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BioLiP

PDB CCD ID: 5A0
Number of entries in BioLiP: 2
Chemical formula: C17 H21 F2 N5 S2
InChI: InChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3
InChIKey: CCXCUJOBJWILJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)F)cc34
OpenEye OEToolkits 1.9.2CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)F)C
ACDLabs 12.01c12ncnc(c1cc(CC(F)F)s2)N3CCN(CC3)C4=NCC(S4)(C)C
Name:6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;
MI-859
ChEMBL: CHEMBL3613789
ZINC: ZINC000263620301
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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