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BioLiP

PDB CCD ID: 3XE
Number of entries in BioLiP: 2
Chemical formula: C21 H32 F2 N4 O
InChI: InChI=1S/C21H32F2N4O/c1-15-9-18(27-20(24)10-15)11-16-12-26-13-19(16)28-8-7-25-14-21(22,23)17-5-3-2-4-6-17/h2-6,15-16,18-19,25-26H,7-14H2,1H3,(H2,24,27)/t15-,16+,18-,19-/m0/s1
InChIKey: DAHQXGAQQOLJFX-NBMJBFSESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1CC(N=C(C1)N)CC2CNCC2OCCNCC(c3ccccc3)(F)F
CACTVS 3.370C[C@H]1C[C@@H](C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1
OpenEye OEToolkits 1.7.0C[C@H]1C[C@H](N=C(C1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3)(F)F
CACTVS 3.370C[CH]1C[CH](C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1
ACDLabs 12.01FC(F)(c1ccccc1)CNCCOC2C(CNC2)CC3N=C(N)CC(C)C3
Name:(4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine
ZINC: ZINC000064746420
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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