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

MW4

Summary
Name:ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Formula:C15 H18 Cl F N2 O3
Formal charge:0
Formula weight:328.766 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
OpenEye OEToolkits2.0.7ethyl (3~{S})-3-[(4-chloranyl-3-fluoranyl-phenyl)carbamoyl]piperidine-1-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
InChIInChI1.03InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyInChI1.03WBCXRKGXRIKPBA-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILESCACTVS3.385CCOC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
SMILESOpenEye OEToolkits2.0.7CCOC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl

222624

건을2024-07-17부터공개중

PDB statisticsPDBj update infoContact PDBjnumon