SEQ2FUN

BioLiP

PDB CCD ID: A1A1Z
Number of entries in BioLiP: 1
Chemical formula: C24 H23 N5 O3 S
InChI: InChI=1S/C24H23N5O3S/c25-24-27-16-22(28-24)19-10-6-18(7-11-19)15-26-23(30)14-17-8-12-20(13-9-17)29-33(31,32)21-4-2-1-3-5-21/h1-13,16,29H,14-15H2,(H,26,30)(H3,25,27,28)
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1nc(c[NH]1)c1ccc(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CC(=O)NCc3ccc(cc3)c4c[nH]c(n4)N
CACTVS 3.385Nc1[nH]cc(n1)c2ccc(CNC(=O)Cc3ccc(N[S](=O)(=O)c4ccccc4)cc3)cc2
Name:N-{[4-(2-amino-1H-imidazol-4-yl)phenyl]methyl}-2-[4-(benzenesulfonamido)phenyl]acetamide
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).