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SummaryGeometryRelated PDB entries

OT8

Summary
Name:~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Formula:C21 H16 F3 N5 O
Formal charge:0
Formula weight:411.38 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H16F3N5O/c22-21(23,24)20-12-15(10-11-25-20)26-13-16-14-29(28-27-16)17-6-8-19(9-7-17)30-18-4-2-1-3-5-18/h1-12,14H,13H2,(H,25,26)
InChIKeyInChI1.03QWSDRNYEGNKRGV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cc(NCc2cn(nn2)c3ccc(Oc4ccccc4)cc3)ccn1
SMILESCACTVS3.385FC(F)(F)c1cc(NCc2cn(nn2)c3ccc(Oc4ccccc4)cc3)ccn1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CNc4ccnc(c4)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CNc4ccnc(c4)C(F)(F)F

223790

PDB entries from 2024-08-14

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