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BioLiP

PDB CCD ID: U6G
Number of entries in BioLiP: 2
Chemical formula: C24 H20 Cl2 N2 O2
InChI: InChI=1S/C24H20Cl2N2O2/c25-20-9-7-17(8-10-20)23(29)27-15-16-6-11-22-18(13-16)4-2-12-28(22)24(30)19-3-1-5-21(26)14-19/h1,3,5-11,13-14H,2,4,12,15H2,(H,27,29)
InChIKey: XCOPXJUWALYDIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C(=O)N2CCCc3c2ccc(c3)CNC(=O)c4ccc(cc4)Cl
CACTVS 3.385Clc1ccc(cc1)C(=O)NCc2ccc3N(CCCc3c2)C(=O)c4cccc(Cl)c4
ACDLabs 12.01c4(ccc(C(=O)NCc1ccc2c(c1)CCCN2C(=O)c3cccc(c3)Cl)cc4)Cl
Name:4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
ChEMBL: CHEMBL4791214
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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