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BioLiP Library

PDB CCD ID: QJZ
Number of entries in BioLiP: 1
Chemical formula: C14 H12 N4 O S2
InChI: InChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19)
InChIKey: UJBQBHAEDABZIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1nc2ccc(cc2s1)c3nc(SC)ncc3)C
CACTVS 3.370CSc1nccc(n1)c2ccc3nc(NC(C)=O)sc3c2
OpenEye OEToolkits 1.7.0CC(=O)Nc1nc2ccc(cc2s1)c3ccnc(n3)SC
Name:N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide
ChEMBL: CHEMBL1615188
ZINC: ZINC000064744201
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)(download the PDF file).
  • 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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