SEQ2FUN

BioLiP

PDB CCD ID: 0YK
Number of entries in BioLiP: 6
Chemical formula: C19 H23 N3 O3 S
InChI: InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3
InChIKey: PXJBHEHFVQVDDS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3
OpenEye OEToolkits 2.0.7CC1=CN2CCS(=O)(=O)N=C2C(=N1)c3ccc(cc3)OC4CCCCC4
Name:7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide
ChEMBL: CHEMBL4594403
DrugBank: DB16304
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).