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BioLiP

PDB CCD ID: 5GU
Number of entries in BioLiP: 1
Chemical formula: C8 H7 Br N2 O
InChI: InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)11-8(12)4-10-6/h1-3,10H,4H2,(H,11,12)
InChIKey: ZITQQDFTRWZLSH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Brc1ccc2NCC(=O)Nc2c1
ACDLabs 12.01O=C2CNc1ccc(Br)cc1N2
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)NC(=O)CN2
Name:7-bromo-3,4-dihydroquinoxalin-2(1H)-one
ZINC: ZINC000019511980
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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