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BioLiP

PDB CCD ID: 6OE
Number of entries in BioLiP: 17
Chemical formula: C17 H34 N O8 P
InChI: InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKey: PELYUHWUVHDSSU-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCC
CACTVS 3.385CCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCC
ACDLabs 12.01NCCOP(=O)(O)OCC(COC(CCCCC)=O)OC(CCCCC)=O
OpenEye OEToolkits 2.0.4CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC
OpenEye OEToolkits 2.0.4CCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCC
Name:(2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
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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