BioLiP

PDB

BioLiP

PDB CCD ID:

GCB

Number of entries in BioLiP:

Chemical formula:

C6 H8 O7

InChI:

InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4-/m0/s1

InChIKey:

YLKFQNUGXOLRNI-QDQPNEQZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[C@@H]1([C@@H]([C@H](OC(=O)[C@@H]1O)C(=O)O)O)O
ACDLabs 10.04	O=C1OC(C(=O)O)C(O)C(O)C1O
OpenEye OEToolkits 1.5.0	C1(C(C(OC(=O)C1O)C(=O)O)O)O
CACTVS 3.341	O[CH]1[CH](O)[CH](OC(=O)[CH]1O)C(O)=O
CACTVS 3.341	O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O

Name:

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-oxane-2-carboxylic acid;
D-GLUCARO-1,5-LACTONE

ChEMBL:

CHEMBL4589322

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).