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BioLiP

PDB CCD ID: EQK
Number of entries in BioLiP: 38
Chemical formula: C20 H17 F3 N6 O3 S
InChI: InChI=1S/C20H17F3N6O3S/c1-19(2,8-24)11-7-10(5-6-25-11)13-14(20(21,22)23)28-18(33-13)29-15(30)12-16(31-3)26-9-27-17(12)32-4/h5-7,9H,1-4H3,(H,28,29,30)
InChIKey: CPIDEBBXBVMQOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ncnc(OC)c1C(=O)Nc2sc(c3ccnc(c3)C(C)(C)C#N)c(n2)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cc(ccn1)c2c(nc(s2)NC(=O)c3c(ncnc3OC)OC)C(F)(F)F
Name:N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide
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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