bleomycin

Bleomycin A complex of related glycopeptide antibiotics from Streptomyces verticillus consisting of bleomycin A2 and B2. It inhibits DNA metabolism and is used as an antineoplastic, especially for solid tumors.

Molecular Formula: C₅₈H₉₄N₂₀O₂₆S₄

InChI: InChI=1/C58H90N20O18S2.2H2O4S/c1-8-33-22(2)23(3)43(94-55-42(84)45(96-58(65)91)41(83)34(18-79)93-55)56(92-33)95-44(30-17-66-21-71-30)39(77-52(89)37-24(4)46(61)78-48(75-37)29(15-35(60)81)70-16-28(59)47(62)85)53(90)72-26(6)40(82)25(5)49(86)76-38(27(7)80)51(88)68-14-11-36-73-32(20-97-36)54-74-31(19-98-54)50(87)67-12-9-10-13-69-57(63)64;2*1-5(2,3)4/h17,19-23,25-29,33-34,38-45,55-56,70,79-80,82-84H,8-16,18,59H2,1-7H3,(H2,60,81)(H2,62,85)(H2,65,91)(H,66,71)(H,67,87)(H,68,88)(H,72,90)(H,76,86)(H,77,89)(H2,61,75,78)(H4,63,64,69);2*(H2,1,2,3,4)/t22-,23-,25u,26u,27?,28?,29u,33-,34+,38?,39?,40?,41+,42-,43-,44?,45-,55+,56?;;/m0../s1/f/h67-68,71-72,76-77H,60-65H2;2*1-2H

InChIKey: InChIKey=MYFKIPTTYRRUOH-CLLWKVLSDZ
SMILES: CCC1C(C(C(C(O1)OC(C2=CN=CN2)C(C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC3=NC(=CS3)C4=NC(=CS4)C(=O)NCCCCN=C(N)N)O)NC(=O)C5=C(C(=NC(=N5)C(CC(=O)N)NCC(C(=O)N)N)N)C)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)C)C.OS(=O)(=O)O.OS(=O)(=O)O

Names:
    Biorg Khim 21: 695 (1995)
    bleomycin
    [Bleocin(TM) 3.5% Cu; bleomycin B2 shown)
    [(2R,3S,4S,5R,6R)-2-[(3S,4S,5S,6S)-2-[2-[[6-amino-2-[1-[(2-amino-2-carbamoyl-ethyl)amino]-2-carbamoyl-ethyl]-5-methyl-pyrimidine-4-carbonyl]amino]-2-[[4-[[1-[2-[4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylcarbamoyl]-2-hydroxy-propyl]carbamoyl]-3-hydroxy-pentan-2-yl]carbamoyl]-1-(3H-imidazol-4-yl)ethoxy]-6-ethyl-4,5-dimethyl-oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate; sulfuric acid

Registries:
    PubChem CID 5702257
    PubChem ID 8150035