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BioLiP

PDB CCD ID: 4P1
Number of entries in BioLiP: 1
Chemical formula: C24 H19 Cl2 F N2 O2
InChI: InChI=1S/C24H19Cl2FN2O2/c1-28-23(30)16-7-9-18(25)17(13-16)14-8-10-21-15(12-14)4-3-11-29(21)24(31)22-19(26)5-2-6-20(22)27/h2,5-10,12-13H,3-4,11H2,1H3,(H,28,30)
InChIKey: NWECRSKQCPBSPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(c1c(cccc1Cl)F)N2c3c(CCC2)cc(cc3)c4cc(ccc4Cl)C(=O)NC
OpenEye OEToolkits 1.9.2CNC(=O)c1ccc(c(c1)c2ccc3c(c2)CCCN3C(=O)c4c(cccc4Cl)F)Cl
CACTVS 3.385CNC(=O)c1ccc(Cl)c(c1)c2ccc3N(CCCc3c2)C(=O)c4c(F)cccc4Cl
Name:4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide
ChEMBL: CHEMBL3596600
ZINC: ZINC000141940296
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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