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3PC

Summary
Name:(3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE
Formula:C21 H42 N O7 P
Formal charge:0
Formula weight:451.534 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-(trimethylammonio)ethyl [(3S)-3,4-bis(hexanoyloxy)butyl]phosphonate
OpenEye OEToolkits1.5.0[(3S)-3,4-di(hexanoyloxy)butyl]-(2-trimethylazaniumylethoxy)phosphinate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P([O-])(OCC[N+](C)(C)C)CCC(OC(=O)CCCCC)COC(=O)CCCCC
InChIInChI1.03InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m0/s1
InChIKeyInChI1.03BRTDPJPTKQNAET-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385CCCCCC(=O)OC[C@H](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
SMILESCACTVS3.385CCCCCC(=O)OC[CH](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
SMILES_CANONICALOpenEye OEToolkits1.7.5CCCCCC(=O)OC[C@H](CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
SMILESOpenEye OEToolkits1.7.5CCCCCC(=O)OCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

222415

數據於2024-07-10公開中

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