BioLiP

PDB

BioLiP

PDB CCD ID:

MSW

Number of entries in BioLiP:

Chemical formula:

C13 H20 N O5 P

InChI:

InChI=1S/C13H20NO5P/c1-3-9-20(16,17)19-12(10-14-13(15)18-2)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,14,15)(H,16,17)/t12-/m1/s1

InChIKey:

LJRNVQUHAPUUFK-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC[P](O)(=O)O[C@H](CNC(=O)OC)c1ccccc1
OpenEye OEToolkits 2.0.5	CCCP(=O)(O)OC(CNC(=O)OC)c1ccccc1
CACTVS 3.385	CCC[P](O)(=O)O[CH](CNC(=O)OC)c1ccccc1
OpenEye OEToolkits 2.0.5	CCC[P@](=O)(O)O[C@H](CNC(=O)OC)c1ccccc1

Name:

[(1S)-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid

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).