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BioLiP

PDB CCD ID: 3XF
Number of entries in BioLiP: 4
Chemical formula: C20 H33 F2 N5 O
InChI: InChI=1S/C20H33F2N5O/c1-14-8-16(27-19(23)9-14)10-15-11-25-12-17(15)28-7-6-24-13-20(21,22)18-4-2-3-5-26-18/h8-9,15,17-18,24-26H,2-7,10-13H2,1H3,(H2,23,27)/t15-,17+,18+/m0/s1
InChIKey: PYDITBVREMCKIX-CGTJXYLNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCC([C@H]3CCCCN3)(F)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)[CH]3CCCCN3)c1
ACDLabs 12.01FC(F)(C1NCCCC1)CNCCOC3C(Cc2nc(N)cc(c2)C)CNC3
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(C3CCCCN3)(F)F
CACTVS 3.370Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)[C@H]3CCCCN3)c1
Name:6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine
ZINC: ZINC000064746422
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).
  • 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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