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BioLiP

PDB CCD ID: NMQ
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[Be-](OP(=O)(O)OP(=O)(O)OCCN(C)c1ccccc1[N+](=O)[O-])(F)(F)F
CACTVS 3.341CN(CCO[P](O)(=O)O[P](O)(=O)O[Be-](F)(F)F)c1ccccc1[N+]([O-])=O
CACTVS 3.341CN(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, Peter L 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).

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