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

5KE

Summary
Name:4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol
Formula:C25 H24 O3
Formal charge:0
Formula weight:372.456 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol
OpenEye OEToolkits1.9.24-[(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1ccc(cc1)/C(c2ccc(O)cc2)=C4/CCCC(c3ccc(cc3)O)C4
InChIInChI1.03InChI=1S/C25H24O3/c26-22-10-4-17(5-11-22)20-2-1-3-21(16-20)25(18-6-12-23(27)13-7-18)19-8-14-24(28)15-9-19/h4-15,20,26-28H,1-3,16H2/t20-/m0/s1
InChIKeyInChI1.03KKDNIKQNZPHESK-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1)[C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
SMILESCACTVS3.385Oc1ccc(cc1)[CH]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(ccc1[C@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2)O
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2)O

224201

건을2024-08-28부터공개중

PDB statisticsPDBj update infoContact PDBjnumon