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- ChemComp-GF9: 2-[[(4-chlorophenyl)amino]methyl]-5-propyl-6H-[1,2,4]triazolo[1,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: GF9
NameName: 2-[[(4-chlorophenyl)amino]methyl]-5-propyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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Chemical information

Composition
Formula: C15H16ClN5O / Number of atoms: 38 / Formula weight: 317.773 / Formal charge: 0
Others

7ct7

Type: non-polymer / PDB classification: HETAIN / Three letter code: GF9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CT7
History
Create componentAug 26, 2020
Initial releaseAug 18, 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 3.385CCCC1=Nc2nc(CNc3ccc(Cl)cc3)nn2C(=O)C1
OpenEye OEToolkits 2.0.7CCCC1=Nc2nc(nn2C(=O)C1)CNc3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385CCCC1=Nc2nc(CNc3ccc(Cl)cc3)nn2C(=O)C1
OpenEye OEToolkits 2.0.7CCCC1=Nc2nc(nn2C(=O)C1)CNc3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C15H16ClN5O/c1-2-3-12-8-14(22)21-15(18-12)19-13(20-21)9-17-11-6-4-10(16)5-7-11/h4-7,17H,2-3,8-9H2,1H3

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InChIKey

InChI 1.03FNVJMLMLKHWCHJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ct7:
FECH - inhibitor complex 2

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