SEQ2FUN

BioLiP

PDB CCD ID: 7ZJ
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N6 O4 S
InChI: InChI=1S/C18H20N6O4S/c1-29(27,28)24(10-16(19)25)13-4-2-3-11(7-13)8-17(26)21-12-5-6-14-15(9-12)23-18(20)22-14/h2-7,9H,8,10H2,1H3,(H2,19,25)(H,21,26)(H3,20,22,23)
InChIKey: HJSXBGSJJLBQNX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)N(CC(N)=O)c1cccc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1
OpenEye OEToolkits 2.0.6CS(=O)(=O)N(CC(=O)N)c1cccc(c1)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N
Name:N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]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).