Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

20G

Summary
Name:N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
Formula:C17 H22 Cl2 N2 O3 S
Formal charge:0
Formula weight:405.339 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
OpenEye OEToolkits1.7.6N-[1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]piperidin-4-yl]-4-sulfanyl-butanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCC(NC(=O)CCCS)CC1)COc2ccc(Cl)cc2Cl
InChIInChI1.03InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)
InChIKeyInChI1.03ZPXCEHMKUTXHRZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILESCACTVS3.385SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS

221716

PDB entries from 2024-06-26

PDB statisticsPDBj update infoContact PDBjnumon