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SummaryGeometryRelated PDB entries

01T

Summary
Name:[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
Synonyms:TAK-100
Formula:C22 H30 N2 O2
Formal charge:0
Formula weight:354.486 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
OpenEye OEToolkits1.7.02-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)Cc1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)(C)C)CC
SMILES_CANONICALCACTVS3.370CCc1nc(CC(C)(C)C)c(CN)c(c2ccc(C)cc2)c1CC(O)=O
SMILESCACTVS3.370CCc1nc(CC(C)(C)C)c(CN)c(c2ccc(C)cc2)c1CC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0CCc1c(c(c(c(n1)CC(C)(C)C)CN)c2ccc(cc2)C)CC(=O)O
SMILESOpenEye OEToolkits1.7.0CCc1c(c(c(c(n1)CC(C)(C)C)CN)c2ccc(cc2)C)CC(=O)O
InChIInChI1.03InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
InChIKeyInChI1.03HQVOROHHYWZJLD-UHFFFAOYSA-N

222624

數據於2024-07-17公開中

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