BioLiP

PDB

BioLiP

PDB CCD ID:

HEE

Number of entries in BioLiP:

Chemical formula:

C8 H19 O3 P

InChI:

InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)

InChIKey:

XPLOQMVUXWZLET-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCP(=O)(O)OCC
OpenEye OEToolkits 1.5.0	CCCCCC[P@](=O)(O)OCC
CACTVS 3.341	CCCCCC[P](O)(=O)OCC
ACDLabs 10.04	O=P(O)(OCC)CCCCCC
CACTVS 3.341	CCCCCC[P@@](O)(=O)OCC

Name:

N-HEXYLPHOSPHONATE ETHYL ESTER

ChEMBL:

CHEMBL119521

DrugBank:

DB04321

ZINC:

ZINC000005973159

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).