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- ChemComp-KFI: 2-chloro-6-(cyclopropylamino)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: KFI
NameName: 2-chloro-6-(cyclopropylamino)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C21H17ClN6O / Number of atoms: 46 / Formula weight: 404.852 / Formal charge: 0
Others

5skg

Type: non-polymer / PDB classification: HETAIN / Three letter code: KFI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKG
History
Create componentFeb 3, 2022
Initial releaseOct 12, 2022
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

ACDLabs 12.01Clc1nc(NC2CC2)cc(c1)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
CACTVS 3.385Clc1cc(cc(NC2CC2)n1)C(=O)Nc3ccn4nc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc(nc(c4)Cl)NC5CC5

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SMILES CANONICAL

CACTVS 3.385Clc1cc(cc(NC2CC2)n1)C(=O)Nc3ccn4nc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc(nc(c4)Cl)NC5CC5

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InChI

InChI 1.03InChI=1S/C21H17ClN6O/c22-17-10-14(11-18(25-17)23-15-6-7-15)21(29)24-16-8-9-28-19(12-16)26-20(27-28)13-4-2-1-3-5-13/h1-5,8-12,15H,6-7H2,(H,23,25)(H,24,29)

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InChIKey

InChI 1.03VDZMLBAIUXWXLA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-6-(cyclopropylamino)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.72-chloranyl-6-(cyclopropylamino)-~{N}-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5skg:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(cc1nc(nn1cc2)c3ccccc3)NC(=O)c4cc(nc(c4)NC5CC5)Cl, micromolar IC50=0.0061215

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