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Bleomycin A2'-b

AlkaPlorer ID: AK048481

Synonym: None

IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[4-[4-(3-aminopropylcarbamoyl)-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

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)=NCCCN)=CS3)=CS2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)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/C53H80N18O21S2/c1-18-31(68-44(71-42(18)57)23(10-29(56)75)63-11-22(55)43(58)81)48(85)70-33(39(24-12-60-17-64-24)90-52-41(37(79)35(77)27(13-72)89-52)91-51-38(80)40(92-53(59)87)36(78)28(14-73)88-51)49(86)65-20(3)34(76)19(2)45(82)69-32(21(4)74)47(84)62-9-6-30-66-26(16-93-30)50-67-25(15-94-50)46(83)61-8-5-7-54/h12,15-17,19-23,27-28,32-41,51-52,63,72-74,76-80H,5-11,13-14,54-55H2,1-4H3,(H2,56,75)(H2,58,81)(H2,59,87)(H,60,64)(H,61,83)(H,62,84)(H,65,86)(H,69,82)(H,70,85)(H2,57,68,71)/t19-,20+,21+,22-,23-,27-,28+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,51+,52-/m0/s1

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InChIKey: LSMWJUCWMOCWBF-CTFVQWALSA-N

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Properties Information

Molecule Weight: 1369.4620000000016

TPSA？: 674.2400000000002

MolLogP？: -2.6079000000000017

Number of H-Donors: 25

Number of H-Acceptors: 31

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information