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BioLiP Library

PDB CCD ID: 85N
Number of entries in BioLiP: 16
Chemical formula: C39 H76 N O7
InChI: InChI=1S/C39H75NO7/c1-33(2)26-22-18-14-10-8-12-16-20-24-28-36(41)45-32-38(46-31-35(39(43)44)30-40(5,6)7)47-37(42)29-25-21-17-13-9-11-15-19-23-27-34(3)4/h33-35,38H,8-32H2,1-7H3/p+1/t35-,38+/m0/s1
InChIKey: HRFZWHLOBWLUBX-ZGAWMTGXSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CCCCCCCCCCCC(=O)OC[CH](OC[CH](C[N+](C)(C)C)C(O)=O)OC(=O)CCCCCCCCCCCC(C)C
OpenEye OEToolkits 2.0.7CC(C)CCCCCCCCCCCC(=O)OCC(OCC(C[N+](C)(C)C)C(=O)O)OC(=O)CCCCCCCCCCCC(C)C
OpenEye OEToolkits 2.0.7CC(C)CCCCCCCCCCCC(=O)OC[C@H](OC[C@H](C[N+](C)(C)C)C(=O)O)OC(=O)CCCCCCCCCCCC(C)C
CACTVS 3.385CC(C)CCCCCCCCCCCC(=O)OC[C@H](OC[C@H](C[N+](C)(C)C)C(O)=O)OC(=O)CCCCCCCCCCCC(C)C
Name:[(2~{S})-2-[[(1~{R})-1,2-bis(13-methyltetradecanoyloxy)ethoxy]methyl]-3-oxidanyl-3-oxidanylidene-propyl]-trimethyl-azanium
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)(download the PDF file).
  • 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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