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BioLiP

PDB CCD ID: 7SX
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N O4 P
InChI: InChI=1S/C12H14NO4P/c1-7-3-8(2)12-9(6-18(15,16)17)5-11(14)13-10(12)4-7/h3-5H,6H2,1-2H3,(H,13,14)(H2,15,16,17)
InChIKey: HMRCSSLTJXSSFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c2C(=CC(=O)Nc2c1)C[P](O)(O)=O
ACDLabs 12.01Cc1cc2c(c(c1)C)C(CP(O)(O)=O)=CC(=O)N2
OpenEye OEToolkits 2.0.6Cc1cc(c2c(c1)NC(=O)C=C2CP(=O)(O)O)C
Name:[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
ChEMBL: CHEMBL4576418
ZINC: ZINC000621478201
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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