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BioLiP

PDB CCD ID: 59X
Number of entries in BioLiP: 1
Chemical formula: C17 H22 F N5 S2
InChI: InChI=1S/C17H22FN5S2/c1-17(2)10-19-16(25-17)23-7-5-22(6-8-23)14-13-9-12(3-4-18)24-15(13)21-11-20-14/h9,11H,3-8,10H2,1-2H3
InChIKey: UOPVCDBELHDBLY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CCF)cc34
OpenEye OEToolkits 1.9.2CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CCF)C
ACDLabs 12.01c12sc(CCF)cc1c(ncn2)N3CCN(CC3)C=4SC(C)(C)CN=4
Name:4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine;
MI-836
ChEMBL: CHEMBL3613788
ZINC: ZINC000263621101
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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