SEQ2FUN

BioLiP

PDB CCD ID: V0W
Number of entries in BioLiP: 1
Chemical formula: C13 H20 N2 O2 S
InChI: InChI=1S/C13H20N2O2S/c1-12-4-6-13(7-5-12)18(16,17)15-9-3-8-14(2)10-11-15/h4-7H,3,8-11H2,1-2H3
InChIKey: XUCATVRSDLBKNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)N2CCCN(CC2)C
CACTVS 3.385CN1CCCN(CC1)[S](=O)(=O)c2ccc(C)cc2
Name:1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
ChEMBL: CHEMBL1626299
ZINC: ZINC000003236292
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).