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BioLiP

PDB CCD ID: N1D
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N3 O6 S2
InChI: InChI=1S/C22H25N3O6S2/c1-23-13-16(14-5-6-17(30-2)18(11-14)31-3)20-15(21(23)26)12-19(32-20)22(27)24-7-9-25(10-8-24)33(4,28)29/h5-6,11-13H,7-10H2,1-4H3
InChIKey: BEIFGZXXCPXAAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C=C(c2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)C)C1=O)c4ccc(c(c4)OC)OC
CACTVS 3.385COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)N4CCN(CC4)[S](C)(=O)=O
Name:7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one
ChEMBL: CHEMBL3769979
ZINC: ZINC000231374705
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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