BioLiP

PDB

BioLiP

PDB CCD ID:

ETW

Number of entries in BioLiP:

Chemical formula:

C29 H21 N O6

InChI:

InChI=1S/C29H21NO6/c1-16-2-4-17(5-3-16)15-30-28(33)18-6-9-21(24(12-18)29(34)35)27-22-10-7-19(31)13-25(22)36-26-14-20(32)8-11-23(26)27/h2-14,31H,15H2,1H3,(H,30,33)(H,34,35)

InChIKey:

ZZMIQNRGHIJJKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O
CACTVS 3.385	Cc1ccc(CNC(=O)c2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1

Name:

5-[(4-methylphenyl)methylcarbamoyl]-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid

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).