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BioLiP

PDB CCD ID: 358
Number of entries in BioLiP: 1
Chemical formula: C26 H22 Cl2 F2 N2 O
InChI: InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2
InChIKey: VXIYTVJEIXMAQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)N2c3cc(cc(c3CCC2=O)c4ccc(cc4F)F)C5CCNCC5)Cl
ACDLabs 10.04Fc1ccc(c(F)c1)c2cc(cc3c2CCC(=O)N3c4c(Cl)cccc4Cl)C5CCNCC5
CACTVS 3.341Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)CCc23)c4c(Cl)cccc4Cl)C5CCNCC5
Name:1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERIDIN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE
ChEMBL: CHEMBL564912
DrugBank: DB01948
ZINC: ZINC000001553194
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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