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BioLiP

PDB CCD ID: 3IK
Number of entries in BioLiP: 1
Chemical formula: C15 H33 N O5
InChI: InChI=1S/C15H33NO5/c1-12(16)8-19-14(3)10-21-15(4)11-20-13(2)9-18-7-6-17-5/h12-15H,6-11,16H2,1-5H3/t12-,13+,14-,15+/m1/s1
InChIKey: JXGRSFWTZMOYKY-BARDWOONSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(COC(C)COC(C)COC(C)COCCOC)N
OpenEye OEToolkits 2.0.7C[C@H](CO[C@H](C)CO[C@@H](C)CO[C@@H](C)COCCOC)N
CACTVS 3.385COCCOC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)N
CACTVS 3.385COCCOC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)N
Name:(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine

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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