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BioLiP Library

PDB CCD ID: AXS
Number of entries in BioLiP: 3
Chemical formula: C12 H16 F N O
InChI: InChI=1S/C12H16FNO/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7-9H2/t12-/m1/s1
InChIKey: SLYWRVMUMWKSOX-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CNC[C@H]2CCCO2)F
OpenEye OEToolkits 2.0.6c1cc(ccc1CNCC2CCCO2)F
CACTVS 3.385Fc1ccc(CNC[CH]2CCCO2)cc1
CACTVS 3.385Fc1ccc(CNC[C@H]2CCCO2)cc1
Name:1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
ZINC: ZINC000000357574
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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