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BioLiP

PDB CCD ID: QAE
Number of entries in BioLiP: 1
Chemical formula: C17 H18 Cl N3 O S
InChI: InChI=1S/C17H18ClN3OS/c1-2-3-4-5-16-20-13(10-23-16)9-21-11-19-15-7-6-12(18)8-14(15)17(21)22/h6-8,10-11H,2-5,9H2,1H3
InChIKey: NHLFNYUFUYOOKX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl
CACTVS 3.385CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
Name:6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
ChEMBL: CHEMBL4781644
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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