bleomycin B2

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: C₅₄H₈₂N₂₀O₂₁S₂

InChI: InChI=1/C54H82N20O21S2/c1-18-30(71-43(74-41(18)57)23(11-28(56)77)66-12-22(55)42(58)83)47(87)73-32(38(24-13-62-17-67-24)92-52-40(35(80)34(79)27(14-75)91-52)93-51-37(82)39(94-54(61)90)36(81)50(89)95-51)48(88)68-20(3)33(78)19(2)44(84)72-31(21(4)76)46(86)64-10-7-29-69-26(16-96-29)49-70-25(15-97-49)45(85)63-8-5-6-9-65-53(59)60/h13,15-17,19-23,27,31-40,50-52,66,75-76,78-82,89H,5-12,14,55H2,1-4H3,(H2,56,77)(H2,58,83)(H2,61,90)(H,62,67)(H,63,85)(H,64,86)(H,68,88)(H,72,84)(H,73,87)(H2,57,71,74)(H4,59,60,65)/t19u,20-,21-,22+,23u,27+,31+,32+,33+,34-,35+,36+,37+,38+,39+,40+,50+,51+,52+/m1/s1/f/h63-64,67-68,72-73H,56-61H2

InChIKey: InChIKey=GGXINUJHJNLLIC-UMCMDWKYDZ
SMILES: CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)O)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O

Names:
    bleomycin B2
    C01895
    9060-10-0
    [(2S,3S,4R,5S,6S)-2-[(2S,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[1-[[(2S)-2-amino-2-carbamoyl-ethyl]amino]-2-carbamoyl-ethyl]-5-methyl-pyrimidine-4-carbonyl]amino]-2-[[(2R,3S)-4-[[(1S,2R)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5,6-trihydroxy-oxan-4-yl] carbamate

Registries:
    PubChem CID 5462239
    PubChem ID 5008