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BioLiP

PDB CCD ID: L8J
Number of entries in BioLiP: 3
Chemical formula: C10 H8 Br2 N O4 P
InChI: InChI=1S/C10H8Br2NO4P/c11-6-2-7(12)10-5(4-18(15,16)17)1-9(14)13-8(10)3-6/h1-3H,4H2,(H,13,14)(H2,15,16,17)
InChIKey: YMPWKSWKTYLHON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)CC1=CC(=O)Nc2cc(Br)cc(Br)c12
OpenEye OEToolkits 2.0.7c1c(cc(c2c1NC(=O)C=C2CP(=O)(O)O)Br)Br
ACDLabs 12.01c1(cc(Br)c2c(c1)NC(C=C2CP(O)(O)=O)=O)Br
Name:[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
ChEMBL: CHEMBL4550875
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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