BioLiP

PDB

BioLiP

PDB CCD ID:

1AE

Number of entries in BioLiP:

Chemical formula:

C6 H11 O6 P

InChI:

InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-

InChIKey:

HEBDCWKDNSCZMW-XQRVVYSFSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O\C=C(/O)C(=O)CCC)(O)O
OpenEye OEToolkits 1.5.0	CCCC(=O)C(=COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	CCCC(=O)/C(=C/OP(=O)(O)O)/O
CACTVS 3.341	CCCC(=O)\C(O)=C\O[P](O)(O)=O
CACTVS 3.341	CCCC(=O)C(O)=CO[P](O)(O)=O

Name:

(1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE;
2,3-DIKETOHEXANE 1-PHOSPHATE

DrugBank:

DB06881

ZINC:

ZINC000053683702

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).