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4DY

Summary
Name:(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide
Synonyms:Capsaicin
8-Methyl-N-vanillyl-trans-6-nonenamide; NGX-4010
Formula:C18 H27 N O3
Formal charge:0
Formula weight:305.412 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide
OpenEye OEToolkits1.7.6(E)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-non-6-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(CNC(CCCC[C@H]=CC(C)C)=O)cc(OC)c(cc1)O
InChIInChI1.03InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
InChIKeyInChI1.03YKPUWZUDDOIDPM-SOFGYWHQSA-N
SMILES_CANONICALCACTVS3.385COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
SMILESCACTVS3.385COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)/C=C/CCCCC(=O)NCc1ccc(c(c1)OC)O
SMILESOpenEye OEToolkits1.7.6CC(C)C=CCCCCC(=O)NCc1ccc(c(c1)OC)O

217705

PDB entries from 2024-03-27

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