BioLiP

PDB

BioLiP

PDB CCD ID:

5E2

Number of entries in BioLiP:

Chemical formula:

C16 H9 Br Cl N O2

InChI:

InChI=1S/C16H9BrClNO2/c17-10-3-1-2-9(6-10)15-8-13(16(20)21)12-7-11(18)4-5-14(12)19-15/h1-8H,(H,20,21)

InChIKey:

UEYRXZBCYPCXSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(nc2ccc(Cl)cc12)c3cccc(Br)c3
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)Br)c2cc(c3cc(ccc3n2)Cl)C(=O)O
ACDLabs 12.01	c2(C(O)=O)cc(c1cc(ccc1)Br)nc3ccc(Cl)cc23

Name:

2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid

ZINC:

ZINC000006330695

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).