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BioLiP Library

PDB CCD ID: XJE
Number of entries in BioLiP: 2
Chemical formula: C12 H13 O6 P
InChI: InChI=1S/C12H13O6P/c1-7-3-9(17-2)12-8(6-19(14,15)16)5-11(13)18-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)
InChIKey: OPIKUXFTGMKVTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O
CACTVS 3.385COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12
ACDLabs 12.01COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O
Name:[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
ChEMBL: CHEMBL4553679
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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