SEQ2FUN

BioLiP

PDB CCD ID: AM4
Number of entries in BioLiP: 1
Chemical formula: C8 H10 N2 O2 S
InChI: InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)
InChIKey: ANPBNAUKOUYEGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[S](=O)(=O)c1ccc(cc1)C(N)=N
ACDLabs 10.04O=S(=O)(c1ccc(C(=[N@H])N)cc1)C
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)C(=N)N
Name:4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
ChEMBL: CHEMBL186483
DrugBank: DB07368
ZINC: ZINC000001706264
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).