BioLiP

PDB

BioLiP

PDB CCD ID:

ITW

Number of entries in BioLiP:

Chemical formula:

C12 H11 N O2

InChI:

InChI=1S/C12H11NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7,13H,1,6H2,(H,14,15)

InChIKey:

IUWCGRQSIYXPMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C(=C)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 1.7.6	C=C(Cc1c[nH]c2c1cccc2)C(=O)O
ACDLabs 12.01	OC(=O)\C(=C)Cc1c2c(nc1)cccc2

Name:

2-[(1H-indol-3-yl)methyl]prop-2-enoic acid

ZINC:

ZINC000034180510

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).