SEQ2FUN

BioLiP

PDB CCD ID: A1IWY
Number of entries in BioLiP: 1
Chemical formula: C28 H30 Cl N3 O5 S Si
InChI: InChI=1S/C28H30ClN3O5SSi/c1-37-25-15-12-22(18-24(25)29)32(26(33)16-17-39(2,3)4)27(21-10-13-23(14-11-21)38(30,35)36)28(34)31-19-20-8-6-5-7-9-20/h5-15,18,27H,19H2,1-4H3,(H,31,34)(H2,30,35,36)/t27-/m1/s1
InChIKey: SCSIQQONVAYEDI-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1Cl)N([C@@H](c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C[Si](C)(C)C
CACTVS 3.385COc1ccc(cc1Cl)N([CH](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C[Si](C)(C)C
OpenEye OEToolkits 2.0.7COc1ccc(cc1Cl)N(C(c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C[Si](C)(C)C
CACTVS 3.385COc1ccc(cc1Cl)N([C@H](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C[Si](C)(C)C
Name:~{N}-(3-chloranyl-4-methoxy-phenyl)-~{N}-[(1~{S})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-(4-sulfamoylphenyl)ethyl]-3-trimethylsilyl-prop-2-ynamide
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).