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BioLiP

PDB CCD ID: BQE
Number of entries in BioLiP: 1
Chemical formula: C23 H30 F2 N6 O2 S
InChI: InChI=1S/C23H30F2N6O2S/c1-14(32)19-20(16-10-17(26)12-28-11-16)34-22(29-19)30-21(33)18-13-27-7-9-31(18)8-4-15-2-5-23(24,25)6-3-15/h10-12,15,18,27H,2-9,13,26H2,1H3,(H,29,30,33)/t18-/m1/s1
InChIKey: OVBCFTIQGNIZAI-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)C1=C(SC(N1)=NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4
OpenEye OEToolkits 2.0.6CC(=O)C1=C(SC(=NC(=O)C2CNCCN2CCC3CCC(CC3)(F)F)N1)c4cc(cnc4)N
CACTVS 3.385CC(=O)C1=C(SC(N1)=NC(=O)[CH]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4
OpenEye OEToolkits 2.0.6CC(=O)C1=C(S/C(=N\C(=O)[C@H]2CNCCN2CCC3CCC(CC3)(F)F)/N1)c4cc(cnc4)N
Name:(~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide
ChEMBL: CHEMBL4636300
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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