BioLiP

PDB

BioLiP

PDB CCD ID:

1YE

Number of entries in BioLiP:

Chemical formula:

C17 H14 O4

InChI:

InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)

InChIKey:

XGOYIMQSIKSOBS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
ACDLabs 12.01	O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C
OpenEye OEToolkits 1.7.6	Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O

Name:

(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid

ChEMBL:

CHEMBL71263

DrugBank:

DB06235

ZINC:

ZINC000003777432

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).