BioLiP

PDB

BioLiP

PDB CCD ID:

NMQ

Number of entries in BioLiP:

Chemical formula:

C9 H13 Be F3 N2 O9 P2

InChI:

InChI=1S/C9H14N2O9P2.Be.3FH/c1-10(8-4-2-3-5-9(8)11(12)13)6-7-19-22(17,18)20-21(14,15)16;;;;/h2-5H,6-7H2,1H3,(H,17,18)(H2,14,15,16);;3*1H/q;+3;;;/p-4

InChIKey:

LIFJVXDWLUOXQS-UHFFFAOYSA-J

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[Be-](OP(=O)(O)OP(=O)(O)OCCN(C)c1ccccc1[N+](=O)[O-])(F)(F)F
CACTVS 3.341	CN(CCO[P](O)(=O)O[P](O)(=O)O[Be-](F)(F)F)c1ccccc1[N+]([O-])=O
CACTVS 3.341	CN(CCO[P@](O)(=O)O[P@@](O)(=O)O[Be-](F)(F)F)c1ccccc1[N+]([O-])=O
OpenEye OEToolkits 1.5.0	[Be-](O[P@@](=O)(O)O[P@](=O)(O)OCC[N@@](C)c1ccccc1[N+](=O)[O-])(F)(F)F

Name:

N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE

DrugBank:

DB08276

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).