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BioLiP

PDB CCD ID: 7JH
Number of entries in BioLiP: 2
Chemical formula: C13 H11 N3 O2 S
InChI: InChI=1S/C13H11N3O2S/c1-6-12(19-7(2)16-6)8-3-9-11(10(17)4-8)14-5-15-13(9)18/h3-5,17H,1-2H3,(H,14,15,18)
InChIKey: FCTDLOYVTPYHMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc(c(C)n1)c2cc(O)c3N=CNC(=O)c3c2
OpenEye OEToolkits 2.0.6Cc1c(sc(n1)C)c2cc3c(c(c2)O)N=CNC3=O
Name:6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one;
6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one
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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