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BioLiP Library

PDB CCD ID: WC3
Number of entries in BioLiP: 2
Chemical formula: C26 H28 N6 O3
InChI: InChI=1S/C26H28N6O3/c1-17-13-18(2)32(30-17)26-28-23(20-8-10-22(34-5)11-9-20)14-24(29-26)35-16-25(33)31(4)15-21-7-6-12-27-19(21)3/h6-14H,15-16H2,1-5H3
InChIKey: VJEOBRGFUNEYOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)c2nc(cc(n2)OCC(=O)N(C)Cc3cccnc3C)c4ccc(cc4)OC)C
CACTVS 3.385COc1ccc(cc1)c2cc(OCC(=O)N(C)Cc3cccnc3C)nc(n2)n4nc(C)cc4C
Name:2-[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-methyl-N-[(2-methylpyridin-3-yl)methyl]ethanamide
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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