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- ChemComp-FKW: 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: FKW
NameName: 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide

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Chemical information

Composition
Formula: C17H14N4O4 / Number of atoms: 39 / Formula weight: 338.317 / Formal charge: 0
Others

6h32
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FKW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H32
History
Create componentJul 18, 2018
Other modificationJul 20, 2018
Initial releaseJul 17, 2019
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 3.385Oc1cc(ccc1[N+]([O-])=O)C=NNC(=O)Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c[nH]2)CC(=O)NN=Cc3ccc(c(c3)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385Oc1cc(ccc1[N+]([O-])=O)/C=N/NC(=O)Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c[nH]2)CC(=O)N/N=C/c3ccc(c(c3)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C17H14N4O4/c22-16-7-11(5-6-15(16)21(24)25)9-19-20-17(23)8-12-10-18-14-4-2-1-3-13(12)14/h1-7,9-10,18,22H,8H2,(H,20,23)/b19-9+

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InChIKey

InChI 1.03BTUGCKBHIRLBIC-DJKKODMXSA-N

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PDB entries

Showing all 1 items

PDB-6qi4:
NCS-1 bound to a ligand

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