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BioLiP

PDB CCD ID: JDJ
Number of entries in BioLiP: 1
Chemical formula: C30 H54 O9
InChI: InChI=1S/C30H54O9/c1-29(2,3)26-30(4,5)27-6-8-28(9-7-27)39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-32-11-10-31/h6-9,31H,10-26H2,1-5H3
InChIKey: OJLRAIOADFIRJN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(CC(C)(c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO)C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO
CACTVS 3.385CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1
Name:23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol;
Anapoe-X-114
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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