BioLiP

PDB

BioLiP

PDB CCD ID:

AY3

Number of entries in BioLiP:

Chemical formula:

C16 H11 N O3

InChI:

InChI=1S/C16H11NO3/c18-15-13(12-3-1-2-4-14(12)17-15)9-10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+

InChIKey:

YILTUWKDVMACDH-UKTHLTGXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1)\C=C2\C(=O)Nc3ccccc23
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=Cc3ccc(cc3)C(=O)O)C(=O)N2
CACTVS 3.385	OC(=O)c1ccc(cc1)C=C2C(=O)Nc3ccccc23
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)/C(=C\c3ccc(cc3)C(=O)O)/C(=O)N2

Name:

4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid

ZINC:

ZINC000012600925

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).