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BioLiP

PDB CCD ID: 1EM
Number of entries in BioLiP: 0
Chemical formula: C26 H50 O5
InChI: InChI=1S/C26H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(29)31-24(22-27)23-30-25(28)20-18-16-10-8-6-4-2/h24,27H,3-23H2,1-2H3/t24-/m0/s1
InChIKey: IHUWMVGHYXVIRN-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC
ACDLabs 10.04O=C(OC(COC(=O)CCCCCCCC)CO)CCCCCCCCCCCCC
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC
Name:(1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE
ZINC: ZINC000016052175
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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