BioLiP

PDB

BioLiP

PDB CCD ID:

0L9

Number of entries in BioLiP:

Chemical formula:

C19 H15 Br Cl N O3

InChI:

InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1

InChIKey:

BNDPDYQQAJUJPY-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(=O)O)OC
ACDLabs 12.01	O=C(O)C(OC)c1c(c2cc(Br)ccc2nc1C)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6	Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC
CACTVS 3.370	CO[CH](C(O)=O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3
CACTVS 3.370	CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3

Name:

(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid

ChEMBL:

CHEMBL3259893

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).