BioLiP

PDB

BioLiP

PDB CCD ID:

T0L

Number of entries in BioLiP:

Chemical formula:

C16 H9 Cl N2 O2

InChI:

InChI=1S/C16H9ClN2O2/c17-14-2-1-9(5-11(14)8-18)13-6-10(16(20)21)7-15-12(13)3-4-19-15/h1-7,19H,(H,20,21)

InChIKey:

LOEVXPKFXLHBHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#N
OpenEye OEToolkits 2.0.7	c1cc(c(cc1c2cc(cc3c2cc[nH]3)C(=O)O)C#N)Cl

Name:

4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-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).