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BioLiP

PDB CCD ID: YKG
Number of entries in BioLiP: 3
Chemical formula: C11 H10 Br O5 P
InChI: InChI=1S/C11H10BrO5P/c1-6-2-8(12)11-7(5-18(14,15)16)4-10(13)17-9(11)3-6/h2-4H,5H2,1H3,(H2,14,15,16)
InChIKey: AVDUOTYJUPESMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O
ACDLabs 12.01Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2
CACTVS 3.385Cc1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O
Name:[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
ChEMBL: CHEMBL4519591
ZINC: ZINC000621485606
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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