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BioLiP

PDB CCD ID: TJF
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N7 O2 S
InChI: InChI=1S/C21H21N7O2S/c1-13-18(31-21(23-2)25-13)17-15(11-22)12-24-20(27-17)26-16-5-3-4-14(10-16)19(29)28-6-8-30-9-7-28/h3-5,10,12H,6-9H2,1-2H3,(H,23,25)(H,24,26,27)
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#N
CACTVS 3.370CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N
ACDLabs 12.01O=C(N1CCOCC1)c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC
Name:4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
ChEMBL: CHEMBL2312191
ZINC: ZINC000095593936
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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