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BioLiP

PDB CCD ID: 9TO
Number of entries in BioLiP: 2
Chemical formula: C19 H16 N6 O
InChI: InChI=1S/C19H16N6O/c1-26-15-6-4-14(5-7-15)23-19-21-10-8-17(24-19)16-12-22-25-18(16)13-3-2-9-20-11-13/h2-12H,1H3,(H,22,25)(H,21,23,24)
InChIKey: ANTWQGSNXAZMBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)Nc2nccc(n2)c3c[nH]nc3c4cccnc4
ACDLabs 12.01c1ncccc1c4c(c3ccnc(Nc2ccc(OC)cc2)n3)cnn4
CACTVS 3.385COc1ccc(Nc2nccc(n2)c3c[nH]nc3c4cccnc4)cc1
Name:N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
ChEMBL: CHEMBL4798765
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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