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BioLiP

PDB CCD ID: 41Z
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O
InChI: InChI=1S/C20H21N3O/c1-12-6-4-7-13(2)17(12)11-22-18-10-14(3)23-19-15(18)8-5-9-16(19)20(21)24/h4-10H,11H2,1-3H3,(H2,21,24)(H,22,23)
InChIKey: QTUZZGDVIHVSHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cccc2c(cc(nc12)C)NCc3c(cccc3C)C)N
OpenEye OEToolkits 1.9.2Cc1cccc(c1CNc2cc(nc3c2cccc3C(=O)N)C)C
CACTVS 3.385Cc1cc(NCc2c(C)cccc2C)c3cccc(C(N)=O)c3n1
Name:4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide
ChEMBL: CHEMBL3604701
ZINC: ZINC000263620952
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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