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BioLiP Library

PDB CCD ID: 5A1
Number of entries in BioLiP: 1
Chemical formula: C17 H18 F5 N5 S2
InChI: InChI=1S/C17H18F5N5S2/c1-15(2)8-23-14(29-15)27-5-3-26(4-6-27)12-10-7-11(16(18,19)17(20,21)22)28-13(10)25-9-24-12/h7,9H,3-6,8H2,1-2H3
InChIKey: GFFCPACLFKCZTI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)C(C(F)(F)F)(F)F)C
CACTVS 3.385CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(cc34)C(F)(F)C(F)(F)F
ACDLabs 12.01c14c(c(ncn1)N2CCN(CC2)C=3SC(C)(C)CN=3)cc(C(C(F)(F)F)(F)F)s4
Name:4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine;
MI-273
ChEMBL: CHEMBL3613790
ZINC: ZINC000221780974
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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