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

PC5

Summary
Name:1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE
Formula:C18 H36 N O6 P S2
Formal charge:0
Formula weight:457.585 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04O-[(2R)-2,3-bis(pentanoyloxy)propyl] O-[2-(trimethylammonio)ethyl] dithiophosphate
OpenEye OEToolkits1.5.02-[[(2R)-2,3-di(pentanoyloxy)propoxy]-sulfido-phosphinothioyl]oxyethyl-trimethyl-azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(COP([S-])(=S)OCC[N+](C)(C)C)COC(=O)CCCC)CCCC
InChIInChI1.03InChI=1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1
InChIKeyInChI1.03WEXRBKRFCBLWEL-MRXNPFEDSA-N
SMILES_CANONICALCACTVS3.385CCCCC(=O)OC[C@H](CO[P]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC
SMILESCACTVS3.385CCCCC(=O)OC[CH](CO[P]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC
SMILES_CANONICALOpenEye OEToolkits1.7.5CCCCC(=O)OC[C@H](COP(=S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC
SMILESOpenEye OEToolkits1.7.5CCCCC(=O)OCC(COP(=S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon