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BioLiP Library

PDB CCD ID: TWB
Number of entries in BioLiP: 3
Chemical formula: C12 H13 O5 P
InChI: InChI=1S/C12H13O5P/c1-7-3-10-9(6-18(14,15)16)5-12(13)17-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H2,14,15,16)
InChIKey: XVHQGEOFAUWESF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2OC(=O)C=C(C[P](O)(O)=O)c2cc1C
ACDLabs 12.01Cc1c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O
Name:[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
ChEMBL: CHEMBL4560587
ZINC: ZINC000020762991
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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