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BioLiP

PDB CCD ID: MIH
Number of entries in BioLiP: 1
Chemical formula: C25 H19 Cl2 F2 N3 O
InChI: InChI=1S/C25H19Cl2F2N3O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-32(25)33)18(16-5-4-15(28)12-21(16)29)13-22(31-24)14-6-9-30-10-7-14/h1-5,8,11-14,30H,6-7,9-10H2
InChIKey: WLMGLORLNFEUDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370[O-][n+]1ccc2c(cc(nc2c1c3c(Cl)cccc3Cl)C4CCNCC4)c5ccc(F)cc5F
ACDLabs 12.01Fc1ccc(c(F)c1)c2cc(nc3c2cc[n+]([O-])c3c4c(Cl)cccc4Cl)C5CCNCC5
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)Cl)c2c3c(cc[n+]2[O-])c(cc(n3)C4CCNCC4)c5ccc(cc5F)F)Cl
Name:8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine 7-oxide
ChEMBL: CHEMBL1738839
ZINC: ZINC000043193740
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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