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BioLiP

PDB CCD ID: 7JL
Number of entries in BioLiP: 1
Chemical formula: C8 H5 Br N2 O2
InChI: InChI=1S/C8H5BrN2O2/c9-4-1-5-7(6(12)2-4)10-3-11-8(5)13/h1-3,12H,(H,10,11,13)
InChIKey: AUPAGWVOMYPVRN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cc(c2c1C(=O)NC=N2)O)Br
CACTVS 3.385Oc1cc(Br)cc2C(=O)NC=Nc12
Name:6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one;
6-bromo-8-hydroxy-3H-quinazolin-4-one

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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