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NIO : Summary
Code
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NIO
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One-letter code
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X
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Molecule name
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NICOTINIC ACID
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Systematic names
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Formula
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C6 H5 N O2
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Formal charge
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0
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Molecular weight
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123.109 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)c1cccnc1 |
SMILES
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CACTVS |
3.341 |
OC(=O)c1cccnc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cnc1)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)c1cccnc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cnc1)C(=O)O |
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IUPAC InChI | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) |
IUPAC InChI key | PVNIIMVLHYAWGP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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14 (9 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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