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

EID

Summary
Name:Lofentanil
Synonyms:methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate
Formula:C25 H32 N2 O3
Formal charge:0
Formula weight:408.533 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate
OpenEye OEToolkits2.0.7methyl (3~{R},4~{S})-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)C1(CCN(CCc2ccccc2)CC1C)N(c1ccccc1)C(=O)CC
InChIInChI1.03InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1
InChIKeyInChI1.03IMYHGORQCPYVBZ-NLFFAJNJSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N(c1ccccc1)[C@]2(CCN(CCc3ccccc3)C[C@H]2C)C(=O)OC
SMILESCACTVS3.385CCC(=O)N(c1ccccc1)[C]2(CCN(CCc3ccccc3)C[CH]2C)C(=O)OC
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(=O)N(c1ccccc1)[C@]2(CCN(C[C@H]2C)CCc3ccccc3)C(=O)OC
SMILESOpenEye OEToolkits2.0.7CCC(=O)N(c1ccccc1)C2(CCN(CC2C)CCc3ccccc3)C(=O)OC

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon