SEQ2FUN

BioLiP

PDB CCD ID: Y7Q
Number of entries in BioLiP: 1
Chemical formula: C30 H38 N4 O2 S
InChI: InChI=1S/C30H38N4O2S/c1-22-18-23(2)30(24(3)19-22)37(35,36)33-26-15-16-28-27(20-26)32-29(14-10-5-4-6-11-17-31)34(28)21-25-12-8-7-9-13-25/h7-9,12-13,15-16,18-20,33H,4-6,10-11,14,17,21,31H2,1-3H3
InChIKey: WNZAHNXQYIIBNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCN)nc3c2
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCN)C
Name:~{N}-[2-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-benzenesulfonamide
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).