BioLiP

PDB

BioLiP

PDB CCD ID:

AO1

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCSCC[C@@H]([C@@H](C(=O)N[C@@H](C)c1cccc2c1cccc2)O)N
OpenEye OEToolkits 1.5.0	CCSCCC(C(C(=O)NC(C)c1cccc2c1cccc2)O)N
CACTVS 3.341	CCSCC[CH](N)[CH](O)C(=O)N[CH](C)c1cccc2ccccc12
CACTVS 3.341	CCSCC[C@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12
ACDLabs 10.04	O=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, Lydia 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).