BioLiP

PDB

BioLiP

PDB CCD ID:

164

Number of entries in BioLiP:

Chemical formula:

C11 H12 O6

InChI:

InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1

InChIKey:

QJYRAJSESKVEAE-PSASIEDQSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(C1=CC=CC(O)C1C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0	C1=C[C@H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0	C1=CC(C(C(=C1)C(=O)CCC(=O)O)C(=O)O)O
CACTVS 3.341	O[CH]1C=CC=C([CH]1C(O)=O)C(=O)CCC(O)=O
CACTVS 3.341	O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O

Name:

2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID

DrugBank:

DB06864

ZINC:

ZINC000004096915

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).