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- ChemComp-NKY: 3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: NKY
NameName: 3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide

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Chemical information

Composition
Formula: C18H17FN6O3 / Number of atoms: 45 / Formula weight: 384.364 / Formal charge: 0
Others

6p12

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NKY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P12
History
Create componentMay 20, 2019
Initial releaseJul 24, 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

ACDLabs 12.01c1c(C(=O)NC)cccc1Nc3nc(n(C(c2c(cccc2OC)F)=O)n3)N
CACTVS 3.385CNC(=O)c1cccc(Nc2nn(c(N)n2)C(=O)c3c(F)cccc3OC)c1
OpenEye OEToolkits 2.0.7CNC(=O)c1cccc(c1)Nc2nc(n(n2)C(=O)c3c(cccc3F)OC)N

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cccc(Nc2nn(c(N)n2)C(=O)c3c(F)cccc3OC)c1
OpenEye OEToolkits 2.0.7CNC(=O)c1cccc(c1)Nc2nc(n(n2)C(=O)c3c(cccc3F)OC)N

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InChI

InChI 1.03InChI=1S/C18H17FN6O3/c1-21-15(26)10-5-3-6-11(9-10)22-18-23-17(20)25(24-18)16(27)14-12(19)7-4-8-13(14)28-2/h3-9H,1-2H3,(H,21,26)(H3,20,22,23,24)

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InChIKey

InChI 1.03IKMWNWITXAECMQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide
OpenEye OEToolkits 2.0.73-[[5-azanyl-1-(2-fluoranyl-6-methoxy-phenyl)carbonyl-1,2,4-triazol-3-yl]amino]-~{N}-methyl-benzamide

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PDB entries

Showing all 3 items

PDB-6p12:
Structure of spastin AAA domain (wild-type) in complex with diaminotriazole-based inhibitor

PDB-6p13:
Structure of spastin AAA domain (T692A mutant) in complex with a diaminotriazole-based inhibitor (crystal form A)

PDB-6p14:
Structure of spastin AAA domain (T692A mutant) in complex with a diaminotriazole-based inhibitor (crystal form B)

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