Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

P96

Summary
Name:2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol
Formula:C25 H32 I N3 O
Formal charge:0
Formula weight:517.446 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol
OpenEye OEToolkits1.9.22-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-4-(3-phenylazanylprop-1-ynyl)phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Ic2c(O)c(cc(C#CCNc1ccccc1)c2)CN3CCC(N(CC)CC)CC3
InChIInChI1.03InChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3
InChIKeyInChI1.03IZUZDXSTWPMHFT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3
SMILESCACTVS3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3
SMILESOpenEye OEToolkits1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3

224931

數據於2024-09-11公開中

PDB statisticsPDBj update infoContact PDBjnumon