Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help

A1B3G

Summary
Name:(3R)-3-fluoro-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
Formula:C15 H19 F N2 O2 S
Formal charge:0
Formula weight:310.387 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3R)-3-fluoro-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide
OpenEye OEToolkits3.1.0.0(3~{R})-3-fluoranyl-1-[2-(2-methylsulfanylphenyl)ethanoyl]piperidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC1(CCCN(C1)C(=O)Cc1ccccc1SC)C(N)=O
InChIInChI1.06InChI=1S/C15H19FN2O2S/c1-21-12-6-3-2-5-11(12)9-13(19)18-8-4-7-15(16,10-18)14(17)20/h2-3,5-6H,4,7-10H2,1H3,(H2,17,20)/t15-/m1/s1
InChIKeyInChI1.06VWQRAZBSLICPHQ-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385CSc1ccccc1CC(=O)N2CCC[C@@](F)(C2)C(N)=O
SMILESCACTVS3.385CSc1ccccc1CC(=O)N2CCC[C](F)(C2)C(N)=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CSc1ccccc1CC(=O)N2CCC[C@@](C2)(C(=O)N)F
SMILESOpenEye OEToolkits3.1.0.0CSc1ccccc1CC(=O)N2CCCC(C2)(C(=O)N)F

248636

PDB entries from 2026-02-04

PDB statisticsPDBj update infoContact PDBjnumon