5TC

?

Summary

Name:3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide
Formula:C27 H34 N4 O
Formal charge:0
Molecular weight:430.585 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.43-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C27H34N4O/c28-20-23-4-9-26(10-5-23)31-18-14-22(15-19-31)8-13-27(32)29-21-24-6-11-25(12-7-24)30-16-2-1-3-17-30/h4-7,9-12,22H,1-3,8,13-19,21H2,(H,29,32)
InChIKeyInChI1.03JAVRLGIYSMGJKK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4
SMILESCACTVS3.385O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.4c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4
SMILESOpenEye OEToolkits2.0.4c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4
SMILESOpen Babel2.3.2N1(CCCCC1)c1ccc(CNC(=O)CCC2CCN(CC2)c2ccc(C#N)cc2)cc1
SMILES_CANONICALOpen Babel2.3.2N#Cc1ccc(cc1)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)N1CCCCC1
InChIOpen Babel2.3.2InChI=1S/C27H34N4O/c28-20-23-4-9-26(10-5-23)31-18-14-22(15-19-31)8-13-27(32)29-21-24-6-11-25(12-7-24)30-16-2-1-3-17-30/h4-7,9-12,22H,1-3,8,13-19,21H2,(H,29,32)
PDBj@FacebookPDBj@TwitterwwPDBwwPDB FoundationEM DataBank

Copyright © 2013-2017 Protein Data Bank Japan