BioLiP

PDB

BioLiP

PDB CCD ID:

1TD

Number of entries in BioLiP:

Chemical formula:

C16 H11 N O3

InChI:

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

InChIKey:

MJKGNDUTAHLMMQ-UKTHLTGXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)/C(=C\c3cccc(c3)C(=O)O)/C(=O)N2
CACTVS 3.385	OC(=O)c1cccc(c1)\C=C/2C(=O)Nc3ccccc/23
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)C(=Cc3cccc(c3)C(=O)O)C(=O)N2
ACDLabs 12.01	O=C(O)c1cccc(c1)\C=C3/c2ccccc2NC3=O
CACTVS 3.385	OC(=O)c1cccc(c1)C=C2C(=O)Nc3ccccc23

Name:

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

ZINC:

ZINC000012338559

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).