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

MVY

Summary
Name:methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Formula:C14 H16 Cl F N2 O3
Formal charge:0
Formula weight:314.74 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2)=O
InChIInChI1.03InChI=1S/C14H16ClFN2O3/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyInChI1.03IVLMMHCXKNWWBK-VIFPVBQESA-N
SMILES_CANONICALCACTVS3.385COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILESCACTVS3.385COC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
SMILESOpenEye OEToolkits2.0.7COC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl

218500

PDB entries from 2024-04-17

PDB statisticsPDBj update infoContact PDBjnumon