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SummaryGeometryRelated PDB entries

A1IXD

Summary
Name:~{N}-methyl-4-[5-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)-3-(pyrazol-1-ylmethyl)-1,2,4-triazol-1-yl]benzamide
Formula:C24 H21 N7 O2
Formal charge:0
Formula weight:439.469 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-methyl-4-[5-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)-3-(pyrazol-1-ylmethyl)-1,2,4-triazol-1-yl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C24H21N7O2/c1-25-23(32)16-8-10-17(11-9-16)31-22(27-21(28-31)15-30-13-5-12-26-30)20-14-29(2)24(33)19-7-4-3-6-18(19)20/h3-14H,15H2,1-2H3,(H,25,32)
InChIKeyInChI1.06GBJNLMVRTVMVRZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1ccc(cc1)n2nc(Cn3cccn3)nc2C4=CN(C)C(=O)c5ccccc45
SMILESCACTVS3.385CNC(=O)c1ccc(cc1)n2nc(Cn3cccn3)nc2C4=CN(C)C(=O)c5ccccc45
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)c1ccc(cc1)n2c(nc(n2)Cn3cccn3)C4=CN(C(=O)c5c4cccc5)C
SMILESOpenEye OEToolkits2.0.7CNC(=O)c1ccc(cc1)n2c(nc(n2)Cn3cccn3)C4=CN(C(=O)c5c4cccc5)C

248942

PDB entries from 2026-02-11

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