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BioLiP

PDB CCD ID: Q4E
Number of entries in BioLiP: 1
Chemical formula: C16 H16 Cl N3 O S
InChI: InChI=1S/C16H16ClN3OS/c1-16(2,3)15-19-11(8-22-15)7-20-9-18-13-5-4-10(17)6-12(13)14(20)21/h4-6,8-9H,7H2,1-3H3
InChIKey: FGNPKMRRBOIDGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl
CACTVS 3.385CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
Name:3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one
ChEMBL: CHEMBL4787128
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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