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- ChemComp-6VP: 5-nitro-2-oxidanyl-benzenecarbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 6VP
NameName: 5-nitro-2-oxidanyl-benzenecarbonitrile / Synonyms: 2-hydroxy-5-nitrobenzonitrile

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Chemical information

Composition
Formula: C7H4N2O3 / Number of atoms: 16 / Formula weight: 164.118 / Formal charge: 0
Others

5d2t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D2T
History
Create componentJul 5, 2016
Initial releaseSep 7, 2016
Modify synonymsMar 1, 2021
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 3.385Oc1ccc(cc1C#N)[N+]([O-])=O
OpenEye OEToolkits 2.0.5c1cc(c(cc1[N+](=O)[O-])C#N)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1C#N)[N+]([O-])=O
OpenEye OEToolkits 2.0.5c1cc(c(cc1[N+](=O)[O-])C#N)O

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InChI

InChI 1.03InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H

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InChIKey

InChI 1.03MPQNPFJBRPRBFF-UHFFFAOYSA-N

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PDB entries

Showing all 6 items

PDB-5d2t:
Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 3 Wild Type

PDB-5d2w:
Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 5 Wild Type

PDB-6ct3:
Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 27 round 7-2

PDB-6dc1:
Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 25 round 7

PDB-6dkv:
Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 21 round 5

PDB-7y9l:
Crystal structure of P450 BM3-2F from Bacillus megaterium in complex with 2-Hydroxy-5-Nitrobenzonitrile

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