BioLiP

PDB

BioLiP

PDB CCD ID:

ZT2

Number of entries in BioLiP:

Chemical formula:

C18 H12 O5

InChI:

InChI=1S/C18H12O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-7H,8-9H2,(H,20,21)/b13-7+

InChIKey:

WRNAEMYUELGDPO-NTUHNPAUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc\2c(c1)CC(=O)/C2=C/c3ccc4c(c3C(=O)O)OCO4
CACTVS 3.385	OC(=O)c1c2OCOc2ccc1\C=C/3C(=O)Cc4ccccc/34
ACDLabs 12.01	O=C2C(\c1ccccc1C2)=C\c3ccc4OCOc4c3C(=O)O
CACTVS 3.385	OC(=O)c1c2OCOc2ccc1C=C3C(=O)Cc4ccccc34
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)CC(=O)C2=Cc3ccc4c(c3C(=O)O)OCO4

Name:

5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID

ZINC:

ZINC000095920890

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).