BioLiP

PDB

BioLiP

PDB CCD ID:

ZK1

Number of entries in BioLiP:

157

Chemical formula:

C14 H15 F3 N3 O6 P

InChI:

InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)

InChIKey:

WZMQMKNCWDCCMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	O[P](O)(=O)CN1C(=O)C(=O)Nc2cc(c(cc12)N3CCOCC3)C(F)(F)F
OpenEye OEToolkits 1.7.0	c1c(c(cc2c1NC(=O)C(=O)N2CP(=O)(O)O)N3CCOCC3)C(F)(F)F

Name:

{[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl]methyl}phosphonic acid;
[[3,4-Dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluorom ethyl)-1(2H)-quinoxalinyl]methyl]phosphonic acid

ChEMBL:

CHEMBL19892

DrugBank:

DB12393

ZINC:

ZINC000002004553

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).