BioLiP

PDB

BioLiP

PDB CCD ID:

GCV

Number of entries in BioLiP:

Chemical formula:

C7 H12 O7

InChI:

InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7+/m1/s1

InChIKey:

WGLLPAPKWFDHHV-NRGGUMNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COC1C(C(C(OC1C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0	CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O)O)O
CACTVS 3.341	CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(O)=O
CACTVS 3.341	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1C(O)=O
ACDLabs 10.04	O=C(O)C1OC(O)C(O)C(O)C1OC

Name:

4-O-methyl-alpha-D-glucopyranuronic acid;
4-O-METHYL-ALPHA-D-GLUCURONIC ACID;
4-O-methyl-D-glucuronic acid;
4-O-methyl-glucuronic acid

ChEMBL:

CHEMBL187785

DrugBank:

DB04303

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).