BioLiP

PDB

BioLiP

PDB CCD ID:

HKD

Number of entries in BioLiP:

Chemical formula:

C9 H8 O5

InChI:

InChI=1S/C9H8O5/c1-4-2-6(10)8(12)7(11)3-5(4)9(13)14/h2-3H,1H3,(H,13,14)(H2,10,11,12)

InChIKey:

KEEYDIDBXUKLPH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O
ACDLabs 12.01	OC(=O)C=1C=C(O)C(=O)C(=CC=1C)O
OpenEye OEToolkits 2.0.6	CC1=C(C=C(C(=O)C(=C1)O)O)C(=O)O

Name:

4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid

ChEMBL:

CHEMBL4167809

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).