BioLiP

PDB

BioLiP

PDB CCD ID:

P23

Number of entries in BioLiP:

Chemical formula:

C3 H10 O7 P2

InChI:

InChI=1S/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)

InChIKey:

JCWMAIAFQQTSAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCO[P@](O)(=O)O[P](O)(O)=O
ACDLabs 10.04	O=P(O)(OP(=O)(OCCC)O)O
OpenEye OEToolkits 1.5.0	CCCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0	CCCO[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.341	CCCO[P](O)(=O)O[P](O)(O)=O

Name:

PROPYL TRIHYDROGEN DIPHOSPHATE

DrugBank:

DB01679

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).