BioLiP

PDB

BioLiP

PDB CCD ID:

A1IS4

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl N O3

InChI:

InChI=1S/C23H20ClNO3/c24-18-5-4-6-19(15-18)25-20-13-16(7-8-17(20)14-21(25)22(26)27)9-12-23(28)10-2-1-3-11-23/h4-8,13-15,28H,1-3,10-11H2,(H,26,27)

InChIKey:

NVFRYIOYRKGWKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)n2c3cc(ccc3cc2C(=O)O)C#CC4(CCCCC4)O
CACTVS 3.385	OC(=O)c1cc2ccc(cc2n1c3cccc(Cl)c3)C#CC4(O)CCCCC4

Name:

1-(3-chlorophenyl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-2-carboxylic acid

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).