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BioLiP

PDB CCD ID: 043
Number of entries in BioLiP: 1
Chemical formula: C10 H7 Br O4
InChI: InChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
InChIKey: DLBFPLZJXXVHIG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)C(=O)CC(=O)c1cccc(Br)c1
OpenEye OEToolkits 1.7.2c1cc(cc(c1)Br)C(=O)CC(=O)C(=O)O
ACDLabs 12.01O=C(c1cc(Br)ccc1)CC(=O)C(=O)O
Name:4-(3-bromophenyl)-2,4-dioxobutanoic acid
ZINC: ZINC000013475017
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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