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BioLiP

PDB CCD ID: 563
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N8 O2
InChI: InChI=1S/C22H26N8O2/c1-4-21(31)23-16-5-7-17(8-6-16)32-22-25-18(24-19-13-15(2)27-28-19)14-20(26-22)30-11-9-29(3)10-12-30/h4-8,13-14H,1,9-12H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
InChIKey: YXACXIGVXNTPOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4ccc(NC(=O)C=C)cc4)n2
ACDLabs 12.01c2(cc(Nc1cc(nn1)C)nc(n2)Oc3ccc(cc3)NC(=O)\C=C)N4CCN(CC4)C
Name:N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
ChEMBL: CHEMBL3604922
ZINC: ZINC000205281009
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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