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BioLiP

PDB CCD ID: TYG
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N3 O S
InChI: InChI=1S/C15H13N3OS/c1-10-3-2-4-12-14(10)17-13(18-15(12)19)9-20-11-5-7-16-8-6-11/h2-8H,9H2,1H3,(H,17,18,19)
InChIKey: SLMCMRWSQKTOEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc2C(=O)NC(=Nc12)CSc3ccncc3
OpenEye OEToolkits 2.0.7Cc1cccc2c1N=C(NC2=O)CSc3ccncc3
ACDLabs 12.01c1cc3c(c(C)c1)N=C(CSc2ccncc2)NC3=O
Name:8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
ChEMBL: CHEMBL5177845
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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