0 HETATM 3 C UNK 0 -7.358 1.159 -0.164 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.335 1.649 -1.200 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.608 0.869 -2.443 0.00 0.00 C+0 HETATM 6 N UNK 0 -5.785 1.142 -3.562 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.709 2.401 -4.206 0.00 0.00 C+0 HETATM 8 O UNK 0 -6.423 3.323 -3.746 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.825 2.630 -5.383 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.887 3.820 -6.073 0.00 0.00 C+0 HETATM 11 S UNK 0 -3.712 3.574 -7.290 0.00 0.00 S+0 HETATM 12 C UNK 0 -3.220 2.000 -6.853 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.167 1.149 -7.489 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.498 1.602 -8.601 0.00 0.00 C+0 HETATM 15 S UNK 0 -0.452 0.295 -8.931 0.00 0.00 S+0 HETATM 16 C UNK 0 -0.922 -0.746 -7.643 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.448 -2.114 -7.321 0.00 0.00 C+0 HETATM 18 C UNK 0 0.797 -2.195 -6.552 0.00 0.00 C+0 HETATM 19 N UNK 0 0.914 -1.575 -5.287 0.00 0.00 N+0 HETATM 20 C UNK 0 0.870 -0.194 -4.994 0.00 0.00 C+0 HETATM 21 O UNK 0 0.738 0.705 -5.834 0.00 0.00 O+0 HETATM 22 C UNK 0 0.988 0.268 -3.559 0.00 0.00 C+0 HETATM 23 N UNK 0 0.804 1.713 -3.484 0.00 0.00 N+0 HETATM 24 C UNK 0 -0.396 2.290 -3.002 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.301 1.468 -2.638 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.645 3.708 -2.905 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.563 4.283 -4.336 0.00 0.00 C+0 HETATM 28 C UNK 0 0.184 4.516 -1.965 0.00 0.00 C+0 HETATM 29 O UNK 0 1.539 4.518 -2.166 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.279 4.531 -0.543 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.172 5.899 0.081 0.00 0.00 C+0 HETATM 32 N UNK 0 0.214 3.486 0.299 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.476 2.330 0.687 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.627 2.113 0.264 0.00 0.00 O+0 HETATM 35 C UNK 0 0.073 1.286 1.605 0.00 0.00 C+0 HETATM 36 N UNK 0 -0.060 -0.046 1.088 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.265 -0.786 1.011 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.375 -0.277 1.371 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.315 -2.155 0.528 0.00 0.00 C+0 HETATM 40 N UNK 0 -2.010 -2.590 -0.523 0.00 0.00 N+0 HETATM 41 C UNK 0 -2.085 -3.895 -0.896 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.815 -4.369 -2.085 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.460 -3.263 -2.888 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.438 -2.495 -2.107 0.00 0.00 C+0 HETATM 45 N UNK 0 -5.763 -2.951 -1.907 0.00 0.00 N+0 HETATM 46 O UNK 0 -4.084 -1.400 -1.601 0.00 0.00 O+0 HETATM 47 N UNK 0 -3.745 -5.376 -1.801 0.00 0.00 N+0 HETATM 48 C UNK 0 -3.361 -6.588 -1.194 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.520 -7.514 -2.002 0.00 0.00 C+0 HETATM 50 N UNK 0 -1.280 -6.934 -2.388 0.00 0.00 N+0 HETATM 51 C UNK 0 -2.189 -8.700 -1.126 0.00 0.00 C+0 HETATM 52 N UNK 0 -0.865 -9.075 -0.816 0.00 0.00 N+0 HETATM 53 O UNK 0 -3.214 -9.326 -0.689 0.00 0.00 O+0 HETATM 54 N UNK 0 -1.400 -4.754 -0.129 0.00 0.00 N+0 HETATM 55 C UNK 0 -0.669 -4.439 0.945 0.00 0.00 C+0 HETATM 56 N UNK 0 0.031 -5.378 1.742 0.00 0.00 N+0 HETATM 57 C UNK 0 -0.616 -3.107 1.293 0.00 0.00 C+0 HETATM 58 C UNK 0 0.140 -2.706 2.473 0.00 0.00 C+0 HETATM 59 C UNK 0 1.330 1.627 2.301 0.00 0.00 C+0 HETATM 60 O UNK 0 1.575 0.622 3.316 0.00 0.00 O+0 HETATM 61 C UNK 0 2.906 0.254 3.211 0.00 0.00 C+0 HETATM 62 O UNK 0 2.928 -0.954 2.487 0.00 0.00 O+0 HETATM 63 C UNK 0 4.170 -1.241 2.010 0.00 0.00 C+0 HETATM 64 C UNK 0 4.329 -0.659 0.602 0.00 0.00 C+0 HETATM 65 O UNK 0 5.578 -0.972 0.121 0.00 0.00 O+0 HETATM 66 C UNK 0 5.269 -0.732 2.838 0.00 0.00 C+0 HETATM 67 O UNK 0 5.688 0.536 2.396 0.00 0.00 O+0 HETATM 68 C UNK 0 4.921 -0.647 4.308 0.00 0.00 C+0 HETATM 69 O UNK 0 5.983 0.058 4.895 0.00 0.00 O+0 HETATM 70 C UNK 0 3.606 0.031 4.524 0.00 0.00 C+0 HETATM 71 O UNK 0 3.740 1.154 5.251 0.00 0.00 O+0 HETATM 72 C UNK 0 2.973 1.231 6.369 0.00 0.00 C+0 HETATM 73 O UNK 0 2.160 2.333 6.363 0.00 0.00 O+0 HETATM 74 C UNK 0 1.255 2.415 7.372 0.00 0.00 C+0 HETATM 75 C UNK 0 1.270 3.850 7.927 0.00 0.00 C+0 HETATM 76 O UNK 0 2.505 4.224 8.421 0.00 0.00 O+0 HETATM 77 C UNK 0 1.305 1.465 8.505 0.00 0.00 C+0 HETATM 78 O UNK 0 0.277 0.468 8.356 0.00 0.00 O+0 HETATM 79 C UNK 0 2.606 0.804 8.751 0.00 0.00 C+0 HETATM 80 O UNK 0 2.501 -0.618 8.642 0.00 0.00 O+0 HETATM 81 C UNK 0 2.761 -1.438 9.705 0.00 0.00 C+0 HETATM 82 N UNK 0 2.671 -2.850 9.624 0.00 0.00 N+0 HETATM 83 O UNK 0 3.096 -0.856 10.797 0.00 0.00 O+0 HETATM 84 C UNK 0 3.635 1.190 7.714 0.00 0.00 C+0 HETATM 85 O UNK 0 4.575 0.136 7.690 0.00 0.00 O+0 HETATM 86 C UNK 0 1.144 2.918 3.082 0.00 0.00 C+0 HETATM 87 C UNK 0 0.087 3.111 3.930 0.00 0.00 C+0 HETATM 88 N UNK 0 0.243 4.336 4.468 0.00 0.00 N+0 HETATM 89 C UNK 0 1.367 4.916 3.982 0.00 0.00 C+0 HETATM 90 N UNK 0 1.890 4.018 3.138 0.00 0.00 N+0 HETATM 91 C UNK 0 2.351 -0.027 -3.005 0.00 0.00 C+0 HETATM 92 C UNK 0 3.412 0.668 -3.846 0.00 0.00 C+0 HETATM 93 O UNK 0 2.680 -1.380 -3.010 0.00 0.00 O+0 HETATM 94 N UNK 0 -1.859 -0.018 -7.041 0.00 0.00 N+0 HETATM 95 N UNK 0 -3.979 1.746 -5.804 0.00 0.00 N+0 HETATM 96 H UNK 0 -7.470 4.130 0.398 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.929 4.263 2.151 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.628 3.829 1.732 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.395 1.353 -0.534 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.290 0.058 -0.044 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.505 2.714 -1.349 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.347 1.399 -0.756 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.673 1.097 -2.738 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.581 -0.238 -2.214 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.184 0.384 -3.954 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.538 4.689 -5.868 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.622 2.568 -9.123 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.281 -2.744 -6.920 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.228 -2.588 -8.334 0.00 0.00 H+0 HETATM 110 H UNK 0 1.635 -1.865 -7.250 0.00 0.00 H+0 HETATM 111 H UNK 0 1.027 -3.299 -6.424 0.00 0.00 H+0 HETATM 112 H UNK 0 1.052 -2.216 -4.439 0.00 0.00 H+0 HETATM 113 H UNK 0 0.199 -0.293 -3.036 0.00 0.00 H+0 HETATM 114 H UNK 0 1.567 2.338 -3.786 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.731 3.926 -2.619 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.437 3.932 -4.879 0.00 0.00 H+0 HETATM 117 H UNK 0 0.383 3.909 -4.759 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.500 5.386 -4.266 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.090 5.620 -2.307 0.00 0.00 H+0 HETATM 120 H UNK 0 2.048 3.903 -1.565 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.405 4.327 -0.632 0.00 0.00 H+0 HETATM 122 H UNK 0 0.814 6.097 0.549 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.022 6.088 0.751 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.241 6.649 -0.763 0.00 0.00 H+0 HETATM 125 H UNK 0 1.214 3.555 0.651 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.737 1.282 2.460 0.00 0.00 H+0 HETATM 127 H UNK 0 0.812 -0.515 0.733 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.983 -4.745 -2.789 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.655 -2.629 -3.317 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.926 -3.781 -3.780 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.119 -3.152 -0.925 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.453 -3.113 -2.671 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.711 -5.087 -1.589 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.934 -6.485 -0.165 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.348 -7.154 -0.993 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.092 -7.942 -2.854 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.860 -7.367 -3.244 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.626 -7.002 -1.579 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.327 -9.566 -1.576 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.473 -8.872 0.105 0.00 0.00 H+0 HETATM 141 H UNK 0 0.922 -5.769 1.385 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.308 -5.699 2.673 0.00 0.00 H+0 HETATM 143 H UNK 0 1.189 -3.060 2.472 0.00 0.00 H+0 HETATM 144 H UNK 0 0.134 -1.648 2.739 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.341 -3.221 3.368 0.00 0.00 H+0 HETATM 146 H UNK 0 2.176 1.765 1.671 0.00 0.00 H+0 HETATM 147 H UNK 0 3.423 0.954 2.551 0.00 0.00 H+0 HETATM 148 H UNK 0 4.337 -2.368 1.944 0.00 0.00 H+0 HETATM 149 H UNK 0 3.522 -1.041 -0.068 0.00 0.00 H+0 HETATM 150 H UNK 0 4.283 0.440 0.711 0.00 0.00 H+0 HETATM 151 H UNK 0 6.281 -1.033 0.780 0.00 0.00 H+0 HETATM 152 H UNK 0 6.204 -1.357 2.769 0.00 0.00 H+0 HETATM 153 H UNK 0 5.742 1.149 3.190 0.00 0.00 H+0 HETATM 154 H UNK 0 4.944 -1.675 4.710 0.00 0.00 H+0 HETATM 155 H UNK 0 6.835 -0.047 4.440 0.00 0.00 H+0 HETATM 156 H UNK 0 2.911 -0.702 5.052 0.00 0.00 H+0 HETATM 157 H UNK 0 2.309 0.304 6.353 0.00 0.00 H+0 HETATM 158 H UNK 0 0.185 2.360 6.928 0.00 0.00 H+0 HETATM 159 H UNK 0 1.048 4.591 7.106 0.00 0.00 H+0 HETATM 160 H UNK 0 0.522 3.975 8.736 0.00 0.00 H+0 HETATM 161 H UNK 0 2.494 4.444 9.389 0.00 0.00 H+0 HETATM 162 H UNK 0 0.935 2.027 9.411 0.00 0.00 H+0 HETATM 163 H UNK 0 0.151 0.331 7.397 0.00 0.00 H+0 HETATM 164 H UNK 0 2.922 1.066 9.790 0.00 0.00 H+0 HETATM 165 H UNK 0 1.782 -3.316 9.848 0.00 0.00 H+0 HETATM 166 H UNK 0 3.491 -3.396 9.335 0.00 0.00 H+0 HETATM 167 H UNK 0 4.126 2.098 8.045 0.00 0.00 H+0 HETATM 168 H UNK 0 5.196 0.200 8.450 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.734 2.457 4.157 0.00 0.00 H+0 HETATM 170 H UNK 0 1.769 5.884 4.213 0.00 0.00 H+0 HETATM 171 H UNK 0 2.786 4.199 2.599 0.00 0.00 H+0 HETATM 172 H UNK 0 2.395 0.320 -1.967 0.00 0.00 H+0 HETATM 173 H UNK 0 2.947 0.985 -4.805 0.00 0.00 H+0 HETATM 174 H UNK 0 4.314 0.022 -4.003 0.00 0.00 H+0 HETATM 175 H UNK 0 3.757 1.567 -3.303 0.00 0.00 H+0 HETATM 176 H UNK 0 3.622 -1.445 -2.793 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 CONECT 3 2 4 99 100 CONECT 4 3 5 101 102 CONECT 5 4 6 103 104 CONECT 6 5 7 105 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 95 CONECT 10 9 11 106 CONECT 11 10 12 CONECT 12 11 13 95 CONECT 13 12 14 94 CONECT 14 13 15 107 CONECT 15 14 16 CONECT 16 15 17 94 CONECT 17 16 18 108 109 CONECT 18 17 19 110 111 CONECT 19 18 20 112 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 91 113 CONECT 23 22 24 114 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 115 CONECT 27 26 116 117 118 CONECT 28 26 29 30 119 CONECT 29 28 120 CONECT 30 28 31 32 121 CONECT 31 30 122 123 124 CONECT 32 30 33 125 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 59 126 CONECT 36 35 37 127 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 57 CONECT 40 39 41 CONECT 41 40 42 54 CONECT 42 41 43 47 128 CONECT 43 42 44 129 130 CONECT 44 43 45 46 CONECT 45 44 131 132 CONECT 46 44 CONECT 47 42 48 133 CONECT 48 47 49 134 135 CONECT 49 48 50 51 136 CONECT 50 49 137 138 CONECT 51 49 52 53 CONECT 52 51 139 140 CONECT 53 51 CONECT 54 41 55 CONECT 55 54 56 57 CONECT 56 55 141 142 CONECT 57 55 58 39 CONECT 58 57 143 144 145 CONECT 59 35 60 86 146 CONECT 60 59 61 CONECT 61 60 62 70 147 CONECT 62 61 63 CONECT 63 62 64 66 148 CONECT 64 63 65 149 150 CONECT 65 64 151 CONECT 66 63 67 68 152 CONECT 67 66 153 CONECT 68 66 69 70 154 CONECT 69 68 155 CONECT 70 68 71 61 156 CONECT 71 70 72 CONECT 72 71 73 84 157 CONECT 73 72 74 CONECT 74 73 75 77 158 CONECT 75 74 76 159 160 CONECT 76 75 161 CONECT 77 74 78 79 162 CONECT 78 77 163 CONECT 79 77 80 84 164 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 165 166 CONECT 83 81 CONECT 84 79 85 72 167 CONECT 85 84 168 CONECT 86 59 87 90 CONECT 87 86 88 169 CONECT 88 87 89 CONECT 89 88 90 170 CONECT 90 89 86 171 CONECT 91 22 92 93 172 CONECT 92 91 173 174 175 CONECT 93 91 176 CONECT 94 16 13 CONECT 95 12 9 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 3 CONECT 100 3 CONECT 101 4 CONECT 102 4 CONECT 103 5 CONECT 104 5 CONECT 105 6 CONECT 106 10 CONECT 107 14 CONECT 108 17 CONECT 109 17 CONECT 110 18 CONECT 111 18 CONECT 112 19 CONECT 113 22 CONECT 114 23 CONECT 115 26 CONECT 116 27 CONECT 117 27 CONECT 118 27 CONECT 119 28 CONECT 120 29 CONECT 121 30 CONECT 122 31 CONECT 123 31 CONECT 124 31 CONECT 125 32 CONECT 126 35 CONECT 127 36 CONECT 128 42 CONECT 129 43 CONECT 130 43 CONECT 131 45 CONECT 132 45 CONECT 133 47 CONECT 134 48 CONECT 135 48 CONECT 136 49 CONECT 137 50 CONECT 138 50 CONECT 139 52 CONECT 140 52 CONECT 141 56 CONECT 142 56 CONECT 143 58 CONECT 144 58 CONECT 145 58 CONECT 146 59 CONECT 147 61 CONECT 148 63 CONECT 149 64 CONECT 150 64 CONECT 151 65 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 72 CONECT 158 74 CONECT 159 75 CONECT 160 75 CONECT 161 76 CONECT 162 77 CONECT 163 78 CONECT 164 79 CONECT 165 82 CONECT 166 82 CONECT 167 84 CONECT 168 85 CONECT 169 87 CONECT 170 89 CONECT 171 90 CONECT 172 91 CONECT 173 92 CONECT 174 92 CONECT 175 92 CONECT 176 93 MASTER 0 0 0 0 0 0 0 0 176 0 362 0 END SMILES for NP0021352 (Bleomycin demethyl A2)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]([H])(C2=C([H])N=C([H])N2[H])[C@]([H])(N([H])C(=O)C2=NC(=NC(N([H])[H])=C2C([H])([H])[H])[C@@]([H])(N([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C2=NC(=C([H])S2)C2=NC(=C([H])S2)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)N([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0021352 (Bleomycin demethyl A2)InChI=1S/C54H81N17O21S3/c1-19-32(68-45(71-43(19)57)24(11-30(56)75)63-12-23(55)44(58)81)49(85)70-34(40(25-13-60-18-64-25)90-53-42(38(79)36(77)28(14-72)89-53)91-52-39(80)41(92-54(59)87)37(78)29(15-73)88-52)50(86)65-21(3)35(76)20(2)46(82)69-33(22(4)74)48(84)62-9-7-31-66-27(17-94-31)51-67-26(16-95-51)47(83)61-8-6-10-93-5/h13,16-18,20-24,28-29,33-42,52-53,63,72-74,76-80H,6-12,14-15,55H2,1-5H3,(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)/t20-,21+,22+,23-,24+,28+,29-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,52+,53+/m1/s1 3D Structure for NP0021352 (Bleomycin demethyl A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H81N17O21S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1400.5200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1399.49551 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S,4R)-3-hydroxy-4-{[(1R,2S)-2-hydroxy-1-({2-[4-(4-{[3-(methylsulfanyl)propyl]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,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S,4R)-3-hydroxy-4-{[(1R,2S)-2-hydroxy-1-({2-[4-(4-{[3-(methylsulfanyl)propyl]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 | CSCCCNC(=O)C1=CSC(=N1)C1=CSC(CCNC(=O)[C@H](NC(=O)[C@H](C)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)C2=C(C)C(N)=NC(=N2)[C@H](CC(N)=O)NC[C@@H](N)C(N)=O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](OC(N)=O)[C@H]2O)C2=CN=CN2)[C@H](C)O)=N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H81N17O21S3/c1-19-32(68-45(71-43(19)57)24(11-30(56)75)63-12-23(55)44(58)81)49(85)70-34(40(25-13-60-18-64-25)90-53-42(38(79)36(77)28(14-72)89-53)91-52-39(80)41(92-54(59)87)37(78)29(15-73)88-52)50(86)65-21(3)35(76)20(2)46(82)69-33(22(4)74)48(84)62-9-7-31-66-27(17-94-31)51-67-26(16-95-51)47(83)61-8-6-10-93-5/h13,16-18,20-24,28-29,33-42,52-53,63,72-74,76-80H,6-12,14-15,55H2,1-5H3,(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)/t20-,21+,22+,23-,24+,28+,29-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,52+,53+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FWTQNWDTHLXHFI-MNDGTESASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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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 | NPA021450 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443309 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589347 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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