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BioLiP

PDB CCD ID: JHW
Number of entries in BioLiP: 4
Chemical formula: C17 H12 N4 O S
InChI: InChI=1S/C17H12N4OS/c22-17-14-12(19-9-21(17)11-3-4-11)5-6-13-15(14)23-16(20-13)10-2-1-7-18-8-10/h1-2,5-9,11H,3-4H2
InChIKey: UZKITQOBTXEXSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1N(C=Nc2ccc3nc(sc3c12)c4cccnc4)C5CC5
OpenEye OEToolkits 2.0.7c1cc(cnc1)c2nc3ccc4c(c3s2)C(=O)N(C=N4)C5CC5
Name:8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one
ChEMBL: CHEMBL4798624
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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