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BioLiP

PDB CCD ID: VH8
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl N6 O2
InChI: InChI=1S/C18H15ClN6O2/c1-21-17(27)9-23-15-7-16(26)25-13-3-2-10(6-11(13)15)24-14-4-5-22-18(19)12(14)8-20/h2-7H,9H2,1H3,(H,21,27)(H,22,24)(H2,23,25,26)
InChIKey: KFQFCTJGGHXAIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)CNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl
CACTVS 3.385CNC(=O)CNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
Name:2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-ethanamide;
2-[[6-[(2-chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylacetamide;
135386617
ChEMBL: CHEMBL5080163
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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