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BioLiP

PDB CCD ID: WF7
Number of entries in BioLiP: 2
Chemical formula: C24 H28 N8 O
InChI: InChI=1S/C24H28N8O/c1-4-24(33)25-19-8-5-18(6-9-19)7-10-20-26-21(27-22-15-17(2)29-30-22)16-23(28-20)32-13-11-31(3)12-14-32/h4-10,15-16H,1,11-14H2,2-3H3,(H,25,33)(H2,26,27,28,29,30)/b10-7+
InChIKey: YSDWTPVGKQWXNG-JXMROGBWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)Nc2cc(nc(n2)C=Cc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)Nc2cc(nc(n2)/C=C/c3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C
ACDLabs 12.01n4c(C)cc(Nc3cc(N1CCN(C)CC1)nc([C@H]=[C@H]c2ccc(cc2)NC(=O)/C=C)n3)n4
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(C=Cc4ccc(NC(=O)C=C)cc4)n2
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(\C=C\c4ccc(NC(=O)C=C)cc4)n2
Name:N-{4-[(E)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide
ChEMBL: CHEMBL4793382
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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