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- ChemComp-YIE: 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene -

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Basic information

EntryDatabase: PDB chemical components / ID: YIE
NameName: 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene

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Chemical information

Composition
Formula: C8H6ClN4 / Number of atoms: 19 / Formula weight: 193.613 / Formal charge: -1
Others

5fng

Type: non-polymer / PDB classification: HETAIN / Three letter code: YIE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FNG
History
Create componentNov 15, 2015
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / PubChem / 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 3.385Clc1ccc(Cc2[n-]nnn2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1Cc2[n-]nnn2)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(Cc2[n-]nnn2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1Cc2[n-]nnn2)Cl

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InChI

InChI 1.03InChI=1S/C8H6ClN4/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5H2/q-1

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InChIKey

InChI 1.03OWOYHKRGEMFARF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.65-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene

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PDB entries

Showing all 1 items

PDB-5fng:
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination

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