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BioLiP

PDB CCD ID: LJV
Number of entries in BioLiP: 2
Chemical formula: C17 H13 Cl N4 O
InChI: InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)
InChIKey: BPIFALCAPCGTGS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc2ccc1NC(=O)C(=Cc1c2)CNc3nc(C)c(cc3)C#N
OpenEye OEToolkits 2.0.7Cc1c(ccc(n1)NCC2=Cc3cc(ccc3NC2=O)Cl)C#N
CACTVS 3.385Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N
Name:6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile
ChEMBL: CHEMBL4472519
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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