BioLiP

PDB

BioLiP

PDB CCD ID:

2SY

Number of entries in BioLiP:

Chemical formula:

C17 H14 Cl N O2

InChI:

InChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)

InChIKey:

BMZCMTIGPMYJKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(Cl)c3
CACTVS 3.385	OC(=O)Cc1cn(Cc2cccc(Cl)c2)c3ccccc13
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(cn2Cc3cccc(c3)Cl)CC(=O)O

Name:

[1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid

ChEMBL:

CHEMBL186124

ZINC:

ZINC000000170003

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).