BioLiP

PDB

BioLiP

PDB CCD ID:

T0X

Number of entries in BioLiP:

Chemical formula:

C17 H11 Cl N2 O2

InChI:

InChI=1S/C17H11ClN2O2/c1-9-13(17(21)22)7-14(12-4-5-20-16(9)12)10-2-3-15(18)11(6-10)8-19/h2-7,20H,1H3,(H,21,22)

InChIKey:

WKRMVDGCONSBRA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)C#N)Cl)C(=O)O
CACTVS 3.385	Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)c(c3)C#N

Name:

4-(4-chloranyl-3-cyano-phenyl)-7-methyl-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).