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SummaryGeometryRelated PDB entries

XBH

Summary
Name:~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Formula:C19 H16 F3 N3 S
Formal charge:0
Formula weight:375.411 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C19H16F3N3S/c20-19(21,22)17-9-15(7-8-23-17)24-10-16-11-25-18(26-16)14-5-3-13(4-6-14)12-1-2-12/h3-9,11-12H,1-2,10H2,(H,23,24)
InChIKeyInChI1.06MNFFCZFIFAZOEV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
SMILESCACTVS3.385FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C4CC4
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C4CC4

222415

數據於2024-07-10公開中

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