Bleomycin b4 hydrochloride

Structural Information

Molecular Formula

C₆₀H₉₅N₂₃O₂₁S₂

SMILES

CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)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(CCCCN=C(N)N)C(=N)N)O

InChI

InChI=1S/C60H95N23O21S2/c1-23-36(79-49(82-47(23)63)28(15-34(62)87)74-16-27(61)48(64)93)53(97)81-38(44(29-17-70-22-75-29)102-57-46(42(91)40(89)32(18-84)101-57)103-56-43(92)45(104-60(69)99)41(90)33(19-85)100-56)54(98)76-25(3)39(88)24(2)50(94)80-37(26(4)86)52(96)72-12-9-35-77-31(21-105-35)55-78-30(20-106-55)51(95)71-10-5-7-13-83(59(67)68)14-8-6-11-73-58(65)66/h17,20-22,24-28,32-33,37-46,56-57,74,84-86,88-92H,5-16,18-19,61H2,1-4H3,(H2,62,87)(H2,64,93)(H3,67,68)(H2,69,99)(H,70,75)(H,71,95)(H,72,96)(H,76,98)(H,80,94)(H,81,97)(H2,63,79,82)(H4,65,66,73)/t24?,25?,26?,27?,28?,32-,33+,37?,38?,39?,40+,41+,42+,43-,44?,45-,46-,56+,57-/m0/s1

InChIKey

XRKOAIXTCFOKJS-IMUNPDELSA-N

Compound name

[(2R,3S,4S,5R,6R)-2-[(2R,3S,4R,5S,6S)-2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[4-[carbamimidoyl-[4-(diaminomethylideneamino)butyl]amino]butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Related CIDs

• CID 43596