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BioLiP

PDB CCD ID: ILQ
Number of entries in BioLiP: 1
Chemical formula: C35 H42 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)35(29)30-20-24(8-11-27(30)34(43)41(35)23-37)33(42)40-15-17-45-19-18-44-16-7-5-4-6-14-36/h8-13,20-22,39H,4-7,14-19,38H2,1-3H3,(H,40,42)/t35-/m1/s1
InChIKey: FJKIBVRSCRUAPC-PGUFJCEWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1ccc2c(c1)[Si](c3cc(ccc3C24c5cc(ccc5C(=O)N4C#N)C(=O)NCCOCCOCCCCCCCl)N)(C)C
CACTVS 3.385CNc1ccc2c(c1)[Si](C)(C)c3cc(N)ccc3[C]24N(C#N)C(=O)c5ccc(cc45)C(=O)NCCOCCOCCCCCCCl
CACTVS 3.385CNc1ccc2c(c1)[Si](C)(C)c3cc(N)ccc3[C@@]24N(C#N)C(=O)c5ccc(cc45)C(=O)NCCOCCOCCCCCCCl
OpenEye OEToolkits 2.0.7CNc1ccc2c(c1)[Si](c3cc(ccc3[C@]24c5cc(ccc5C(=O)N4C#N)C(=O)NCCOCCOCCCCCCCl)N)(C)C
Name:(10R)-7-azanyl-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-2'-cyano-5,5-dimethyl-3-(methylamino)-1'-oxidanylidene-spiro[benzo[b][1]benzosiline-10,3'-isoindole]-5'-carboxamide
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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