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BioLiP

PDB CCD ID: IMB
Number of entries in BioLiP: 2
Chemical formula: C10 H12 N2 O6 P2
InChI: InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKey: JPVMIOWESIQIGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(Nc2nccc1ccccc12)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O
Name:[(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID;
(3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE
ChEMBL: CHEMBL291727
ZINC: ZINC000024666638
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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