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

F9S

Summary
Name:1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one
Formula:C25 H35 N O4
Formal charge:0
Formula weight:413.55 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one
OpenEye OEToolkits2.0.61-[3-(hydroxymethyl)-4-oxidanyl-phenyl]-2-[6-(4-phenylbutoxy)hexylamino]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(cccc1)CCCCOCCCCCCNCC(=O)c2cc(c(cc2)O)CO
InChIInChI1.03InChI=1S/C25H35NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,26-28H,1-2,6-9,12,15-17,19-20H2
InChIKeyInChI1.03XPCWLGKNIXSVBR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OCc1cc(ccc1O)C(=O)CNCCCCCCOCCCCc2ccccc2
SMILESCACTVS3.385OCc1cc(ccc1O)C(=O)CNCCCCCCOCCCCc2ccccc2
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CCCCOCCCCCCNCC(=O)c2ccc(c(c2)CO)O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CCCCOCCCCCCNCC(=O)c2ccc(c(c2)CO)O

222624

건을2024-07-17부터공개중

PDB statisticsPDBj update infoContact PDBjnumon