Bleomycin chlorhydrate

Structural Information

Molecular Formula

C₅₅H₈₄N₁₇O₂₁S₃

SMILES

CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)OC)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O

InChI

InChI=1S/C55H83N17O21S3/c1-20-31(69-44(72-42(20)58)25(14-29(57)74)64-15-24(56)43(59)80)48(84)71-33(39(26-16-61-19-65-26)89-54-41(35(76)36(77)51(87-5)93-54)90-53-38(79)40(91-55(60)86)37(78)52(88-6)92-53)49(85)66-22(3)34(75)21(2)45(81)70-32(23(4)73)47(83)63-12-10-30-67-28(18-94-30)50-68-27(17-95-50)46(82)62-11-9-13-96(7)8/h16-19,21-25,32-41,51-54,64,73,75-79H,9-15,56H2,1-8H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,74,80,81,82,83,84,85,86)/p+1/t21-,22+,23-,24-,25-,32-,33-,34-,35+,36+,37+,38+,39-,40+,41+,51-,52+,53+,54-/m0/s1

InChIKey

IAQSKEPKOZYILF-YPWDMWPJSA-O

Compound name

3-[[2-[2-[2-[[(2S,3S)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium

Related CIDs

• CID 131750191