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BioLiP

PDB CCD ID: 56G
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N8 O2
InChI: InChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
InChIKey: PSWJMRDJPWAQDI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2
ACDLabs 12.01c1(nc(nc(c1)Nc2cc(nn2)C)Oc3cccc(c3)NC(=O)[C@H]=C)N4CCN(C)CC4
OpenEye OEToolkits 1.9.2Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(=O)C=C)N4CCN(CC4)C
Name:N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
ChEMBL: CHEMBL3604921
ZINC: ZINC000263620906
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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