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SummaryGeometryRelated PDB entries

8WG

Summary
Name:N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
Formula:C20 H22 Cl N7 O
Formal charge:0
Formula weight:411.888 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
OpenEye OEToolkits2.0.6~{N}-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyl-1,2,3-triazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(Cl)ccc(cc1)Cn5cc(CN4CC(NC(c2nnn(c2)C3CC3)=O)C4)cn5
InChIInChI1.03InChI=1S/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)
InChIKeyInChI1.03MOWCUCXGYVJUHU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)cn2)cc1
SMILESCACTVS3.385Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)cn2)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)Cl
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)Cl

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PDB entries from 2024-07-17

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