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SummaryGeometryRelated PDB entries

WU2

Summary
Name:(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
Formula:C29 H40 N4 O4
Formal charge:0
Formula weight:508.652 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
OpenEye OEToolkits2.0.7~{N}-[5-~{tert}-butyl-2-[(3~{S})-hexan-3-yl]oxy-phenyl]-1-(2,4-dimethoxy-5-methyl-phenyl)-5-methyl-1,2,3-triazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(C)c(cc3OC)OC)c2C)c(OC(CC)CCC)cc1
InChIInChI1.06InChI=1S/C29H40N4O4/c1-10-12-21(11-2)37-24-14-13-20(29(5,6)7)16-22(24)30-28(34)27-19(4)33(32-31-27)23-15-18(3)25(35-8)17-26(23)36-9/h13-17,21H,10-12H2,1-9H3,(H,30,34)/t21-/m0/s1
InChIKeyInChI1.06VDHSAAKREKQAEL-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)c(OC)cc3OC)C(C)(C)C
SMILESCACTVS3.385CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)c(OC)cc3OC)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C
SMILESOpenEye OEToolkits2.0.7CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C

227344

數據於2024-11-13公開中

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