BioLiP

PDB

BioLiP

PDB CCD ID:

HY4

Number of entries in BioLiP:

Chemical formula:

C14 H31 O5 P

InChI:

InChI=1S/C14H31O5P/c1-4-7-9-17-12-14(18-10-8-5-2)13-19-20(15,16)11-6-3/h14H,4-13H2,1-3H3,(H,15,16)/t14-/m1/s1

InChIKey:

WAMWNDWVNQLPHK-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCOC[C@H](COP(=O)(CCC)O)OCCCC
CACTVS 3.385	CCCCOC[C@H](CO[P](O)(=O)CCC)OCCCC
ACDLabs 12.01	O=P(OCC(OCCCC)COCCCC)(O)CCC
CACTVS 3.385	CCCCOC[CH](CO[P](O)(=O)CCC)OCCCC
OpenEye OEToolkits 1.7.6	CCCCOCC(COP(=O)(CCC)O)OCCCC

Name:

(2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate

ZINC:

ZINC000098209013

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).