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BioLiP

PDB CCD ID: O22
Number of entries in BioLiP: 1
Chemical formula: C15 H15 N5 O2
InChI: InChI=1S/C15H15N5O2/c1-2-22-15-11(8-16)12(17)7-13(20-15)19-10-5-3-9(4-6-10)14(18)21/h3-7H,2H2,1H3,(H2,18,21)(H3,17,19,20)
InChIKey: JUNWGTQNFTURHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N
CACTVS 3.370CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N
ACDLabs 12.01O=C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N
Name:4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
ChEMBL: CHEMBL2089254
ZINC: ZINC000084689621
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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