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BioLiP

PDB CCD ID: CK8
Number of entries in BioLiP: 3
Chemical formula: C17 H19 N5 S
InChI: InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)
InChIKey: FGGSNQOBRJVAKL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(cc3)N(C)C
CACTVS 3.341CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1
ACDLabs 10.04n2c(c1sc(nc1C)C)ccnc2Nc3ccc(N(C)C)cc3
Name:N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
ChEMBL: CHEMBL46817
DrugBank: DB07562
ZINC: ZINC000001912557
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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