BioLiP

PDB

BioLiP

PDB CCD ID:

A1LYD

Number of entries in BioLiP:

Chemical formula:

C25 H25 Cl N2 O4 S

InChI:

InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1

InChIKey:

MPMKMQHJHDHPBE-RUZDIDTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCN1C(=O)c2csc3c2cccc3)C(=O)N(CCCC(=O)O)Cc4cccc(c4)Cl
CACTVS 3.385	C[C@@]1(CCN1C(=O)c2csc3ccccc23)C(=O)N(CCCC(O)=O)Cc4cccc(Cl)c4
CACTVS 3.385	C[C]1(CCN1C(=O)c2csc3ccccc23)C(=O)N(CCCC(O)=O)Cc4cccc(Cl)c4
OpenEye OEToolkits 2.0.7	C[C@@]1(CCN1C(=O)c2csc3c2cccc3)C(=O)N(CCCC(=O)O)Cc4cccc(c4)Cl

Name:

GLPG-0974;
4-[[(2~{R})-1-(1-benzothiophen-3-ylcarbonyl)-2-methyl-azetidin-2-yl]carbonyl-[(3-chlorophenyl)methyl]amino]butanoic acid

ChEMBL:

CHEMBL3353541

DrugBank:

DB15406

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).