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bleomycin A2

AlkaPlorer ID: AK023148

Synonym: 'Bleomycin A2', 'bleomycin', 'Bleogin', 'Pingyangmycin A2', 'Bleomycin', 'BLEOMYCIN A2', 'bleomycin A2', 'N(1)-3-(dimethylsulfonio)propylbleomycinamide', 'Zhengguangmycin A2'

IUPAC Name: 3-[[2-[2-[2-[[(2S,3R)-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-[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)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium

Structure

SMILES: CC1=C(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCC2=NC(C3=NC(C(O)=NCCC[S+](C)C)=CS3)=CS2)[C@@H](C)O)[C@@H](OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC(=N)O)C2O)C2=CN=CN2)N=C([C@H](CC(=N)O)NC[C@H](N)C(=N)O)NC1=N

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InChI: 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

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InChIKey: OYVAGSVQBOHSSS-WXFSZRTFSA-O

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Properties Information

Molecule Weight: 1415.5760000000018

TPSA？: 648.2200000000001

MolLogP？: -1.6886999999999972

Number of H-Donors: 24

Number of H-Acceptors: 30

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information