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BioLiP

PDB CCD ID: 0RU
Number of entries in BioLiP: 3
Chemical formula: C14 H12 N4 O S
InChI: InChI=1S/C14H12N4OS/c1-9-4-2-5-10-12(9)17-11(18-13(10)19)8-20-14-15-6-3-7-16-14/h2-7H,8H2,1H3,(H,17,18,19)
InChIKey: ANAUZAZPUGQDNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2N=C(Nc1c(cccc12)C)CSc3ncccn3
OpenEye OEToolkits 1.7.6Cc1cccc2c1NC(=NC2=O)CSc3ncccn3
CACTVS 3.370Cc1cccc2C(=O)N=C(CSc3ncccn3)Nc12
Name:8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one
ChEMBL: CHEMBL5187963
ZINC: ZINC000008069869
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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