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BioLiP

PDB CCD ID: EKV
Number of entries in BioLiP: 2
Chemical formula: C28 H37 N O2 Si
InChI: InChI=1S/C28H37NO2Si/c1-8-29(20-13-9-12-19-28(3,4)30-5)22-25-16-14-17-26(21-25)31-23-32(6,7)27-18-11-10-15-24(27)2/h10-11,14-18,21H,8,20,22-23H2,1-7H3
InChIKey: QOHZDEJDJNDBJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1
ACDLabs 12.01CC(C#CC#CCN(Cc1cc(ccc1)OC[Si](c2ccccc2C)(C)C)CC)(OC)C
OpenEye OEToolkits 2.0.6CCN(CC#CC#CC(C)(C)OC)Cc1cccc(c1)OC[Si](C)(C)c2ccccc2C
Name:N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
ChEMBL: CHEMBL107568
ZINC: ZINC000169977569
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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