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B4N : Summary
Code
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B4N
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One-letter code
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X
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Molecule name
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bis(4-nitrophenyl) hydrogen phosphate
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Systematic names
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Formula
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C12 H9 N2 O8 P
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Formal charge
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0
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Molecular weight
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340.182 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
[O-][N+](=O)c2ccc(OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)O)cc2 |
SMILES
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CACTVS |
3.341 |
O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](=O)[O-] |
Canonical SMILES
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CACTVS |
3.341 |
O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](=O)[O-] |
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IUPAC InChI | InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20) |
IUPAC InChI key | MHSVUSZEHNVFKW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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32 (23 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-06-20
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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