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BioLiP

PDB CCD ID: 6L4
Number of entries in BioLiP: 1
Chemical formula: C17 H15 Cl N6 O2
InChI: InChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23)
InChIKey: QXQGHCJUTRTRLJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
OpenEye OEToolkits 2.0.5Cn1cc(cn1)Nc2ncc(c(n2)Oc3ccccc3NC(=O)C=C)Cl
Name:~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;
N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide
ChEMBL: CHEMBL3884143
ZINC: ZINC000584904829

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)(download the PDF file).
  • 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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