BioLiP

PDB

BioLiP

PDB CCD ID:

2JA

Number of entries in BioLiP:

Chemical formula:

C6 H14 O7 P2

InChI:

InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+

InChIKey:

YYYUHBYKZCBOPY-ZZXKWVIFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C\C(CO)=C/CC[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6	CC(=CCCP(=O)(O)OP(=O)(O)O)CO
OpenEye OEToolkits 1.7.6	C/C(=C\CCP(=O)(O)OP(=O)(O)O)/CO
CACTVS 3.385	CC(CO)=CCC[P](O)(=O)O[P](O)(O)=O

Name:

[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid

ChEMBL:

CHEMBL4302450

ZINC:

ZINC000034020319

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).