BioLiP

PDB

BioLiP

PDB CCD ID:

98X

Number of entries in BioLiP:

Chemical formula:

C9 H10 O7

InChI:

InChI=1S/C9H10O7/c1-9(8(12)13)15-4-2-5(7(10)11)14-3-6(4)16-9/h2,4,6H,3H2,1H3,(H,10,11)(H,12,13)/t4-,6-,9+/m0/s1

InChIKey:

ILHRGDJLAZPQBR-QKVARQBESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(=O)O)C(=O)O
CACTVS 3.385	C[C]1(O[CH]2COC(=C[CH]2O1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	CC1(OC2COC(=CC2O1)C(=O)O)C(=O)O
CACTVS 3.385	C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(O)=O)C(O)=O
ACDLabs 12.01	O=C(O)C1(OC2C(O1)C=C(C(=O)O)OC2)C

Name:

2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid

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).