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

2KS

Summary
Name:1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
Formula:C22 H27 N O
Formal charge:0
Formula weight:321.456 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
OpenEye OEToolkits1.7.6[1-phenyl-4-[(E)-3-phenylprop-2-enoxy]cyclohexyl]methanamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(C/C=C/c1ccccc1)C3CCC(c2ccccc2)(CC3)CN
InChIInChI1.03InChI=1S/C22H27NO/c23-18-22(20-11-5-2-6-12-20)15-13-21(14-16-22)24-17-7-10-19-8-3-1-4-9-19/h1-12,21H,13-18,23H2/b10-7+/t21-,22-
InChIKeyInChI1.03JACSEOHFDRDIAI-VKAAWDBRSA-N
SMILES_CANONICALCACTVS3.385NC[C@@]1(CC[C@@H](CC1)OC/C=C/c2ccccc2)c3ccccc3
SMILESCACTVS3.385NC[C]1(CC[CH](CC1)OCC=Cc2ccccc2)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)/C=C/COC2CCC(CC2)(CN)c3ccccc3
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C=CCOC2CCC(CC2)(CN)c3ccccc3

222415

PDB entries from 2024-07-10

PDB statisticsPDBj update infoContact PDBjnumon