SEQ2FUN

BioLiP

PDB CCD ID: 869
Number of entries in BioLiP: 3
Chemical formula: C23 H26 N2 O5 S
InChI: InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3
InChIKey: AVFXBZIGDFPGBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C
ACDLabs 10.04O=C(c1c(O)n(nc1)C(C)(C)C)c3ccc(c(c2ccc(OC)cc2)c3C)S(=O)(=O)C
CACTVS 3.341COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C
Name:(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFONYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE;
(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULFONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE
ChEMBL: CHEMBL1230604
DrugBank: DB02850
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).