Molecule ID: 53476539

IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-[[3-aminopropoxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]-4-oxobutanoic acid

Description: The molecule is a member of the family of microcins comprising a heptapeptide covalently liinked to 3-aminopropyl-AMP via an acylphosphoramide linkage. A potent inhibitor of aspartyl-tRNA synthetase. It has a role as an EC 6.1.1.12 (aspartate--tRNA ligase) inhibitor. It derives from an adenosine 5'-monophosphate.

SMILES: CSCC[C@H](N=CO)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@H](C(O)=NCC(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](C)C(O)=N[C@@H](CC(=O)O)C(O)=NP(=O)(OCCCN)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](C)O

SELFIES: [C][S][C][C][C@H1][Branch1][Ring2][N][=C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C@H1][Branch2][#Branch1][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][P][=Branch1][C][=O][Branch1][=Branch1][O][C][C][C][N][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C42H69N18O18PS/c1-19(35(69)57-24(13-28(65)66)39(73)59-79(75,76-10-5-8-43)77-15-25-31(67)32(68)41(78-25)60-17-52-30-33(45)50-16-51-34(30)60)54-38(72)23(12-26(44)63)55-27(64)14-49-40(74)29(20(2)62)58-37(71)22(6-4-9-48-42(46)47)56-36(70)21(53-18-61)7-11-80-3/h16-25,29,31-32,41,62,67-68H,4-15,43H2,1-3H3,(H2,44,63)(H,49,74)(H,53,61)(H,54,72)(H,55,64)(H,56,70)(H,57,69)(H,58,71)(H,65,66)(H2,45,50,51)(H4,46,47,48)(H,59,73,75)/t19-,20+,21-,22-,23-,24-,25+,29-,31+,32+,41+,79?/m0/s1

Molecular Properties:
- Polar Surface Area: 604.0 Ų
- LogP: -11.6