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BioLiP

PDB CCD ID: 9XK
Number of entries in BioLiP: 5
Chemical formula: C22 H18 N4 O2 S3
InChI: InChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)
InChIKey: WRKPZSMRWPJJDH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c5ccccc5)sc2c1
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)sc(n2)NC(=O)CSC3=NC4=C(C(=O)N3c5ccccc5)SCC4
Name:~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide
ChEMBL: CHEMBL1257064
ZINC: ZINC000002719689
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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