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SummaryGeometryRelated PDB entries

5SC

Summary
Name:3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide
Formula:C19 H16 Br N5 O
Formal charge:0
Formula weight:410.267 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits1.5.03-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[5,1-b]pyrimidin-7-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][n+]1cccc(c1)CNc2cc(nc3c(Br)cnn23)c4ccccc4C
SMILES_CANONICALCACTVS3.341Cc1ccccc1c2cc(NCc3ccc[n+]([O-])c3)n4ncc(Br)c4n2
SMILESCACTVS3.341Cc1ccccc1c2cc(NCc3ccc[n+]([O-])c3)n4ncc(Br)c4n2
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccccc1c2cc(n3c(n2)c(cn3)Br)NCc4ccc[n+](c4)[O-]
SMILESOpenEye OEToolkits1.5.0Cc1ccccc1c2cc(n3c(n2)c(cn3)Br)NCc4ccc[n+](c4)[O-]
InChIInChI1.03InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3
InChIKeyInChI1.03DXUJQXZHHGJMFM-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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