BioLiP

PDB

BioLiP

PDB CCD ID:

37W

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O4 S

InChI:

InChI=1S/C19H22N2O4S/c1-10-7-8-13(9-11(10)2)16-12(3)26-19(17(16)18(20)25)21-14(22)5-4-6-15(23)24/h7-9H,4-6H2,1-3H3,(H2,20,25)(H,21,22)(H,23,24)

InChIKey:

ZOPDRGUNCASWKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=O)O)C
ACDLabs 12.01	O=C(Nc1sc(c(c1C(=O)N)c2ccc(c(c2)C)C)C)CCCC(=O)O
CACTVS 3.385	Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2

Name:

5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid

ZINC:

ZINC000017076622

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).