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

A1B2G

Summary
Name:(3S)-1-[(2-bromo-3,4-difluorophenyl)acetyl]piperidine-3-carboxamide
Formula:C14 H15 Br F2 N2 O2
Formal charge:0
Formula weight:361.182 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3S)-1-[(2-bromo-3,4-difluorophenyl)acetyl]piperidine-3-carboxamide
OpenEye OEToolkits3.1.0.0(3~{S})-1-[2-[2-bromanyl-3,4-bis(fluoranyl)phenyl]ethanoyl]piperidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(Cc1ccc(F)c(F)c1Br)N1CCCC(C1)C(N)=O
InChIInChI1.06InChI=1S/C14H15BrF2N2O2/c15-12-8(3-4-10(16)13(12)17)6-11(20)19-5-1-2-9(7-19)14(18)21/h3-4,9H,1-2,5-7H2,(H2,18,21)/t9-/m0/s1
InChIKeyInChI1.06CAOQILUKBAIRHC-VIFPVBQESA-N
SMILES_CANONICALCACTVS3.385NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccc(F)c(F)c2Br
SMILESCACTVS3.385NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccc(F)c(F)c2Br
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c(c(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br)F)F
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(c(c1CC(=O)N2CCCC(C2)C(=O)N)Br)F)F

246704

PDB entries from 2025-12-24

PDB statisticsPDBj update infoContact PDBjnumon