Showing metabocard for Bleomycin (HMDB0014435)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-06 15:16:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:51:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0014435 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bleomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bleomycin, also known as bleomycin sulfate or BLM, belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component. Thus, bleomycin is considered to be a non-ribosomal peptide/polyketide hybrid lipid molecule. Bleomycin is a drug which is used for palliative treatment in the management malignant neoplasm (trachea, bronchus, lung), squamous cell carcinoma, and lymphomas. Bleomycin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Bleomycin is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Umezawa published his discovery in 1966. Any previous treatment with bleomycin should therefore always be disclosed to the anaesthetist prior to undergoing a procedure requiring general anaesthesia. The most serious complication of bleomycin, occurring upon increasing dosage, is pulmonary fibrosis and impaired lung function. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0014435 (Bleomycin)
Mrv0541 02231214342D
96101 0 0 1 0 999 V2000
6.6829 4.9971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7076 3.3186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 -1.3741 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
16.7281 0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0135 -1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1570 0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2990 -0.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1570 -0.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1570 -2.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1570 2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7281 1.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5860 1.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0135 -3.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5860 -0.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0509 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5860 2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7422 3.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5795 -1.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3994 3.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5263 4.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6798 2.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1080 -4.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0134 -5.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4747 0.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1438 -0.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6658 -2.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7081 1.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3825 -2.6614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8714 3.8466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3047 2.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7669 -2.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4241 -1.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8598 -3.1010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1760 -0.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4316 4.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4508 -4.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2349 -3.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6706 -4.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9147 3.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6679 2.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0596 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7281 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4425 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4425 -1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0135 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4425 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7281 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4425 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1570 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8714 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8714 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7281 -3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4866 -0.8342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5860 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9563 -0.2021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2044 -1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2384 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8714 3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4113 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9903 1.9803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4600 2.6123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8616 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1579 -2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6475 2.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8028 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0492 -1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3653 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1172 3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5188 -0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7744 3.5898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9544 -2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7064 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0566 4.3651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8010 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6723 -2.9578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9620 3.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2026 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8691 4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5777 -3.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6192 3.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9205 -4.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7652 -4.0195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0888 4.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4830 -4.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2764 4.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 3.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5246 3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8246 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 -2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 85 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 90 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
4 42 1 0 0 0 0
4 46 1 0 0 0 0
5 45 1 0 0 0 0
5 47 1 0 0 0 0
6 46 1 0 0 0 0
6 51 1 0 0 0 0
7 45 1 0 0 0 0
53 7 1 1 0 0 0
8 43 1 0 0 0 0
9 44 1 0 0 0 0
10 49 1 0 0 0 0
10 58 1 0 0 0 0
11 48 1 0 0 0 0
12 50 1 0 0 0 0
13 52 1 0 0 0 0
14 54 1 0 0 0 0
15 57 2 0 0 0 0
16 58 2 0 0 0 0
61 17 1 6 0 0 0
18 62 2 0 0 0 0
19 68 2 0 0 0 0
73 20 1 6 0 0 0
21 76 2 0 0 0 0
22 81 2 0 0 0 0
23 84 2 0 0 0 0
24 91 2 0 0 0 0
55 25 1 6 0 0 0
25 62 1 0 0 0 0
26 56 1 0 0 0 0
26 63 1 0 0 0 0
27 57 1 0 0 0 0
60 27 1 1 0 0 0
28 59 1 0 0 0 0
28 63 2 0 0 0 0
29 58 1 0 0 0 0
30 68 1 0 0 0 0
70 30 1 6 0 0 0
31 66 1 0 0 0 0
31 71 2 0 0 0 0
32 71 1 0 0 0 0
32 72 2 0 0 0 0
75 33 1 6 0 0 0
33 79 1 0 0 0 0
34 72 1 0 0 0 0
35 76 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
82 37 1 1 0 0 0
38 84 1 0 0 0 0
39 85 2 0 0 0 0
39 86 1 0 0 0 0
40 88 2 0 0 0 0
40 89 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
42 43 1 0 0 0 0
42 45 1 0 0 0 0
43 44 1 0 0 0 0
44 47 1 0 0 0 0
46 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 54 1 0 0 0 0
53 55 1 0 0 0 0
53 56 1 0 0 0 0
55 57 1 0 0 0 0
56 59 2 0 0 0 0
60 61 1 0 0 0 0
60 65 1 0 0 0 0
61 64 1 0 0 0 0
62 66 1 0 0 0 0
64 67 1 6 0 0 0
64 68 1 0 0 0 0
66 69 2 0 0 0 0
69 72 1 0 0 0 0
69 74 1 0 0 0 0
70 73 1 0 0 0 0
70 76 1 0 0 0 0
71 75 1 0 0 0 0
73 78 1 0 0 0 0
75 77 1 0 0 0 0
77 81 1 0 0 0 0
79 82 1 0 0 0 0
80 83 1 0 0 0 0
82 84 1 0 0 0 0
83 85 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
M CHG 1 3 1
M END
3D MOL for HMDB0014435 (Bleomycin)HMDB0014435
RDKit 3D
Bleomycin
180185 0 0 0 0 0 0 0 0999 V2000
0.4155 -3.1143 3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 -4.1407 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 -5.4386 2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -5.7711 3.6573 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 -6.4005 1.6736 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 -6.1733 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 -7.3135 -0.3153 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0746 -8.3451 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 -7.7585 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 -8.5096 -0.5869 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 -6.5759 -1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -6.7943 -1.6791 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 -7.8206 -2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 -7.2391 -4.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5041 -6.6174 -4.5111 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -6.3046 -4.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 -6.6158 -3.6125 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 -5.1386 -4.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1281 -4.9380 0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 -3.8732 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -2.5780 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 -2.3850 -0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -1.4947 1.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1482 -0.2332 1.2584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3971 0.9750 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 0.9934 2.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 2.1877 0.9818 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 3.4370 1.2173 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1051 4.3718 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 3.8697 -0.0526 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4261 4.1374 -1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 4.9549 0.1098 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1297 6.2000 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 5.1583 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 5.0449 -2.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 5.4498 -1.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6216 5.6655 -2.0851 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7064 4.6488 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 3.7812 -1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8615 4.5994 -2.7900 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8687 3.5857 -2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3020 2.2069 -2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3416 1.1889 -2.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3470 0.6603 -1.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2919 -0.1444 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2986 -0.7565 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3747 -0.5510 1.5605 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5109 -1.0709 2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4478 -0.9102 3.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2517 -0.7021 3.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7878 -0.9914 5.1265 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8240 -0.8775 6.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 0.3439 6.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 1.5973 6.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 3.0015 6.2347 S 0 0 0 0 0 3 0 0 0 0 0 0
3.7246 2.8766 4.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6244 4.4863 6.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6339 -1.8181 2.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4262 -1.7223 1.4388 S 0 0 0 0 0 0 0 0 0 0 0 0
9.2655 -0.4265 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7293 0.5253 -3.0049 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 7.0155 -1.9797 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3842 8.1785 -2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 7.0925 -0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -0.0396 1.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2495 -1.0476 0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -0.4635 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3905 -0.7193 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2496 -0.8344 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6823 -0.8502 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5819 -0.9666 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9533 -2.2092 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7757 -2.4787 -2.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 -2.1563 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 -2.5846 -3.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8530 -0.8265 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -0.9243 -2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 -0.0164 -3.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 0.6955 -2.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9455 0.6608 -3.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0269 -0.2573 -2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1724 0.2109 -1.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 0.4032 -4.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 1.3088 -5.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 0.4431 -5.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 0.3725 -6.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9810 1.3626 -7.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0918 1.2027 -8.7504 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 2.4064 -6.7358 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 -0.5996 -4.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 -1.7589 -4.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 -0.2395 2.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1323 -0.6342 3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0482 -0.7096 4.8864 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 -0.3673 5.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -0.0898 4.0685 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -2.9833 4.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 -3.4842 3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 -2.1884 2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 -5.4992 3.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 -6.2850 4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 -7.8128 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 -9.2892 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 -8.5767 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 -8.1412 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -9.4252 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -6.1474 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 -8.3224 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -8.5914 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9335 -8.0880 -4.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0103 -7.1896 -5.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 -5.6775 -4.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -7.4823 -3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9555 -5.9703 -3.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4658 -1.5774 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -0.3338 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 2.2436 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 3.2256 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 3.7405 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 5.1372 2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 4.7685 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 2.9438 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 4.3186 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2650 4.6307 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 7.0850 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 6.4246 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 6.2845 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 5.5346 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 5.5757 -3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9760 5.2831 -3.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7070 3.7347 -3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2954 3.6504 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 1.9993 -3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 1.9881 -2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8082 -1.1372 5.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3390 -0.9295 7.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 -1.7802 6.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 0.3746 7.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 0.4262 5.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4856 1.6134 7.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3761 1.6297 5.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 1.9604 4.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 3.7543 4.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4186 2.6668 3.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 5.3689 6.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 4.6933 5.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5851 4.3990 6.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9486 -2.3365 3.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1547 -1.0777 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0744 7.0449 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 9.0130 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 7.9273 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 8.6598 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3469 7.9654 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 0.9125 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 0.6736 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2107 -0.0435 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9293 0.1563 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8727 -1.5935 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2236 -0.4254 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1019 -2.9789 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0459 -3.4359 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9414 -2.8965 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0918 -2.4776 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3286 0.0193 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 0.7484 -3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 1.6998 -3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 -0.1494 -2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2510 -1.3068 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 -0.2876 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 -0.6469 -4.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 0.8027 -5.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 1.4482 -4.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 1.1321 -9.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 1.1424 -9.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 -0.9082 -4.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 -2.1859 -3.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0234 -0.8487 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -0.3265 6.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 0.2042 4.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
6 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
48 58 2 0
58 59 1 0
45 60 2 0
60 61 1 0
37 62 1 0
62 63 1 0
62 64 1 0
24 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
69 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
80 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 2 0
85 90 1 0
90 91 1 0
65 92 1 0
92 93 2 0
93 94 1 0
94 95 2 0
95 96 1 0
20 2 1 0
61 43 1 0
76 67 1 0
90 78 1 0
96 92 1 0
59 46 1 0
1 97 1 0
1 98 1 0
1 99 1 0
4100 1 0
4101 1 0
7102 1 1
8103 1 0
8104 1 0
10105 1 0
10106 1 0
12107 1 0
13108 1 0
13109 1 0
14110 1 6
15111 1 0
15112 1 0
17113 1 0
17114 1 0
23115 1 0
24116 1 6
27117 1 0
28118 1 1
29119 1 0
29120 1 0
29121 1 0
30122 1 6
31123 1 0
32124 1 1
33125 1 0
33126 1 0
33127 1 0
36128 1 0
37129 1 6
40130 1 0
41131 1 0
41132 1 0
42133 1 0
42134 1 0
51135 1 0
52136 1 0
52137 1 0
53138 1 0
53139 1 0
54140 1 0
54141 1 0
56142 1 0
56143 1 0
56144 1 0
57145 1 0
57146 1 0
57147 1 0
58148 1 0
60149 1 0
62150 1 6
63151 1 0
63152 1 0
63153 1 0
64154 1 0
65155 1 6
67156 1 0
69157 1 0
70158 1 0
70159 1 0
71160 1 0
72161 1 0
73162 1 0
74163 1 0
75164 1 0
76165 1 0
78166 1 0
80167 1 0
81168 1 0
81169 1 0
82170 1 0
83171 1 0
84172 1 0
85173 1 0
88174 1 0
88175 1 0
90176 1 0
91177 1 0
93178 1 0
95179 1 0
96180 1 0
M CHG 1 55 1
M END
3D SDF for HMDB0014435 (Bleomycin)
Mrv0541 02231214342D
96101 0 0 1 0 999 V2000
6.6829 4.9971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7076 3.3186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 -1.3741 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
16.7281 0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0135 -1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1570 0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2990 -0.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1570 -0.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1570 -2.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1570 2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7281 1.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5860 1.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0135 -3.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5860 -0.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0509 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5860 2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7422 3.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5795 -1.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3994 3.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5263 4.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6798 2.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1080 -4.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0134 -5.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4747 0.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1438 -0.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6658 -2.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7081 1.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3825 -2.6614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8714 3.8466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3047 2.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7669 -2.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4241 -1.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8598 -3.1010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1760 -0.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4316 4.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4508 -4.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2349 -3.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6706 -4.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9147 3.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6679 2.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0596 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7281 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4425 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4425 -1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0135 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4425 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7281 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4425 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1570 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8714 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8714 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7281 -3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4866 -0.8342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5860 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9563 -0.2021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2044 -1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2384 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8714 3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4113 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9903 1.9803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4600 2.6123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8616 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1579 -2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6475 2.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8028 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0492 -1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3653 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1172 3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5188 -0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7744 3.5898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9544 -2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7064 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0566 4.3651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8010 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6723 -2.9578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9620 3.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2026 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8691 4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5777 -3.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6192 3.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9205 -4.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7652 -4.0195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0888 4.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4830 -4.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2764 4.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 3.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5246 3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8246 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 -2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 85 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 90 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
4 42 1 0 0 0 0
4 46 1 0 0 0 0
5 45 1 0 0 0 0
5 47 1 0 0 0 0
6 46 1 0 0 0 0
6 51 1 0 0 0 0
7 45 1 0 0 0 0
53 7 1 1 0 0 0
8 43 1 0 0 0 0
9 44 1 0 0 0 0
10 49 1 0 0 0 0
10 58 1 0 0 0 0
11 48 1 0 0 0 0
12 50 1 0 0 0 0
13 52 1 0 0 0 0
14 54 1 0 0 0 0
15 57 2 0 0 0 0
16 58 2 0 0 0 0
61 17 1 6 0 0 0
18 62 2 0 0 0 0
19 68 2 0 0 0 0
73 20 1 6 0 0 0
21 76 2 0 0 0 0
22 81 2 0 0 0 0
23 84 2 0 0 0 0
24 91 2 0 0 0 0
55 25 1 6 0 0 0
25 62 1 0 0 0 0
26 56 1 0 0 0 0
26 63 1 0 0 0 0
27 57 1 0 0 0 0
60 27 1 1 0 0 0
28 59 1 0 0 0 0
28 63 2 0 0 0 0
29 58 1 0 0 0 0
30 68 1 0 0 0 0
70 30 1 6 0 0 0
31 66 1 0 0 0 0
31 71 2 0 0 0 0
32 71 1 0 0 0 0
32 72 2 0 0 0 0
75 33 1 6 0 0 0
33 79 1 0 0 0 0
34 72 1 0 0 0 0
35 76 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
82 37 1 1 0 0 0
38 84 1 0 0 0 0
39 85 2 0 0 0 0
39 86 1 0 0 0 0
40 88 2 0 0 0 0
40 89 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
42 43 1 0 0 0 0
42 45 1 0 0 0 0
43 44 1 0 0 0 0
44 47 1 0 0 0 0
46 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 54 1 0 0 0 0
53 55 1 0 0 0 0
53 56 1 0 0 0 0
55 57 1 0 0 0 0
56 59 2 0 0 0 0
60 61 1 0 0 0 0
60 65 1 0 0 0 0
61 64 1 0 0 0 0
62 66 1 0 0 0 0
64 67 1 6 0 0 0
64 68 1 0 0 0 0
66 69 2 0 0 0 0
69 72 1 0 0 0 0
69 74 1 0 0 0 0
70 73 1 0 0 0 0
70 76 1 0 0 0 0
71 75 1 0 0 0 0
73 78 1 0 0 0 0
75 77 1 0 0 0 0
77 81 1 0 0 0 0
79 82 1 0 0 0 0
80 83 1 0 0 0 0
82 84 1 0 0 0 0
83 85 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
M CHG 1 3 1
M END
> <DATABASE_ID>
HMDB0014435
> <DATABASE_NAME>
hmdb
> <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](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C
> <INCHI_IDENTIFIER>
InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1
> <INCHI_KEY>
OYVAGSVQBOHSSS-WXFSZRTFSA-O
> <FORMULA>
C55H84N17O21S3
> <MOLECULAR_WEIGHT>
1415.552
> <EXACT_MASS>
1414.518979905
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
142.03063073159115
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-[(3-{[4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium
> <ALOGPS_LOGP>
-0.52
> <JCHEM_LOGP>
-9.710222821542613
> <ALOGPS_LOGS>
-4.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.981057644741359
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.343569780146002
> <JCHEM_PKA_STRONGEST_BASIC>
7.668791734854689
> <JCHEM_POLAR_SURFACE_AREA>
627.0699999999997
> <JCHEM_REFRACTIVITY>
344.15939999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.82e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
bleomycin
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0014435 (Bleomycin)HMDB0014435
RDKit 3D
Bleomycin
180185 0 0 0 0 0 0 0 0999 V2000
0.4155 -3.1143 3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 -4.1407 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 -5.4386 2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -5.7711 3.6573 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 -6.4005 1.6736 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 -6.1733 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 -7.3135 -0.3153 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0746 -8.3451 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 -7.7585 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 -8.5096 -0.5869 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 -6.5759 -1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -6.7943 -1.6791 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 -7.8206 -2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 -7.2391 -4.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5041 -6.6174 -4.5111 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -6.3046 -4.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 -6.6158 -3.6125 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 -5.1386 -4.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1281 -4.9380 0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 -3.8732 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -2.5780 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 -2.3850 -0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -1.4947 1.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1482 -0.2332 1.2584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3971 0.9750 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 0.9934 2.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 2.1877 0.9818 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 3.4370 1.2173 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1051 4.3718 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 3.8697 -0.0526 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4261 4.1374 -1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 4.9549 0.1098 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1297 6.2000 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 5.1583 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 5.0449 -2.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 5.4498 -1.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6216 5.6655 -2.0851 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7064 4.6488 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 3.7812 -1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8615 4.5994 -2.7900 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8687 3.5857 -2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3020 2.2069 -2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3416 1.1889 -2.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3470 0.6603 -1.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2919 -0.1444 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2986 -0.7565 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3747 -0.5510 1.5605 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5109 -1.0709 2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4478 -0.9102 3.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2517 -0.7021 3.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7878 -0.9914 5.1265 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8240 -0.8775 6.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 0.3439 6.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 1.5973 6.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 3.0015 6.2347 S 0 0 0 0 0 3 0 0 0 0 0 0
3.7246 2.8766 4.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6244 4.4863 6.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6339 -1.8181 2.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4262 -1.7223 1.4388 S 0 0 0 0 0 0 0 0 0 0 0 0
9.2655 -0.4265 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7293 0.5253 -3.0049 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 7.0155 -1.9797 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3842 8.1785 -2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 7.0925 -0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -0.0396 1.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2495 -1.0476 0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -0.4635 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3905 -0.7193 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2496 -0.8344 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6823 -0.8502 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5819 -0.9666 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9533 -2.2092 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7757 -2.4787 -2.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 -2.1563 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 -2.5846 -3.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8530 -0.8265 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -0.9243 -2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 -0.0164 -3.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 0.6955 -2.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9455 0.6608 -3.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0269 -0.2573 -2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1724 0.2109 -1.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 0.4032 -4.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 1.3088 -5.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 0.4431 -5.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 0.3725 -6.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9810 1.3626 -7.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0918 1.2027 -8.7504 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 2.4064 -6.7358 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 -0.5996 -4.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 -1.7589 -4.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 -0.2395 2.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1323 -0.6342 3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0482 -0.7096 4.8864 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 -0.3673 5.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -0.0898 4.0685 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -2.9833 4.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 -3.4842 3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 -2.1884 2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 -5.4992 3.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 -6.2850 4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 -7.8128 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 -9.2892 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 -8.5767 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 -8.1412 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -9.4252 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -6.1474 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 -8.3224 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -8.5914 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9335 -8.0880 -4.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0103 -7.1896 -5.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 -5.6775 -4.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -7.4823 -3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9555 -5.9703 -3.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4658 -1.5774 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -0.3338 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 2.2436 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 3.2256 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 3.7405 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 5.1372 2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 4.7685 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 2.9438 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 4.3186 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2650 4.6307 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 7.0850 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 6.4246 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 6.2845 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 5.5346 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 5.5757 -3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9760 5.2831 -3.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7070 3.7347 -3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2954 3.6504 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 1.9993 -3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 1.9881 -2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8082 -1.1372 5.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3390 -0.9295 7.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 -1.7802 6.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 0.3746 7.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 0.4262 5.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4856 1.6134 7.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3761 1.6297 5.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 1.9604 4.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 3.7543 4.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4186 2.6668 3.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 5.3689 6.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 4.6933 5.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5851 4.3990 6.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9486 -2.3365 3.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1547 -1.0777 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0744 7.0449 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 9.0130 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 7.9273 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 8.6598 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3469 7.9654 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 0.9125 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 0.6736 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2107 -0.0435 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9293 0.1563 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8727 -1.5935 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2236 -0.4254 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1019 -2.9789 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0459 -3.4359 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9414 -2.8965 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0918 -2.4776 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3286 0.0193 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 0.7484 -3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 1.6998 -3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 -0.1494 -2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2510 -1.3068 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 -0.2876 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 -0.6469 -4.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 0.8027 -5.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 1.4482 -4.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 1.1321 -9.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 1.1424 -9.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 -0.9082 -4.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 -2.1859 -3.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0234 -0.8487 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -0.3265 6.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 0.2042 4.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
6 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
48 58 2 0
58 59 1 0
45 60 2 0
60 61 1 0
37 62 1 0
62 63 1 0
62 64 1 0
24 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
69 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
80 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 2 0
85 90 1 0
90 91 1 0
65 92 1 0
92 93 2 0
93 94 1 0
94 95 2 0
95 96 1 0
20 2 1 0
61 43 1 0
76 67 1 0
90 78 1 0
96 92 1 0
59 46 1 0
1 97 1 0
1 98 1 0
1 99 1 0
4100 1 0
4101 1 0
7102 1 1
8103 1 0
8104 1 0
10105 1 0
10106 1 0
12107 1 0
13108 1 0
13109 1 0
14110 1 6
15111 1 0
15112 1 0
17113 1 0
17114 1 0
23115 1 0
24116 1 6
27117 1 0
28118 1 1
29119 1 0
29120 1 0
29121 1 0
30122 1 6
31123 1 0
32124 1 1
33125 1 0
33126 1 0
33127 1 0
36128 1 0
37129 1 6
40130 1 0
41131 1 0
41132 1 0
42133 1 0
42134 1 0
51135 1 0
52136 1 0
52137 1 0
53138 1 0
53139 1 0
54140 1 0
54141 1 0
56142 1 0
56143 1 0
56144 1 0
57145 1 0
57146 1 0
57147 1 0
58148 1 0
60149 1 0
62150 1 6
63151 1 0
63152 1 0
63153 1 0
64154 1 0
65155 1 6
67156 1 0
69157 1 0
70158 1 0
70159 1 0
71160 1 0
72161 1 0
73162 1 0
74163 1 0
75164 1 0
76165 1 0
78166 1 0
80167 1 0
81168 1 0
81169 1 0
82170 1 0
83171 1 0
84172 1 0
85173 1 0
88174 1 0
88175 1 0
90176 1 0
91177 1 0
93178 1 0
95179 1 0
96180 1 0
M CHG 1 55 1
M END
PDB for HMDB0014435 (Bleomycin)HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 S UNK 0 12.475 9.328 0.000 0.00 0.00 S+0 HETATM 2 S UNK 0 8.788 6.195 0.000 0.00 0.00 S+0 HETATM 3 S UNK 0 4.294 -2.565 0.000 0.00 0.00 S+1 HETATM 4 O UNK 0 31.226 0.250 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 29.892 -3.600 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 33.893 0.250 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 28.558 -1.290 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 33.893 -1.290 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 33.893 -4.370 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 33.893 4.870 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 31.226 3.330 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 36.561 3.330 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 29.892 -6.680 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 36.561 -1.290 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 28.095 1.337 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 36.561 4.870 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 25.652 6.324 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 23.482 -3.539 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 23.146 7.236 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 19.649 9.328 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 18.069 4.986 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 18.868 -8.415 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 16.825 -10.130 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 10.219 1.268 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 24.535 -0.645 0.000 0.00 0.00 N+0 HETATM 26 N UNK 0 27.376 -4.281 0.000 0.00 0.00 N+0 HETATM 27 N UNK 0 25.588 2.250 0.000 0.00 0.00 N+0 HETATM 28 N UNK 0 24.981 -4.968 0.000 0.00 0.00 N+0 HETATM 29 N UNK 0 35.227 7.180 0.000 0.00 0.00 N+0 HETATM 30 N UNK 0 21.102 5.521 0.000 0.00 0.00 N+0 HETATM 31 N UNK 0 21.965 -3.807 0.000 0.00 0.00 N+0 HETATM 32 N UNK 0 19.458 -2.894 0.000 0.00 0.00 N+0 HETATM 33 N UNK 0 18.405 -5.789 0.000 0.00 0.00 N+0 HETATM 34 N UNK 0 18.995 -0.267 0.000 0.00 0.00 N+0 HETATM 35 N UNK 0 17.606 7.613 0.000 0.00 0.00 N+0 HETATM 36 N UNK 0 21.375 -9.328 0.000 0.00 0.00 N+0 HETATM 37 N UNK 0 15.372 -6.323 0.000 0.00 0.00 N+0 HETATM 38 N UNK 0 14.318 -9.218 0.000 0.00 0.00 N+0 HETATM 39 N UNK 0 12.907 6.874 0.000 0.00 0.00 N+0 HETATM 40 N UNK 0 10.580 4.464 0.000 0.00 0.00 N+0 HETATM 41 N UNK 0 7.578 1.639 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 31.226 -1.290 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 32.559 -2.060 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 32.559 -3.600 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 29.892 -2.060 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 32.559 1.020 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 31.226 -4.370 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 32.559 2.560 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 33.893 3.330 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 35.227 2.560 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 35.227 1.020 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 31.226 -5.910 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 27.042 -1.557 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 36.561 0.250 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 26.052 -0.377 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 26.515 -3.004 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.578 1.070 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 35.227 5.640 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 25.034 -3.429 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 26.115 3.697 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 25.125 4.876 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 24.008 -2.092 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 26.428 -5.495 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 23.609 4.609 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 27.632 3.964 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 22.492 -2.359 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 23.082 3.162 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 22.619 5.789 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 21.502 -1.180 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 20.112 6.701 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 20.448 -4.074 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 19.985 -1.447 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 20.639 8.148 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 22.029 0.268 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 19.922 -5.521 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 18.596 6.433 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 20.912 -6.701 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 22.156 8.415 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 17.878 -7.236 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 16.089 7.346 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 20.385 -8.148 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 16.362 -7.503 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 15.099 8.526 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 15.835 -8.950 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 13.583 8.258 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 11.382 7.088 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 11.115 8.605 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 10.313 5.981 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 9.220 3.741 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 8.113 4.811 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 9.006 2.216 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 7.364 0.114 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 5.936 -0.463 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 5.722 -1.988 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 3.080 -1.617 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 4.079 -4.090 0.000 0.00 0.00 C+0 CONECT 1 85 87 CONECT 2 88 90 CONECT 3 94 95 96 CONECT 4 42 46 CONECT 5 45 47 CONECT 6 46 51 CONECT 7 45 53 CONECT 8 43 CONECT 9 44 CONECT 10 49 58 CONECT 11 48 CONECT 12 50 CONECT 13 52 CONECT 14 54 CONECT 15 57 CONECT 16 58 CONECT 17 61 CONECT 18 62 CONECT 19 68 CONECT 20 73 CONECT 21 76 CONECT 22 81 CONECT 23 84 CONECT 24 91 CONECT 25 55 62 CONECT 26 56 63 CONECT 27 57 60 CONECT 28 59 63 CONECT 29 58 CONECT 30 68 70 CONECT 31 66 71 CONECT 32 71 72 CONECT 33 75 79 CONECT 34 72 CONECT 35 76 80 CONECT 36 81 CONECT 37 82 CONECT 38 84 CONECT 39 85 86 CONECT 40 88 89 CONECT 41 91 92 CONECT 42 4 43 45 CONECT 43 8 42 44 CONECT 44 9 43 47 CONECT 45 5 7 42 CONECT 46 4 6 48 CONECT 47 5 44 52 CONECT 48 11 46 49 CONECT 49 10 48 50 CONECT 50 12 49 51 CONECT 51 6 50 54 CONECT 52 13 47 CONECT 53 7 55 56 CONECT 54 14 51 CONECT 55 25 53 57 CONECT 56 26 53 59 CONECT 57 15 27 55 CONECT 58 10 16 29 CONECT 59 28 56 CONECT 60 27 61 65 CONECT 61 17 60 64 CONECT 62 18 25 66 CONECT 63 26 28 CONECT 64 61 67 68 CONECT 65 60 CONECT 66 31 62 69 CONECT 67 64 CONECT 68 19 30 64 CONECT 69 66 72 74 CONECT 70 30 73 76 CONECT 71 31 32 75 CONECT 72 32 34 69 CONECT 73 20 70 78 CONECT 74 69 CONECT 75 33 71 77 CONECT 76 21 35 70 CONECT 77 75 81 CONECT 78 73 CONECT 79 33 82 CONECT 80 35 83 CONECT 81 22 36 77 CONECT 82 37 79 84 CONECT 83 80 85 CONECT 84 23 38 82 CONECT 85 1 39 83 CONECT 86 39 87 88 CONECT 87 1 86 CONECT 88 2 40 86 CONECT 89 40 90 91 CONECT 90 2 89 CONECT 91 24 41 89 CONECT 92 41 93 CONECT 93 92 94 CONECT 94 3 93 CONECT 95 3 CONECT 96 3 MASTER 0 0 0 0 0 0 0 0 96 0 202 0 END 3D PDB for HMDB0014435 (Bleomycin)COMPND HMDB0014435 HETATM 1 C1 UNL 1 0.416 -3.114 3.241 1.00 0.00 C HETATM 2 C2 UNL 1 -0.052 -4.141 2.275 1.00 0.00 C HETATM 3 C3 UNL 1 0.377 -5.439 2.525 1.00 0.00 C HETATM 4 N1 UNL 1 1.167 -5.771 3.657 1.00 0.00 N HETATM 5 N2 UNL 1 0.025 -6.400 1.674 1.00 0.00 N HETATM 6 C4 UNL 1 -0.720 -6.173 0.596 1.00 0.00 C HETATM 7 C5 UNL 1 -1.044 -7.313 -0.315 1.00 0.00 C HETATM 8 C6 UNL 1 0.075 -8.345 -0.238 1.00 0.00 C HETATM 9 C7 UNL 1 1.359 -7.758 -0.645 1.00 0.00 C HETATM 10 N3 UNL 1 2.550 -8.510 -0.587 1.00 0.00 N HETATM 11 O1 UNL 1 1.396 -6.576 -1.048 1.00 0.00 O HETATM 12 N4 UNL 1 -1.167 -6.794 -1.679 1.00 0.00 N HETATM 13 C8 UNL 1 -1.525 -7.821 -2.613 1.00 0.00 C HETATM 14 C9 UNL 1 -1.708 -7.239 -4.016 1.00 0.00 C HETATM 15 N5 UNL 1 -0.504 -6.617 -4.511 1.00 0.00 N HETATM 16 C10 UNL 1 -2.845 -6.305 -4.053 1.00 0.00 C HETATM 17 N6 UNL 1 -4.155 -6.616 -3.613 1.00 0.00 N HETATM 18 O2 UNL 1 -2.645 -5.139 -4.506 1.00 0.00 O HETATM 19 N7 UNL 1 -1.128 -4.938 0.361 1.00 0.00 N HETATM 20 C11 UNL 1 -0.825 -3.873 1.169 1.00 0.00 C HETATM 21 C12 UNL 1 -1.348 -2.578 0.865 1.00 0.00 C HETATM 22 O3 UNL 1 -1.615 -2.385 -0.377 1.00 0.00 O HETATM 23 N8 UNL 1 -1.620 -1.495 1.701 1.00 0.00 N HETATM 24 C13 UNL 1 -2.148 -0.233 1.258 1.00 0.00 C HETATM 25 C14 UNL 1 -1.397 0.975 1.524 1.00 0.00 C HETATM 26 O4 UNL 1 -0.322 0.993 2.204 1.00 0.00 O HETATM 27 N9 UNL 1 -1.904 2.188 0.982 1.00 0.00 N HETATM 28 C15 UNL 1 -1.149 3.437 1.217 1.00 0.00 C HETATM 29 C16 UNL 1 -2.105 4.372 1.855 1.00 0.00 C HETATM 30 C17 UNL 1 -0.502 3.870 -0.053 1.00 0.00 C HETATM 31 O5 UNL 1 -1.426 4.137 -1.077 1.00 0.00 O HETATM 32 C18 UNL 1 0.485 4.955 0.110 1.00 0.00 C HETATM 33 C19 UNL 1 -0.130 6.200 0.627 1.00 0.00 C HETATM 34 C20 UNL 1 1.294 5.158 -1.150 1.00 0.00 C HETATM 35 O6 UNL 1 0.672 5.045 -2.225 1.00 0.00 O HETATM 36 N10 UNL 1 2.650 5.450 -1.037 1.00 0.00 N HETATM 37 C21 UNL 1 3.622 5.666 -2.085 1.00 0.00 C HETATM 38 C22 UNL 1 4.706 4.649 -1.951 1.00 0.00 C HETATM 39 O7 UNL 1 4.613 3.781 -1.047 1.00 0.00 O HETATM 40 N11 UNL 1 5.862 4.599 -2.790 1.00 0.00 N HETATM 41 C23 UNL 1 6.869 3.586 -2.561 1.00 0.00 C HETATM 42 C24 UNL 1 6.302 2.207 -2.776 1.00 0.00 C HETATM 43 C25 UNL 1 7.342 1.189 -2.310 1.00 0.00 C HETATM 44 N12 UNL 1 7.347 0.660 -1.093 1.00 0.00 N HETATM 45 C26 UNL 1 8.292 -0.144 -0.738 1.00 0.00 C HETATM 46 C27 UNL 1 8.299 -0.757 0.638 1.00 0.00 C HETATM 47 N13 UNL 1 7.375 -0.551 1.561 1.00 0.00 N HETATM 48 C28 UNL 1 7.511 -1.071 2.745 1.00 0.00 C HETATM 49 C29 UNL 1 6.448 -0.910 3.762 1.00 0.00 C HETATM 50 O8 UNL 1 5.252 -0.702 3.456 1.00 0.00 O HETATM 51 N14 UNL 1 6.788 -0.991 5.126 1.00 0.00 N HETATM 52 C30 UNL 1 5.824 -0.878 6.187 1.00 0.00 C HETATM 53 C31 UNL 1 4.990 0.344 6.190 1.00 0.00 C HETATM 54 C32 UNL 1 5.807 1.597 6.239 1.00 0.00 C HETATM 55 S1 UNL 1 4.683 3.002 6.235 1.00 0.00 S1+ HETATM 56 C33 UNL 1 3.725 2.877 4.724 1.00 0.00 C HETATM 57 C34 UNL 1 5.624 4.486 6.169 1.00 0.00 C HETATM 58 C35 UNL 1 8.634 -1.818 2.971 1.00 0.00 C HETATM 59 S2 UNL 1 9.426 -1.722 1.439 1.00 0.00 S HETATM 60 C36 UNL 1 9.266 -0.427 -1.653 1.00 0.00 C HETATM 61 S3 UNL 1 8.729 0.525 -3.005 1.00 0.00 S HETATM 62 C37 UNL 1 4.299 7.016 -1.980 1.00 0.00 C HETATM 63 C38 UNL 1 3.384 8.178 -2.161 1.00 0.00 C HETATM 64 O9 UNL 1 4.994 7.093 -0.744 1.00 0.00 O HETATM 65 C39 UNL 1 -3.622 -0.040 1.559 1.00 0.00 C HETATM 66 O10 UNL 1 -4.250 -1.048 0.780 1.00 0.00 O HETATM 67 C40 UNL 1 -5.070 -0.463 -0.162 1.00 0.00 C HETATM 68 O11 UNL 1 -6.391 -0.719 0.220 1.00 0.00 O HETATM 69 C41 UNL 1 -7.250 -0.834 -0.847 1.00 0.00 C HETATM 70 C42 UNL 1 -8.682 -0.850 -0.341 1.00 0.00 C HETATM 71 O12 UNL 1 -9.582 -0.967 -1.417 1.00 0.00 O HETATM 72 C43 UNL 1 -6.953 -2.209 -1.461 1.00 0.00 C HETATM 73 O13 UNL 1 -7.776 -2.479 -2.554 1.00 0.00 O HETATM 74 C44 UNL 1 -5.512 -2.156 -1.850 1.00 0.00 C HETATM 75 O14 UNL 1 -5.304 -2.585 -3.166 1.00 0.00 O HETATM 76 C45 UNL 1 -4.853 -0.826 -1.578 1.00 0.00 C HETATM 77 O15 UNL 1 -3.591 -0.924 -2.074 1.00 0.00 O HETATM 78 C46 UNL 1 -3.213 -0.016 -3.030 1.00 0.00 C HETATM 79 O16 UNL 1 -2.161 0.696 -2.627 1.00 0.00 O HETATM 80 C47 UNL 1 -0.946 0.661 -3.196 1.00 0.00 C HETATM 81 C48 UNL 1 0.027 -0.257 -2.454 1.00 0.00 C HETATM 82 O17 UNL 1 0.172 0.211 -1.175 1.00 0.00 O HETATM 83 C49 UNL 1 -0.859 0.403 -4.685 1.00 0.00 C HETATM 84 O18 UNL 1 -0.008 1.309 -5.255 1.00 0.00 O HETATM 85 C50 UNL 1 -2.277 0.443 -5.198 1.00 0.00 C HETATM 86 O19 UNL 1 -2.427 0.372 -6.562 1.00 0.00 O HETATM 87 C51 UNL 1 -2.981 1.363 -7.366 1.00 0.00 C HETATM 88 N15 UNL 1 -3.092 1.203 -8.750 1.00 0.00 N HETATM 89 O20 UNL 1 -3.369 2.406 -6.736 1.00 0.00 O HETATM 90 C52 UNL 1 -3.014 -0.600 -4.390 1.00 0.00 C HETATM 91 O21 UNL 1 -2.252 -1.759 -4.274 1.00 0.00 O HETATM 92 C53 UNL 1 -3.909 -0.239 2.999 1.00 0.00 C HETATM 93 C54 UNL 1 -5.132 -0.634 3.555 1.00 0.00 C HETATM 94 N16 UNL 1 -5.048 -0.710 4.886 1.00 0.00 N HETATM 95 C55 UNL 1 -3.777 -0.367 5.210 1.00 0.00 C HETATM 96 N17 UNL 1 -3.115 -0.090 4.068 1.00 0.00 N HETATM 97 H1 UNL 1 -0.235 -2.983 4.102 1.00 0.00 H HETATM 98 H2 UNL 1 1.405 -3.484 3.694 1.00 0.00 H HETATM 99 H3 UNL 1 0.730 -2.188 2.716 1.00 0.00 H HETATM 100 H4 UNL 1 2.168 -5.499 3.664 1.00 0.00 H HETATM 101 H5 UNL 1 0.800 -6.285 4.489 1.00 0.00 H HETATM 102 H6 UNL 1 -1.977 -7.813 -0.043 1.00 0.00 H HETATM 103 H7 UNL 1 -0.191 -9.289 -0.745 1.00 0.00 H HETATM 104 H8 UNL 1 0.160 -8.577 0.852 1.00 0.00 H HETATM 105 H9 UNL 1 3.406 -8.141 -1.049 1.00 0.00 H HETATM 106 H10 UNL 1 2.614 -9.425 -0.106 1.00 0.00 H HETATM 107 H11 UNL 1 -2.011 -6.147 -1.632 1.00 0.00 H HETATM 108 H12 UNL 1 -2.495 -8.322 -2.375 1.00 0.00 H HETATM 109 H13 UNL 1 -0.729 -8.591 -2.702 1.00 0.00 H HETATM 110 H14 UNL 1 -1.933 -8.088 -4.687 1.00 0.00 H HETATM 111 H15 UNL 1 0.010 -7.190 -5.185 1.00 0.00 H HETATM 112 H16 UNL 1 -0.761 -5.678 -4.860 1.00 0.00 H HETATM 113 H17 UNL 1 -4.413 -7.482 -3.079 1.00 0.00 H HETATM 114 H18 UNL 1 -4.955 -5.970 -3.816 1.00 0.00 H HETATM 115 H19 UNL 1 -1.466 -1.577 2.743 1.00 0.00 H HETATM 116 H20 UNL 1 -2.143 -0.334 0.111 1.00 0.00 H HETATM 117 H21 UNL 1 -2.755 2.244 0.432 1.00 0.00 H HETATM 118 H22 UNL 1 -0.308 3.226 1.935 1.00 0.00 H HETATM 119 H23 UNL 1 -2.713 3.740 2.590 1.00 0.00 H HETATM 120 H24 UNL 1 -1.660 5.137 2.518 1.00 0.00 H HETATM 121 H25 UNL 1 -2.886 4.769 1.172 1.00 0.00 H HETATM 122 H26 UNL 1 0.076 2.944 -0.419 1.00 0.00 H HETATM 123 H27 UNL 1 -2.315 4.319 -0.741 1.00 0.00 H HETATM 124 H28 UNL 1 1.265 4.631 0.879 1.00 0.00 H HETATM 125 H29 UNL 1 0.280 7.085 0.035 1.00 0.00 H HETATM 126 H30 UNL 1 0.132 6.425 1.694 1.00 0.00 H HETATM 127 H31 UNL 1 -1.211 6.285 0.490 1.00 0.00 H HETATM 128 H32 UNL 1 3.096 5.535 -0.063 1.00 0.00 H HETATM 129 H33 UNL 1 3.145 5.576 -3.046 1.00 0.00 H HETATM 130 H34 UNL 1 5.976 5.283 -3.550 1.00 0.00 H HETATM 131 H35 UNL 1 7.707 3.735 -3.271 1.00 0.00 H HETATM 132 H36 UNL 1 7.295 3.650 -1.541 1.00 0.00 H HETATM 133 H37 UNL 1 6.152 1.999 -3.852 1.00 0.00 H HETATM 134 H38 UNL 1 5.379 1.988 -2.239 1.00 0.00 H HETATM 135 H39 UNL 1 7.808 -1.137 5.385 1.00 0.00 H HETATM 136 H40 UNL 1 6.339 -0.930 7.191 1.00 0.00 H HETATM 137 H41 UNL 1 5.148 -1.780 6.211 1.00 0.00 H HETATM 138 H42 UNL 1 4.309 0.375 7.083 1.00 0.00 H HETATM 139 H43 UNL 1 4.343 0.426 5.265 1.00 0.00 H HETATM 140 H44 UNL 1 6.486 1.613 7.094 1.00 0.00 H HETATM 141 H45 UNL 1 6.376 1.630 5.270 1.00 0.00 H HETATM 142 H46 UNL 1 3.079 1.960 4.850 1.00 0.00 H HETATM 143 H47 UNL 1 3.104 3.754 4.534 1.00 0.00 H HETATM 144 H48 UNL 1 4.419 2.667 3.889 1.00 0.00 H HETATM 145 H49 UNL 1 5.023 5.369 6.500 1.00 0.00 H HETATM 146 H50 UNL 1 5.837 4.693 5.086 1.00 0.00 H HETATM 147 H51 UNL 1 6.585 4.399 6.677 1.00 0.00 H HETATM 148 H52 UNL 1 8.949 -2.336 3.897 1.00 0.00 H HETATM 149 H53 UNL 1 10.155 -1.078 -1.569 1.00 0.00 H HETATM 150 H54 UNL 1 5.074 7.045 -2.762 1.00 0.00 H HETATM 151 H55 UNL 1 3.802 9.013 -2.769 1.00 0.00 H HETATM 152 H56 UNL 1 2.417 7.927 -2.663 1.00 0.00 H HETATM 153 H57 UNL 1 3.169 8.660 -1.153 1.00 0.00 H HETATM 154 H58 UNL 1 5.347 7.965 -0.547 1.00 0.00 H HETATM 155 H59 UNL 1 -4.009 0.912 1.217 1.00 0.00 H HETATM 156 H60 UNL 1 -4.999 0.674 -0.018 1.00 0.00 H HETATM 157 H61 UNL 1 -7.211 -0.044 -1.602 1.00 0.00 H HETATM 158 H62 UNL 1 -8.929 0.156 0.103 1.00 0.00 H HETATM 159 H63 UNL 1 -8.873 -1.593 0.433 1.00 0.00 H HETATM 160 H64 UNL 1 -9.224 -0.425 -2.188 1.00 0.00 H HETATM 161 H65 UNL 1 -7.102 -2.979 -0.666 1.00 0.00 H HETATM 162 H66 UNL 1 -8.046 -3.436 -2.476 1.00 0.00 H HETATM 163 H67 UNL 1 -4.941 -2.896 -1.212 1.00 0.00 H HETATM 164 H68 UNL 1 -6.092 -2.478 -3.740 1.00 0.00 H HETATM 165 H69 UNL 1 -5.329 0.019 -2.179 1.00 0.00 H HETATM 166 H70 UNL 1 -4.076 0.748 -3.187 1.00 0.00 H HETATM 167 H71 UNL 1 -0.483 1.700 -3.037 1.00 0.00 H HETATM 168 H72 UNL 1 1.007 -0.149 -2.981 1.00 0.00 H HETATM 169 H73 UNL 1 -0.251 -1.307 -2.500 1.00 0.00 H HETATM 170 H74 UNL 1 0.906 -0.288 -0.706 1.00 0.00 H HETATM 171 H75 UNL 1 -0.496 -0.647 -4.788 1.00 0.00 H HETATM 172 H76 UNL 1 0.809 0.803 -5.535 1.00 0.00 H HETATM 173 H77 UNL 1 -2.683 1.448 -4.858 1.00 0.00 H HETATM 174 H78 UNL 1 -2.263 1.132 -9.415 1.00 0.00 H HETATM 175 H79 UNL 1 -4.024 1.142 -9.219 1.00 0.00 H HETATM 176 H80 UNL 1 -3.960 -0.908 -4.884 1.00 0.00 H HETATM 177 H81 UNL 1 -2.359 -2.186 -3.388 1.00 0.00 H HETATM 178 H82 UNL 1 -6.023 -0.849 2.983 1.00 0.00 H HETATM 179 H83 UNL 1 -3.382 -0.327 6.229 1.00 0.00 H HETATM 180 H84 UNL 1 -2.120 0.204 4.091 1.00 0.00 H CONECT 1 2 97 98 99 CONECT 2 3 3 20 CONECT 3 4 5 CONECT 4 100 101 CONECT 5 6 6 CONECT 6 7 19 CONECT 7 8 12 102 CONECT 8 9 103 104 CONECT 9 10 11 11 CONECT 10 105 106 CONECT 12 13 107 CONECT 13 14 108 109 CONECT 14 15 16 110 CONECT 15 111 112 CONECT 16 17 18 18 CONECT 17 113 114 CONECT 19 20 20 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 115 CONECT 24 25 65 116 CONECT 25 26 26 27 CONECT 27 28 117 CONECT 28 29 30 118 CONECT 29 119 120 121 CONECT 30 31 32 122 CONECT 31 123 CONECT 32 33 34 124 CONECT 33 125 126 127 CONECT 34 35 35 36 CONECT 36 37 128 CONECT 37 38 62 129 CONECT 38 39 39 40 CONECT 40 41 130 CONECT 41 42 131 132 CONECT 42 43 133 134 CONECT 43 44 44 61 CONECT 44 45 CONECT 45 46 60 60 CONECT 46 47 47 59 CONECT 47 48 CONECT 48 49 58 58 CONECT 49 50 50 51 CONECT 51 52 135 CONECT 52 53 136 137 CONECT 53 54 138 139 CONECT 54 55 140 141 CONECT 55 56 57 CONECT 56 142 143 144 CONECT 57 145 146 147 CONECT 58 59 148 CONECT 60 61 149 CONECT 62 63 64 150 CONECT 63 151 152 153 CONECT 64 154 CONECT 65 66 92 155 CONECT 66 67 CONECT 67 68 76 156 CONECT 68 69 CONECT 69 70 72 157 CONECT 70 71 158 159 CONECT 71 160 CONECT 72 73 74 161 CONECT 73 162 CONECT 74 75 76 163 CONECT 75 164 CONECT 76 77 165 CONECT 77 78 CONECT 78 79 90 166 CONECT 79 80 CONECT 80 81 83 167 CONECT 81 82 168 169 CONECT 82 170 CONECT 83 84 85 171 CONECT 84 172 CONECT 85 86 90 173 CONECT 86 87 CONECT 87 88 89 89 CONECT 88 174 175 CONECT 90 91 176 CONECT 91 177 CONECT 92 93 93 96 CONECT 93 94 178 CONECT 94 95 95 CONECT 95 96 179 CONECT 96 180 END SMILES for HMDB0014435 (Bleomycin)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](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C INCHI for HMDB0014435 (Bleomycin)InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1 3D Structure for HMDB0014435 (Bleomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H84N17O21S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1415.552 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1414.518979905 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-[(3-{[4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | bleomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 11056-06-7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OYVAGSVQBOHSSS-WXFSZRTFSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid glycopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | DB00290 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4514492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C06854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Bleomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 5360373 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 22907 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Enzymes
- General function:
- Involved in DNA ligase (ATP) activity
- Specific function:
- Interacts with DNA-repair protein XRCC1 and can correct defective DNA strand-break repair and sister chromatid exchange following treatment with ionizing radiation and alkylating agents.
- Gene Name:
- LIG3
- Uniprot ID:
- P49916
- Molecular weight:
- 106017.03
References
- Rose JL, Reeves KC, Likhotvorik RI, Hoyt DG: Base excision repair proteins are required for integrin-mediated suppression of bleomycin-induced DNA breakage in murine lung endothelial cells. J Pharmacol Exp Ther. 2007 Apr;321(1):318-26. Epub 2007 Jan 3. [PubMed:17202402 ]
- General function:
- Involved in DNA ligase (ATP) activity
- Specific function:
- DNA ligase that seals nicks in double-stranded DNA during DNA replication, DNA recombination and DNA repair.
- Gene Name:
- LIG1
- Uniprot ID:
- P18858
- Molecular weight:
- 101735.11
References
- Rose JL, Reeves KC, Likhotvorik RI, Hoyt DG: Base excision repair proteins are required for integrin-mediated suppression of bleomycin-induced DNA breakage in murine lung endothelial cells. J Pharmacol Exp Ther. 2007 Apr;321(1):318-26. Epub 2007 Jan 3. [PubMed:17202402 ]