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- ChemComp-G4E: ~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: G4E
NameName: ~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine

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Chemical information

Composition
Formula: C21H19N5O / Number of atoms: 46 / Formula weight: 357.408 / Formal charge: 0
Others

6hh1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G4E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HH1
History
Create componentAug 24, 2018
Initial releaseSep 18, 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 3.385Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4

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InChI

InChI 1.03InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)

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InChIKey

InChI 1.03FRUZWHLTFSTCFH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6hh1:
Structure of c-Kit with allosteric inhibitor 3G8

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