data_WO1
#

_chem_comp.id                                   WO1
_chem_comp.name                                 "(3R)-1-methylpiperidin-3-yl furan-2-carboxylate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H15 N O3"
_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                       209.242
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WO1
_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       5RY1
_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
WO1  C13  C1   C  0  1  Y  N  N  -18.018  -17.874  -4.624   4.380   0.495   0.271  C13  WO1   1  
WO1  C01  C2   C  0  1  N  N  N  -19.272  -10.854  -6.472  -3.071   1.202   2.024  C01  WO1   2  
WO1  C03  C3   C  0  1  N  N  N  -20.879  -11.799  -7.711  -3.336   0.963  -0.371  C03  WO1   3  
WO1  C04  C4   C  0  1  N  N  N  -21.843  -13.001  -7.793  -2.606   0.584  -1.661  C04  WO1   4  
WO1  C05  C5   C  0  1  N  N  N  -22.570  -13.193  -6.555  -2.209  -0.894  -1.602  C05  WO1   5  
WO1  C06  C6   C  0  1  N  N  R  -21.688  -13.246  -5.391  -1.333  -1.129  -0.368  C06  WO1   6  
WO1  C07  C7   C  0  1  N  N  N  -20.796  -11.998  -5.288  -2.099  -0.700   0.885  C07  WO1   7  
WO1  C09  C8   C  0  1  N  N  N  -20.193  -14.913  -4.443   0.991  -0.846   0.109  C09  WO1   8  
WO1  C11  C9   C  0  1  Y  N  N  -19.358  -16.132  -4.746   2.256  -0.112   0.035  C11  WO1   9  
WO1  C12  C10  C  0  1  Y  N  N  -18.590  -16.875  -3.870   3.444  -0.501   0.586  C12  WO1  10  
WO1  C14  C11  C  0  1  Y  N  N  -18.446  -17.734  -5.925   3.731   1.440  -0.446  C14  WO1  11  
WO1  N02  N1   N  0  1  N  N  N  -20.047  -11.803  -6.511  -2.456   0.720   0.780  N02  WO1  12  
WO1  O08  O1   O  0  1  N  N  N  -20.846  -14.401  -5.568  -0.114  -0.348  -0.483  O08  WO1  13  
WO1  O10  O2   O  0  1  N  N  N  -20.253  -14.448  -3.358   0.937  -1.905   0.705  O10  WO1  14  
WO1  O15  O3   O  0  1  Y  N  N  -19.256  -16.669  -5.963   2.450   1.072  -0.583  O15  WO1  15  
WO1  H1   H1   H  0  1  N  N  N  -17.348  -18.638  -4.258   5.423   0.507   0.551  H1   WO1  16  
WO1  H2   H2   H  0  1  N  N  N  -18.673  -10.907  -5.551  -3.977   0.632   2.225  H2   WO1  17  
WO1  H3   H3   H  0  1  N  N  N  -18.605  -10.889  -7.346  -2.370   1.075   2.849  H3   WO1  18  
WO1  H4   H4   H  0  1  N  N  N  -19.843   -9.914  -6.484  -3.321   2.258   1.920  H4   WO1  19  
WO1  H5   H5   H  0  1  N  N  N  -20.220  -11.820  -8.592  -3.608   2.018  -0.404  H5   WO1  20  
WO1  H6   H6   H  0  1  N  N  N  -21.474  -10.874  -7.720  -4.237   0.359  -0.272  H6   WO1  21  
WO1  H7   H7   H  0  1  N  N  N  -22.563  -12.825  -8.605  -3.265   0.749  -2.514  H7   WO1  22  
WO1  H8   H8   H  0  1  N  N  N  -21.262  -13.910  -8.009  -1.712   1.197  -1.768  H8   WO1  23  
WO1  H9   H9   H  0  1  N  N  N  -23.274  -12.358  -6.426  -3.105  -1.510  -1.535  H9   WO1  24  
WO1  H10  H10  H  0  1  N  N  N  -23.129  -14.138  -6.617  -1.651  -1.158  -2.500  H10  WO1  25  
WO1  H11  H11  H  0  1  N  N  N  -22.282  -13.341  -4.470  -1.082  -2.187  -0.297  H11  WO1  26  
WO1  H12  H12  H  0  1  N  N  N  -20.094  -12.124  -4.451  -3.007  -1.296   0.978  H12  WO1  27  
WO1  H13  H13  H  0  1  N  N  N  -21.428  -11.116  -5.107  -1.473  -0.853   1.764  H13  WO1  28  
WO1  H14  H14  H  0  1  N  N  N  -18.464  -16.706  -2.811   3.627  -1.400   1.155  H14  WO1  29  
WO1  H15  H15  H  0  1  N  N  N  -18.178  -18.366  -6.759   4.172   2.342  -0.842  H15  WO1  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
WO1  C04  C03  SING  N  N   1  
WO1  C04  C05  SING  N  N   2  
WO1  C03  N02  SING  N  N   3  
WO1  C05  C06  SING  N  N   4  
WO1  N02  C01  SING  N  N   5  
WO1  N02  C07  SING  N  N   6  
WO1  O15  C14  SING  Y  N   7  
WO1  O15  C11  SING  Y  N   8  
WO1  C14  C13  DOUB  Y  N   9  
WO1  O08  C06  SING  N  N  10  
WO1  O08  C09  SING  N  N  11  
WO1  C06  C07  SING  N  N  12  
WO1  C11  C09  SING  N  N  13  
WO1  C11  C12  DOUB  Y  N  14  
WO1  C13  C12  SING  Y  N  15  
WO1  C09  O10  DOUB  N  N  16  
WO1  C13  H1   SING  N  N  17  
WO1  C01  H2   SING  N  N  18  
WO1  C01  H3   SING  N  N  19  
WO1  C01  H4   SING  N  N  20  
WO1  C03  H5   SING  N  N  21  
WO1  C03  H6   SING  N  N  22  
WO1  C04  H7   SING  N  N  23  
WO1  C04  H8   SING  N  N  24  
WO1  C05  H9   SING  N  N  25  
WO1  C05  H10  SING  N  N  26  
WO1  C06  H11  SING  N  N  27  
WO1  C07  H12  SING  N  N  28  
WO1  C07  H13  SING  N  N  29  
WO1  C12  H14  SING  N  N  30  
WO1  C14  H15  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
WO1  SMILES            ACDLabs               12.01  "c2cc(C(=O)OC1CCCN(C)C1)oc2"  
WO1  InChI             InChI                 1.03   "InChI=1S/C11H15NO3/c1-12-6-2-4-9(8-12)15-11(13)10-5-3-7-14-10/h3,5,7,9H,2,4,6,8H2,1H3/t9-/m1/s1"  
WO1  InChIKey          InChI                 1.03   KTNFUDPJGVBBNF-SECBINFHSA-N  
WO1  SMILES_CANONICAL  CACTVS                3.385  "CN1CCC[C@H](C1)OC(=O)c2occc2"  
WO1  SMILES            CACTVS                3.385  "CN1CCC[CH](C1)OC(=O)c2occc2"  
WO1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1CCC[C@H](C1)OC(=O)c2ccco2"  
WO1  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1CCCC(C1)OC(=O)c2ccco2"  
#   #
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
WO1  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R)-1-methylpiperidin-3-yl furan-2-carboxylate"  
WO1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(3~{R})-1-methylpiperidin-3-yl] furan-2-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WO1  "Create component"  2020-10-30  RCSB  
WO1  "Initial release"   2020-11-11  RCSB  
##
