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- ChemComp-MNQ: M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: MNQ
NameName: M-nitrophenyl aminoethyldiphosphate beryllium trifluoride

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Chemical information

Composition
Formula: C8H11BeF3N2O9P2 / Number of atoms: 36 / Formula weight: 407.136 / Formal charge: -1
Others

1d0x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MNQ / Model coordinates PDB-ID: 1D0X
History
Create componentSep 22, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 3.341O[P](=O)(OCCNc1cccc(c1)[N+]([O-])=O)O[P](O)(=O)O[Be-](F)(F)F
OpenEye OEToolkits 1.5.0[Be-](OP(=O)(O)OP(=O)(O)OCCNc1cccc(c1)[N+](=O)[O-])(F)(F)F

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SMILES CANONICAL

CACTVS 3.341O[P@](=O)(OCCNc1cccc(c1)[N+]([O-])=O)O[P@@](O)(=O)O[Be-](F)(F)F
OpenEye OEToolkits 1.5.0[Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1cccc(c1)[N+](=O)[O-])(F)(F)F

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InChI

InChI 1.03InChI=1S/C8H12N2O9P2.Be.3FH/c11-10(12)8-3-1-2-7(6-8)9-4-5-18-21(16,17)19-20(13,14)15;;;;/h1-3,6,9H,4-5H2,(H,16,17)(H2,13,14,15);;3*1H/q;+3;;;/p-4

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InChIKey

InChI 1.03GWWRJMNHAMNOKB-UHFFFAOYSA-J

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PDB entries

Showing all 1 items

PDB-1d0x:
DICTYOSTELIUM MYOSIN S1DC (MOTOR DOMAIN FRAGMENT) COMPLEXED WITH M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE.

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