BioLiP

PDB

BioLiP

PDB CCD ID:

VBR

Number of entries in BioLiP:

Chemical formula:

C10 H8 Cl N O2

InChI:

InChI=1S/C10H8ClNO2/c1-5-2-6-3-7(10(13)14)8(11)4-9(6)12-5/h2-4,12H,1H3,(H,13,14)

InChIKey:

ZOKNNTHGXKIWSP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]c2cc(Cl)c(cc2c1)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1cc2cc(c(cc2[nH]1)Cl)C(=O)O

Name:

6-chloranyl-2-methyl-1~{H}-indole-5-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).