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BioLiP

PDB CCD ID: CBQ
Number of entries in BioLiP: 2
Chemical formula: C6 H9 Cl N2 O6 P2
InChI: InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey: BNMYZGAZFGNKTH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(Nc1ncc(Cl)cc1)P(=O)(O)O
OpenEye OEToolkits 1.5.0c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O
Name:[(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID;
[{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPHONATE
ChEMBL: CHEMBL54714
DrugBank: DB03649
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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