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BioLiP Library

PDB CCD ID: BPU
Number of entries in BioLiP: 2
Chemical formula: C11 H7 Br N2 O
InChI: InChI=1S/C11H7BrN2O/c12-7-3-4-9-8(6-7)13-11(15)10-2-1-5-14(9)10/h1-6H,(H,13,15)
InChIKey: RNCKOJOKKQPZIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Brc1ccc2n3cccc3C(=O)Nc2c1
ACDLabs 12.01Brc1cc2c(cc1)n3c(C(=O)N2)ccc3
OpenEye OEToolkits 1.7.6c1cc2n(c1)-c3ccc(cc3NC2=O)Br
Name:7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one
ChEMBL: CHEMBL1231450
ZINC: ZINC000008610413
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)(download the PDF file).
  • 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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