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BioLiP

PDB CCD ID: 15E
Number of entries in BioLiP: 5
Chemical formula: C9 H9 Br N2 O
InChI: InChI=1S/C9H9BrN2O/c1-12-5-6-4-7(10)2-3-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13)
InChIKey: FZPAKYJRNKYQBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1Cc2cc(ccc2NC1=O)Br
ACDLabs 12.01Brc1ccc2NC(=O)N(Cc2c1)C
CACTVS 3.370CN1Cc2cc(Br)ccc2NC1=O
Name:6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
ChEMBL: CHEMBL2179381
ZINC: ZINC000004141959
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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