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SummaryGeometryRelated PDB entries

U50

Summary
Name:2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide
Formula:C23 H29 Cl2 N7 O2
Formal charge:0
Formula weight:506.428 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide
OpenEye OEToolkits2.0.72-[[(5-~{tert}-butyl-6-chloranyl-1~{H}-indazol-3-yl)amino]methyl]-5-chloranyl-3-methyl-~{N}-(1-propanoylazetidin-3-yl)imidazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCC(=O)N1CC(C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(cc32)C(C)(C)C)n1C
InChIInChI1.06InChI=1S/C23H29Cl2N7O2/c1-6-18(33)32-10-12(11-32)27-22(34)19-20(25)28-17(31(19)5)9-26-21-13-7-14(23(2,3)4)15(24)8-16(13)29-30-21/h7-8,12H,6,9-11H2,1-5H3,(H,27,34)(H2,26,29,30)
InChIKeyInChI1.06KYVZFSAQOGDINA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4cc(Cl)c(cc34)C(C)(C)C)nc2Cl
SMILESCACTVS3.385CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4cc(Cl)c(cc34)C(C)(C)C)nc2Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(=O)N1CC(C1)NC(=O)c2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C)C)Cl
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CC(C1)NC(=O)c2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C)C)Cl

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PDB entries from 2024-07-17

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