Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help

A1EJN

Summary
Name:[2,6-bis(oxidanylidene)piperidin-1-yl] 18-(2,3-dimethylimidazol-1-ium-1-yl)octadecanoate
Formula:C27 H46 N3 O4
Formal charge:1
Formula weight:476.672 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 18-(2,3-dimethylimidazol-1-ium-1-yl)octadecanoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C27H46N3O4/c1-24-28(2)22-23-29(24)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-27(33)34-30-25(31)19-20-26(30)32/h22-23H,3-21H2,1-2H3/q+1
InChIKeyInChI1.06AFNGCQCZVRYKKN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc[n+](CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)c1C
SMILESCACTVS3.385Cn1cc[n+](CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)c1C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1n(cc[n+]1CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)C
SMILESOpenEye OEToolkits2.0.7Cc1n(cc[n+]1CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)C

247947

PDB entries from 2026-01-21

PDB statisticsPDBj update infoContact PDBjnumon