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BioLiP

PDB CCD ID: 65Z
Number of entries in BioLiP: 1
Chemical formula: C21 H18 Cl2 N2 O2
InChI: InChI=1S/C21H18Cl2N2O2/c22-14-11-15-17(13-7-3-1-4-8-13)18(21(26)27)20(24-19(15)16(23)12-14)25-9-5-2-6-10-25/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,26,27)
InChIKey: CXDOFNPXCPTGNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c3cc(cc(c3nc(c2C(=O)O)N4CCCCC4)Cl)Cl
CACTVS 3.385OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1c3ccccc3)N4CCCCC4
ACDLabs 12.01N1(CCCCC1)c2nc4c(cc(cc4c(c2C(=O)O)c3ccccc3)Cl)Cl
Name:6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid
ChEMBL: CHEMBL3971182
ZINC: ZINC000205463719
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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