BioLiP

PDB

BioLiP

PDB CCD ID:

C63

Number of entries in BioLiP:

Chemical formula:

C20 H43 O5 P

InChI:

InChI=1S/C20H43O5P/c1-4-7-10-12-15-23-18-20(24-16-13-11-8-5-2)19-25-26(21,22)17-14-9-6-3/h20H,4-19H2,1-3H3,(H,21,22)/t20-/m1/s1

InChIKey:

PSVODCVMDBUUJZ-HXUWFJFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(OCC(OCCCCCC)COCCCCCC)(O)CCCCC
CACTVS 3.385	CCCCCCOC[CH](CO[P](O)(=O)CCCCC)OCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCOC[C@H](COP(=O)(CCCCC)O)OCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCOCC(COP(=O)(CCCCC)O)OCCCCCC
CACTVS 3.385	CCCCCCOC[C@H](CO[P](O)(=O)CCCCC)OCCCCCC

Name:

(2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphosphonate

ZINC:

ZINC000098208725

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).