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BioLiP

PDB CCD ID: 0SM
Number of entries in BioLiP: 7
Chemical formula: C27 H58 N2 O6 P
InChI: InChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-26(25(2)30)24-35-36(32,33)34-23-22-29(3,4)5/h25-26,30H,6-24H2,1-5H3,(H-,28,31,32,33)/p+1/t25-,26-/m0/s1
InChIKey: HJYAGZCWSLDECN-UIOOFZCWSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](C)O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@H](C)O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C)O
ACDLabs 12.01O=P(OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(O)C)(OCC[N+](C)(C)C)O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](C)O
Name:TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL-BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM;
N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE
ZINC: ZINC000098207863
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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