SEQ2FUN

BioLiP

PDB CCD ID: ILU
Number of entries in BioLiP: 1
Chemical formula: C35 H43 Cl N5 O4 Si
InChI: InChI=1S/C35H42ClN5O4Si/c1-39-26-10-13-29-32(22-26)46(2,3)31-21-25(38)9-12-28(31)33(29)30-20-24(8-11-27(30)35(43)41-23-37)34(42)40-15-17-45-19-18-44-16-7-5-4-6-14-36/h8-13,20-22H,4-7,14-19,38H2,1-3H3,(H,40,42)(H,41,43)/p+1/b39-26+
InChIKey: MOOPIZWXYFKFBC-JBFMKSPFSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[NH+]=C1C=CC2=C(c3ccc(N)cc3[Si](C)(C)C2=C1)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCOCCCCCCCl
OpenEye OEToolkits 2.0.7C[NH+]=C1C=CC2=C(c3ccc(cc3[Si](C2=C1)(C)C)N)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCOCCCCCCCl
Name:[7-azanyl-10-[5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-(cyanocarbamoyl)phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).