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SummaryGeometryRelated PDB entries

9D4

Summary
Name:N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine
Formula:C19 H14 F N3 S
Formal charge:0
Formula weight:335.398 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine
OpenEye OEToolkits2.0.6~{N}-[(3-fluorophenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3c2ccc(c1ccncc1)cc2sc3NCc4cccc(F)c4
InChIInChI1.03InChI=1S/C19H14FN3S/c20-16-3-1-2-13(10-16)12-22-19-23-17-5-4-15(11-18(17)24-19)14-6-8-21-9-7-14/h1-11H,12H2,(H,22,23)
InChIKeyInChI1.03KCSSSFZRQGBLKE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cccc(CNc2sc3cc(ccc3n2)c4ccncc4)c1
SMILESCACTVS3.385Fc1cccc(CNc2sc3cc(ccc3n2)c4ccncc4)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(cc(c1)F)CNc2nc3ccc(cc3s2)c4ccncc4
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)F)CNc2nc3ccc(cc3s2)c4ccncc4

218853

PDB entries from 2024-04-24

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