BioLiP

PDB

BioLiP

PDB CCD ID:

HQ9

Number of entries in BioLiP:

Chemical formula:

C8 H8 O4

InChI:

InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,7,10H,4H2,(H,11,12)/t7-/m0/s1

InChIKey:

SORMFPBLGIOKJT-ZETCQYMHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CC1=CC(=O)C=CC1O
CACTVS 3.385	O[CH]1C=CC(=O)C=C1CC(O)=O
OpenEye OEToolkits 1.9.2	C1=CC(=O)C=C([C@H]1O)CC(=O)O
OpenEye OEToolkits 1.9.2	C1=CC(=O)C=C(C1O)CC(=O)O
CACTVS 3.385	O[C@H]1C=CC(=O)C=C1CC(O)=O

Name:

2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid

ZINC:

ZINC000095921368

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).