data_WGM
#

_chem_comp.id                                   WGM
_chem_comp.name                                 "(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H15 F N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       210.248
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WGM
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       5RYP
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
WGM  N1   N1   N  0  1  Y  N  N  5.594  -15.119   -8.578  -1.589  -1.435  -0.115  N1   WGM   1  
WGM  C4   C1   C  0  1  N  N  N  4.872  -15.010  -11.377   0.697   0.919   0.742  C4   WGM   2  
WGM  C5   C2   C  0  1  N  N  R  3.923  -14.836  -12.604   2.223   0.693   0.699  C5   WGM   3  
WGM  C6   C3   C  0  1  Y  N  N  4.279  -15.464   -8.902  -1.185  -0.177  -0.197  C6   WGM   4  
WGM  C7   C4   C  0  1  Y  N  N  5.982  -15.140   -7.266  -2.860  -1.744   0.059  C7   WGM   5  
WGM  C8   C5   C  0  1  Y  N  N  5.131  -15.499   -6.208  -3.822  -0.759   0.162  C8   WGM   6  
WGM  C10  C6   C  0  1  Y  N  N  3.368  -15.822   -7.838  -2.100   0.869  -0.100  C10  WGM   7  
WGM  N    N2   N  0  1  N  N  N  3.912  -15.438  -10.301   0.166   0.103  -0.380  N    WGM   8  
WGM  C    C7   C  0  1  N  N  N  3.493  -17.339  -12.976   3.103  -1.661   0.913  C    WGM   9  
WGM  O    O1   O  0  1  N  N  N  3.220  -13.646  -12.522   2.859   1.737  -0.041  O    WGM  10  
WGM  C1   C8   C  0  1  N  N  N  2.908  -16.002  -12.468   2.408  -0.662  -0.014  C1   WGM  11  
WGM  C2   C9   C  0  1  N  N  N  1.605  -15.689  -13.241   3.216  -0.482  -1.301  C2   WGM  12  
WGM  C3   C10  C  0  1  N  N  N  2.678  -16.044  -10.905   0.977  -1.141  -0.342  C3   WGM  13  
WGM  C9   C11  C  0  1  Y  N  N  3.819  -15.845   -6.496  -3.441   0.574   0.082  C9   WGM  14  
WGM  F    F1   F  0  1  N  N  N  2.084  -16.092   -8.052  -1.686   2.152  -0.184  F    WGM  15  
WGM  H9   H1   H  0  1  N  N  N  5.368  -14.063  -11.117   0.288   0.573   1.691  H9   WGM  16  
WGM  H8   H2   H  0  1  N  N  N  5.632  -15.782  -11.565   0.463   1.973   0.590  H8   WGM  17  
WGM  H10  H3   H  0  1  N  N  N  4.492  -14.933  -13.540   2.628   0.647   1.710  H10  WGM  18  
WGM  H12  H4   H  0  1  N  N  N  7.000  -14.865   -7.031  -3.152  -2.782   0.121  H12  WGM  19  
WGM  H13  H5   H  0  1  N  N  N  5.491  -15.506   -5.190  -4.859  -1.022   0.303  H13  WGM  20  
WGM  H1   H6   H  0  1  N  N  N  4.420  -17.566  -12.429   3.180  -2.627   0.415  H1   WGM  21  
WGM  H    H7   H  0  1  N  N  N  2.763  -18.145  -12.810   4.101  -1.297   1.156  H    WGM  22  
WGM  H2   H8   H  0  1  N  N  N  3.712  -17.258  -14.051   2.523  -1.770   1.830  H2   WGM  23  
WGM  H11  H9   H  0  1  N  N  N  2.650  -13.562  -13.277   2.738   2.618   0.338  H11  WGM  24  
WGM  H4   H10  H  0  1  N  N  N  1.185  -14.738  -12.883   3.314  -1.443  -1.806  H4   WGM  25  
WGM  H5   H11  H  0  1  N  N  N  1.826  -15.610  -14.316   2.703   0.222  -1.957  H5   WGM  26  
WGM  H3   H12  H  0  1  N  N  N  0.877  -16.497  -13.075   4.206  -0.097  -1.057  H3   WGM  27  
WGM  H7   H13  H  0  1  N  N  N  1.788  -15.458  -10.632   0.612  -1.810   0.437  H7   WGM  28  
WGM  H6   H14  H  0  1  N  N  N  2.552  -17.082  -10.563   0.956  -1.638  -1.312  H6   WGM  29  
WGM  H14  H15  H  0  1  N  N  N  3.145  -16.130   -5.701  -4.174   1.364   0.159  H14  WGM  30  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
WGM  C    C1   SING  N  N   1  
WGM  C2   C1   SING  N  N   2  
WGM  C1   C3   SING  N  N   3  
WGM  C3   N    SING  N  N   4  
WGM  C4   N    SING  N  N   5  
WGM  C5   C4   SING  N  N   6  
WGM  C1   C5   SING  N  N   7  
WGM  O    C5   SING  N  N   8  
WGM  N    C6   SING  N  N   9  
WGM  C6   N1   SING  Y  N  10  
WGM  N1   C7   DOUB  Y  N  11  
WGM  C7   C8   SING  Y  N  12  
WGM  C8   C9   DOUB  Y  N  13  
WGM  C9   C10  SING  Y  N  14  
WGM  C6   C10  DOUB  Y  N  15  
WGM  C10  F    SING  N  N  16  
WGM  C4   H9   SING  N  N  17  
WGM  C4   H8   SING  N  N  18  
WGM  C5   H10  SING  N  N  19  
WGM  C7   H12  SING  N  N  20  
WGM  C8   H13  SING  N  N  21  
WGM  C    H1   SING  N  N  22  
WGM  C    H    SING  N  N  23  
WGM  C    H2   SING  N  N  24  
WGM  O    H11  SING  N  N  25  
WGM  C2   H4   SING  N  N  26  
WGM  C2   H5   SING  N  N  27  
WGM  C2   H3   SING  N  N  28  
WGM  C3   H7   SING  N  N  29  
WGM  C3   H6   SING  N  N  30  
WGM  C9   H14  SING  N  N  31  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
WGM  SMILES            ACDLabs               12.01  "n1cccc(c1N2CC(O)C(C)(C2)C)F"  
WGM  InChI             InChI                 1.03   "InChI=1S/C11H15FN2O/c1-11(2)7-14(6-9(11)15)10-8(12)4-3-5-13-10/h3-5,9,15H,6-7H2,1-2H3/t9-/m1/s1"  
WGM  InChIKey          InChI                 1.03   UEGVWHVSUHDHHI-SECBINFHSA-N  
WGM  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)CN(C[C@@H]1O)c2ncccc2F"  
WGM  SMILES            CACTVS                3.385  "CC1(C)CN(C[CH]1O)c2ncccc2F"  
WGM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(CN(C[C@@H]1O)c2c(cccn2)F)C"  
WGM  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CN(CC1O)c2c(cccn2)F)C"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
WGM  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol"  
WGM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{R})-1-(3-fluoranylpyridin-2-yl)-4,4-dimethyl-pyrrolidin-3-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WGM  "Create component"  2020-10-30  RCSB  
WGM  "Initial release"   2020-11-11  RCSB  
##
