SEQ2FUN

BioLiP

PDB CCD ID: HG0
Number of entries in BioLiP: 2
Chemical formula: C12 H17 N3 O3 S
InChI: InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
InChIKey: IWXNYAIICFKCTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1S(=O)(=O)C)C(=O)N=C(N)N
CACTVS 3.385CC(C)c1ccc(cc1[S](C)(=O)=O)C(=O)N=C(N)N
Name:N-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
ChEMBL: CHEMBL436559
DrugBank: DB06468
ZINC: ZINC000013474734
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).