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

2XC

Summary
Name:(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
Formula:C20 H21 N O2
Formal charge:0
Formula weight:307.386 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
OpenEye OEToolkits1.7.6(E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(\C=C\N2CCCC(c1ccccc1)C2)c3ccccc3O
InChIInChI1.03InChI=1S/C20H21NO2/c22-19-11-5-4-10-18(19)20(23)12-14-21-13-6-9-17(15-21)16-7-2-1-3-8-16/h1-5,7-8,10-12,14,17,22H,6,9,13,15H2/b14-12+/t17-/m0/s1
InChIKeyInChI1.03DGYJHACBCFLLBR-VSOYFRJCSA-N
SMILES_CANONICALCACTVS3.385Oc1ccccc1C(=O)/C=C/N2CCC[C@@H](C2)c3ccccc3
SMILESCACTVS3.385Oc1ccccc1C(=O)C=CN2CCC[CH](C2)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)[C@H]2CCCN(C2)/C=C/C(=O)c3ccccc3O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C2CCCN(C2)C=CC(=O)c3ccccc3O

222415

건을2024-07-10부터공개중

PDB statisticsPDBj update infoContact PDBjnumon