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BioLiP

PDB CCD ID: 772
Number of entries in BioLiP: 1
Chemical formula: C10 H7 N2 O4 P
InChI: InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)
InChIKey: NQLPTOOPFMPCHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)Oc1cccc2ccc(C#N)nc12
CACTVS 3.341O[P](O)(=O)Oc1cccc2ccc(nc12)C#N
OpenEye OEToolkits 1.5.0c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N
Name:2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE;
RU79072
ChEMBL: CHEMBL149603
DrugBank: DB02762
ZINC: ZINC000002047565
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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