SEQ2FUN

BioLiP

PDB CCD ID: ILJ
Number of entries in BioLiP: 2
Chemical formula: C34 H43 Cl N3 O5 Si
InChI: InChI=1S/C34H42ClN3O5Si/c1-37-25-10-13-28-31(22-25)44(2,3)30-21-24(36)9-12-27(30)32(28)29-20-23(8-11-26(29)34(40)41)33(39)38-15-17-43-19-18-42-16-7-5-4-6-14-35/h8-13,20-22H,4-7,14-19,36H2,1-3H3,(H,38,39)(H,40,41)/p+1/b37-25+
InChIKey: HVINIPVEAAMTAU-AUGOTPMTSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[NH+]=C1C=CC2=C(c3ccc(cc3[Si](C2=C1)(C)C)N)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl
OpenEye OEToolkits 2.0.7C/[NH+]=C/1\C=CC2=C(c3ccc(cc3[Si](C2=C1)(C)C)N)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl
CACTVS 3.385C[NH+]=C1C=CC2=C(c3cc(ccc3C(O)=O)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1
Name:(E)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium;
HaloTag with TRaQ-G-ctrl ligand
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).