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BioLiP

PDB CCD ID: ZK9
Number of entries in BioLiP: 0
Chemical formula: C20 H20 F2 N4 O2
InChI: InChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25)/p+2
InChIKey: GJHKKJHVSXUANP-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2+])N)Oc3cccc(c3)C[NH3+])F
CACTVS 3.341Cc1c(F)c(Oc2cccc(C[NH3+])c2)nc(Oc3cccc(c3)C(N)=[NH2+])c1F
ACDLabs 10.04Fc3c(Oc1cc(C(=[NH2+])\N)ccc1)nc(Oc2cccc(c2)C[NH3+])c(F)c3C
Name:[3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE;
ZK-806299
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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