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

MJM

Summary
Name:(4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one
Formula:C22 H21 N O2
Formal charge:0
Formula weight:331.408 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydro-4~{a}~{H}-quinolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H21NO2/c1-15-21(22(24)19-9-5-6-10-20(19)23-15)16-11-13-18(14-12-16)25-17-7-3-2-4-8-17/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1
InChIKeyInChI1.03HIEQRZFLXIDNCA-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385CC1=C(C(=O)[C@H]2CCCCC2=N1)c3ccc(Oc4ccccc4)cc3
SMILESCACTVS3.385CC1=C(C(=O)[CH]2CCCCC2=N1)c3ccc(Oc4ccccc4)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1=C(C(=O)C2CCCCC2=N1)c3ccc(cc3)Oc4ccccc4
SMILESOpenEye OEToolkits2.0.6CC1=C(C(=O)C2CCCCC2=N1)c3ccc(cc3)Oc4ccccc4

222624

數據於2024-07-17公開中

PDB statisticsPDBj update infoContact PDBjnumon