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4NB : Summary
Code
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4NB
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One-letter code
|
X
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Molecule name
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4-NITROBENZOIC ACID
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Systematic names
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Formula
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C7 H5 N O4
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Formal charge
|
0
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Molecular weight
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167.119 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(C(=O)O)cc1 |
SMILES
|
CACTVS |
3.341 |
OC(=O)c1ccc(cc1)[N+]([O-])=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C(=O)O)[N+](=O)[O-] |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)c1ccc(cc1)[N+]([O-])=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C(=O)O)[N+](=O)[O-] |
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IUPAC InChI | InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10) |
IUPAC InChI key | OTLNPYWUJOZPPA-UHFFFAOYSA-N |
Is part of |
H6L
, RA4
|
|
wwPDB Information |
Atom count
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17 (12 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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2003-07-24
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Last modified at
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2020-06-17
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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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