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BPN : Summary
Code
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BPN
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One-letter code
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X
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Molecule name
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PARANITROBENZYL ALCOHOL
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Systematic names
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Formula
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C7 H7 N O3
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Formal charge
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0
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Molecular weight
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153.135 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)c1ccc(cc1)CO |
SMILES
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CACTVS |
3.341 |
OCc1ccc(cc1)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CO)[N+](=O)[O-] |
Canonical SMILES
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CACTVS |
3.341 |
OCc1ccc(cc1)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CO)[N+](=O)[O-] |
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IUPAC InChI | InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2 |
IUPAC InChI key | JKTYGPATCNUWKN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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18 (11 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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1999-07-08
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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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