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- ChemComp-YIP: 5-[(3-chloranylphenoxy)methyl]-1,2,4-triaza-3-azanidacyclopenta-1... -

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Basic information

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

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Chemical information

Composition
Formula: C8H6ClN4O / Number of atoms: 20 / Formula weight: 209.612 / Formal charge: -1
Others

5fnh

Type: non-polymer / PDB classification: HETAIN / Three letter code: YIP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FNH
History
Create componentNov 15, 2015
Initial releaseMar 2, 2016
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 3.385Clc1cccc(OCc2n[n-]nn2)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)OCc2n[n-]nn2

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(OCc2n[n-]nn2)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)OCc2n[n-]nn2

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InChI

InChI 1.03InChI=1S/C8H6ClN4O/c9-6-2-1-3-7(4-6)14-5-8-10-12-13-11-8/h1-4H,5H2/q-1

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InChIKey

InChI 1.03YMQZGHUJRRCFAM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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