BioLiP

PDB

BioLiP

PDB CCD ID:

CEG

Number of entries in BioLiP:

Chemical formula:

C9 H14 O8

InChI:

InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1

InChIKey:

QVVFNJUJKXWFAU-GLPGPYIRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O
OpenEye OEToolkits 1.5.0	C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O)O)O)C(=O)O
CACTVS 3.341	C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O
CACTVS 3.341	C[C@@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O1)C(O)=O
ACDLabs 10.04	O=C(O)C1(OCC2OC(O)C(O)C(O)C2O1)C

Name:

4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose;
4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE;
4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucose;
4,6-O-[(1S)-1-carboxyethylidene]-D-glucose;
4,6-O-[(1S)-1-carboxyethylidene]-glucose

ZINC:

ZINC000058633126

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).