BioLiP

PDB

BioLiP

PDB CCD ID:

ZT4

Number of entries in BioLiP:

Chemical formula:

C18 H14 O5

InChI:

InChI=1S/C18H14O5/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/h1-7,14,19H,8-9H2,(H,20,21)/b13-7+/t14-/m0/s1

InChIKey:

SLQGUUWKGRSNCG-GUNGLEHYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1Cc2ccccc2C1=Cc3ccc4OCOc4c3C(O)=O
CACTVS 3.385	O[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)O
ACDLabs 12.01	O=C(O)c1c(ccc2OCOc12)/C=C4\c3ccccc3CC4O

Name:

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

ZINC:

ZINC000095920888

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).