BioLiP

PDB

BioLiP

PDB CCD ID:

L54

Number of entries in BioLiP:

Chemical formula:

C15 H21 F3 N O5 P

InChI:

InChI=1S/C15H21F3NO5P/c1-19(21)14(20)9-12(10-25(22,23)24)4-2-3-11-5-7-13(8-6-11)15(16,17)18/h5-8,12,21H,2-4,9-10H2,1H3,(H2,22,23,24)/t12-/m1/s1

InChIKey:

QJHOMBPUEUGKSC-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CN(C(=O)CC(CCCc1ccc(cc1)C(F)(F)F)CP(=O)(O)O)O
CACTVS 3.385	CN(O)C(=O)C[CH](CCCc1ccc(cc1)C(F)(F)F)C[P](O)(O)=O
OpenEye OEToolkits 2.0.4	CN(C(=O)C[C@@H](CCCc1ccc(cc1)C(F)(F)F)CP(=O)(O)O)O
CACTVS 3.385	CN(O)C(=O)C[C@@H](CCCc1ccc(cc1)C(F)(F)F)C[P](O)(O)=O
ACDLabs 12.01	O=C(CC(CP(O)(O)=O)CCCc1ccc(cc1)C(F)(F)F)N(O)C

Name:

{(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-[4-(trifluoromethyl)phenyl]pentyl}phosphonic acid

ZINC:

ZINC000584905594

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).