BioLiP

PDB

BioLiP

PDB CCD ID:

FA1

Number of entries in BioLiP:

Chemical formula:

C7 H10 O5

InChI:

InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1

InChIKey:

VTEDVYGIJPLVFF-XAHCXIQSSA-N

SMILES:

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

Name:

2,3 -ANHYDRO-QUINIC ACID

ChEMBL:

CHEMBL190265

DrugBank:

DB02801

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).