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

NXG

Summary
Name:2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL
Formula:C19 H27 I N2 O2
Formal charge:0
Formula weight:442.334 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[4-(diethylamino)piperidin-1-yl]methyl}-4-(3-hydroxyprop-1-yn-1-yl)-6-iodophenol
OpenEye OEToolkits1.9.22-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-4-(3-oxidanylprop-1-ynyl)phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Ic1c(O)c(cc(C#CCO)c1)CN2CCC(N(CC)CC)CC2
InChIInChI1.03InChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3
InChIKeyInChI1.03IDHNPNUDNMDQEU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO
SMILESCACTVS3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO
SMILES_CANONICALOpenEye OEToolkits1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO
SMILESOpenEye OEToolkits1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO

225946

PDB entries from 2024-10-09

PDB statisticsPDBj update infoContact PDBjnumon