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BioLiP

PDB CCD ID: TVU
Number of entries in BioLiP: 4
Chemical formula: C22 H24 N2 O6 S2
InChI: InChI=1S/C22H24N2O6S2/c1-24-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(24)26)11-19(31-20)21(25)23-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H,23,25)
InChIKey: ZJDRXPZROJHILR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc(c(c4)OC)OC
CACTVS 3.385COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)NC4CC[S](=O)(=O)CC4
Name:N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide
ChEMBL: CHEMBL3769688
ZINC: ZINC000231374576
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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