BioLiP

PDB

BioLiP

PDB CCD ID:

DQA

Number of entries in BioLiP:

Chemical formula:

C7 H10 O6

InChI:

InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1

InChIKey:

WVMWZWGZRAXUBK-SYTVJDICSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[CH]1C[C](O)(CC(=O)[CH]1O)C(O)=O
ACDLabs 10.04	O=C1C(O)C(O)CC(O)(C(=O)O)C1
OpenEye OEToolkits 1.5.0	C1C(C(C(=O)CC1(C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0	C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O
CACTVS 3.341	O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O

Name:

1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID;
3-DEHYDROQUINIC ACID

DrugBank:

DB03868

ZINC:

ZINC000004095505

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).