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BioLiP

PDB CCD ID: KZC
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N3 O2
InChI: InChI=1S/C18H17N3O2/c22-17-12-15(14-8-4-5-9-16(14)21-17)18(23)20-11-10-19-13-6-2-1-3-7-13/h1-9,12,19H,10-11H2,(H,20,23)(H,21,22)
InChIKey: FTMBCXQGAOJUAX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1Nc2ccccc2C(=C1)C(=O)NCCNc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NCCNC(=O)C2=CC(=O)Nc3c2cccc3
ACDLabs 12.01O=C(NCCNc1ccccc1)C1=CC(=O)Nc2ccccc21
Name:N-(2-anilinoethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
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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