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BioLiP

PDB CCD ID: AO1
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N2 O2 S
InChI: InChI=1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1
InChIKey: AIIOXZPEXXZCML-KKXDTOCCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCSCC[C@@H]([C@@H](C(=O)N[C@@H](C)c1cccc2c1cccc2)O)N
OpenEye OEToolkits 1.5.0CCSCCC(C(C(=O)NC(C)c1cccc2c1cccc2)O)N
CACTVS 3.341CCSCC[CH](N)[CH](O)C(=O)N[CH](C)c1cccc2ccccc12
CACTVS 3.341CCSCC[C@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12
ACDLabs 10.04O=C(NC(c2cccc1ccccc12)C)C(O)C(N)CCSCC
Name:(2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-((S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE
DrugBank: DB04108
ZINC: ZINC000012504146
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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