BioLiP

PDB

BioLiP

PDB CCD ID:

I2R

Number of entries in BioLiP:

Chemical formula:

C18 H12 N2 O2

InChI:

InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+

InChIKey:

BIZNHCWFGNKBBZ-JLHYYAGUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)n2cc(c3c2cccc3)/C=C(\C#N)/C(=O)O
CACTVS 3.385	OC(=O)C(=Cc1cn(c2ccccc2)c3ccccc13)C#N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)n2cc(c3c2cccc3)C=C(C#N)C(=O)O
CACTVS 3.385	OC(=O)\C(=C\c1cn(c2ccccc2)c3ccccc13)C#N

Name:

(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid;
UK-5099

ChEMBL:

CHEMBL4303684

ZINC:

ZINC000033953893

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).