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BioLiP

PDB CCD ID: 16I
Number of entries in BioLiP: 2
Chemical formula: C19 H13 N3 O2 S
InChI: InChI=1S/C19H13N3O2S/c23-18-14-4-1-2-5-15(14)21-17(22-18)12-7-9-13(10-8-12)20-19(24)16-6-3-11-25-16/h1-11H,(H,20,24)(H,21,22,23)
InChIKey: ZYFVSGVBEBJHCD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c4cccs4
CACTVS 3.385O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)c4sccc4
ACDLabs 12.01O=C(Nc3ccc(C2=Nc1ccccc1C(=O)N2)cc3)c4sccc4
Name:N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE
ChEMBL: CHEMBL3431396
ZINC: ZINC000018051553
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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