SEQ2FUN

BioLiP

PDB CCD ID: A1IKF
Number of entries in BioLiP: 1
Chemical formula: C33 H41 N5 O9 S
InChI: InChI=1S/C33H41N5O9S/c1-5-14-46-25-9-7-10-26(20-25)47-31-22-30-29(37(3)33(41)38(30)4)21-28(31)36-48(42,43)27-11-6-8-24(19-27)32(40)35-13-16-45-18-17-44-15-12-34-23(2)39/h6-11,19-22,36H,5,12-18H2,1-4H3,(H,34,39)(H,35,40)
InChIKey: RIAWPTKWSYPUDU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCOc1cccc(c1)Oc2cc3c(cc2NS(=O)(=O)c4cccc(c4)C(=O)NCCOCCOCCNC(=O)C)N(C(=O)N3C)C
CACTVS 3.385CCCOc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cccc(c4)C(=O)NCCOCCOCCNC(C)=O)c1
Name:N-(2-(2-(2-acetamidoethoxy)ethoxy)ethyl)-3-(N-(1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)-2,3-dihydro-1H-benzo[d]imidazol-5-yl)sulfamoyl)benzamide
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).