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BioLiP

PDB CCD ID: 5Q3
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N8 O2
InChI: InChI=1S/C21H24N8O2/c1-28-10-12-29(13-11-28)15-4-2-14(3-5-15)25-20(31)18-16(6-8-23-19(18)30)26-17-7-9-24-21(22)27-17/h2-9H,10-13H2,1H3,(H,25,31)(H4,22,23,24,26,27,30)
InChIKey: YDOSGCJDQXDSAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)Nc4ccnc(n4)N
CACTVS 3.385CN1CCN(CC1)c2ccc(NC(=O)C3=C(Nc4ccnc(N)n4)C=CNC3=O)cc2
Name:4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
ChEMBL: CHEMBL3781993
ZINC: ZINC000263621260
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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