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SummaryGeometryRelated PDB entries

JJU

Summary
Name:2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
Formula:C18 H12 F3 N3 O2
Formal charge:0
Formula weight:359.302 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C18H12F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)
InChIKeyInChI1.06HUSMWXZHQVTDRU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)(F)F)c2n1)C(O)=O
SMILESCACTVS3.385Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)(F)F)c2n1)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1cc2c3cc(ccc3n(c2n1)c4ccc(cc4)C(F)(F)F)C(=O)O
SMILESOpenEye OEToolkits2.0.7Cn1cc2c3cc(ccc3n(c2n1)c4ccc(cc4)C(F)(F)F)C(=O)O

221051

PDB entries from 2024-06-12

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