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- ChemComp-GYL: N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: GYL
NameName: N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide

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Chemical information

Composition
Formula: C18H17ClFN5O / Number of atoms: 43 / Formula weight: 373.812 / Formal charge: 0
Others

5itn
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GYL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ITN
History
Create componentMar 24, 2016
Initial releaseMay 23, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01c3(Cl)c(CNc2nc(c1cc(NC(CC)=O)ccc1)nn2)c(ccc3)F
CACTVS 3.385CCC(=O)Nc1cccc(c1)c2n[nH]c(NCc3c(F)cccc3Cl)n2
OpenEye OEToolkits 1.7.6CCC(=O)Nc1cccc(c1)c2nc([nH]n2)NCc3c(cccc3Cl)F

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cccc(c1)c2n[nH]c(NCc3c(F)cccc3Cl)n2
OpenEye OEToolkits 1.7.6CCC(=O)Nc1cccc(c1)c2nc([nH]n2)NCc3c(cccc3Cl)F

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InChI

InChI 1.03InChI=1S/C18H17ClFN5O/c1-2-16(26)22-12-6-3-5-11(9-12)17-23-18(25-24-17)21-10-13-14(19)7-4-8-15(13)20/h3-9H,2,10H2,1H3,(H,22,26)(H2,21,23,24,25)

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InChIKey

InChI 1.03RBMCVMVCNBYBCI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide
OpenEye OEToolkits 1.7.6N-[3-[5-[(2-chloranyl-6-fluoranyl-phenyl)methylamino]-1H-1,2,4-triazol-3-yl]phenyl]propanamide

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PDB-5xyz:
The structure of human BTK kinase domain in complex with a covalent inhibitor

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