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- ChemComp-ULJ: 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULJ
NameName: 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

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Chemical information

Composition
Formula: C18H17BrFN5O3 / Number of atoms: 45 / Formula weight: 450.262 / Formal charge: 0
Others

6x2j

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X2J
History
Create componentMay 21, 2020
Initial releaseNov 18, 2020
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 12.01COc3ccc(OC)c(NC(=O)c2c(N)n(Cc1c(F)cc(cc1)Br)nn2)c3
CACTVS 3.385COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)NC(=O)c2c(n(nn2)Cc3ccc(cc3F)Br)N)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)NC(=O)c2c(n(nn2)Cc3ccc(cc3F)Br)N)OC

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InChI

InChI 1.03InChI=1S/C18H17BrFN5O3/c1-27-12-5-6-15(28-2)14(8-12)22-18(26)16-17(21)25(24-23-16)9-10-3-4-11(19)7-13(10)20/h3-8H,9,21H2,1-2H3,(H,22,26)

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InChIKey

InChI 1.03RAVNFJBKYUTEIC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
OpenEye OEToolkits 2.0.75-azanyl-1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-~{N}-(2,5-dimethoxyphenyl)-1,2,3-triazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-6x2j:
Structure of human TRPA1 in complex with agonist GNE551

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