BioLiP

PDB

BioLiP

PDB CCD ID:

976

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl N O2

InChI:

InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1

InChIKey:

XRPUJSGGRFQZPJ-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCC[C@@H](c1c(nc2ccc(cc2c1c3ccccc3)Cl)C)C(=O)O
OpenEye OEToolkits 1.7.0	CCCC(c1c(nc2ccc(cc2c1c3ccccc3)Cl)C)C(=O)O
CACTVS 3.352	CCC[CH](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1c3ccccc3
CACTVS 3.352	CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1c3ccccc3

Name:

(2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid

ChEMBL:

CHEMBL1230654

ZINC:

ZINC000058638718

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).