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- ChemComp-NMQ: N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: NMQ
NameName: N-methyl O-nitrophenyl aminoethyldiphosphate beryllium trifluoride

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Chemical information

Composition
Formula: C9H13BeF3N2O9P2 / Number of atoms: 39 / Formula weight: 421.162 / Formal charge: -1
Others

1d1c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NMQ / Model coordinates PDB-ID: 1D1C
History
Create componentSep 22, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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-](OP(=O)(O)OP(=O)(O)OCCN(C)c1ccccc1[N+](=O)[O-])(F)(F)F

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03LIFJVXDWLUOXQS-UHFFFAOYSA-J

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.0trifluoro-[hydroxy-[hydroxy-[2-[methyl-(2-nitrophenyl)amino]ethoxy]phosphoryl]oxy-phosphoryl]oxy-beryllium

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PDB entries

Showing all 1 items

PDB-1d1c:
DICTYOSTELIUM MYOSIN S1DC (MOTOR DOMAIN FRAGMENT) COMPLEXED WITH N-METHYL-O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE.

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