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BioLiP

PDB CCD ID: 733
Number of entries in BioLiP: 1
Chemical formula: C18 H13 Cl3 F N3 O
InChI: InChI=1S/C18H13Cl3FN3O/c1-8-4-15(24-7-12-13(19)2-3-14(20)16(12)21)10-5-9(22)6-11(18(23)26)17(10)25-8/h2-6H,7H2,1H3,(H2,23,26)(H,24,25)
InChIKey: CFRVEJULVHOSOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(c2cc(cc(c2n1)C(=O)N)F)NCc3c(ccc(c3Cl)Cl)Cl
CACTVS 3.385Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c3cc(F)cc(C(N)=O)c3n1
ACDLabs 12.01Clc1ccc(Cl)c(Cl)c1CNc2c3cc(F)cc(C(=O)N)c3nc(c2)C
Name:6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide
ChEMBL: CHEMBL3604758
ZINC: ZINC000263620307
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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