BioLiP

PDB

BioLiP

PDB CCD ID:

Z5I

Number of entries in BioLiP:

Chemical formula:

C11 H9 N O2

InChI:

InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

InChIKey:

PLVPPLCLBIEYEA-AATRIKPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)C=CC(=O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
CACTVS 3.385	OC(=O)C=Cc1c[nH]c2ccccc12
CACTVS 3.385	OC(=O)\C=C\c1c[nH]c2ccccc12

Name:

(~{E})-3-(1~{H}-indol-3-yl)prop-2-enoic acid

ChEMBL:

CHEMBL445966

ZINC:

ZINC000000155654

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).