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BioLiP

PDB CCD ID: 28N
Number of entries in BioLiP: 1
Chemical formula: C9 H5 Br N2 O3
InChI: InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2
InChIKey: MUDRLQRJCGJJTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc2ccc1OCC3=NOC(=O)N3c1c2
OpenEye OEToolkits 1.7.2c1cc2c(cc1Br)N3C(=NOC3=O)CO2
CACTVS 3.370Brc1ccc2OCC3=NOC(=O)N3c2c1
Name:8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one
ChEMBL: CHEMBL507122
ZINC: ZINC000000007253
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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