data_UAQ
#

_chem_comp.id                                   UAQ
_chem_comp.name                                 "~{N}-(furan-2-ylmethyl)-4-methyl-piperidine-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H18 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-09
_chem_comp.pdbx_modified_date                   2022-02-18
_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                       222.284
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UAQ
_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       7NGO
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
UAQ  C4   C1   C  0  1  N  N  N  -11.025  -27.538   1.566  -2.792   1.312   0.459  C4   UAQ   1  
UAQ  C5   C2   C  0  1  N  N  N  -13.395  -28.040   1.826  -0.397   1.148  -0.019  C5   UAQ   2  
UAQ  C6   C3   C  0  1  N  N  N  -15.767  -28.420   2.213   2.021   1.153  -0.321  C6   UAQ   3  
UAQ  C11  C4   C  0  1  N  N  N  -11.839  -28.570   3.730  -1.537  -0.856   0.805  C11  UAQ   4  
UAQ  C7   C5   C  0  1  Y  N  N  -16.271  -29.598   1.483   3.170   0.188  -0.184  C7   UAQ   5  
UAQ  C8   C6   C  0  1  Y  N  N  -16.338  -30.891   1.805   3.641  -0.617  -1.154  C8   UAQ   6  
UAQ  C9   C7   C  0  1  Y  N  N  -16.924  -31.561   0.707   4.715  -1.347  -0.595  C9   UAQ   7  
UAQ  C10  C8   C  0  1  Y  N  N  -17.196  -30.605  -0.224   4.836  -0.945   0.683  C10  UAQ   8  
UAQ  C12  C9   C  0  1  N  N  N  -10.595  -28.021   4.419  -2.621  -1.594   0.013  C12  UAQ   9  
UAQ  N1   N1   N  0  1  N  N  N  -12.145  -28.007   2.392  -1.534   0.556   0.399  N1   UAQ  10  
UAQ  N2   N2   N  0  1  N  N  N  -14.366  -28.557   2.562   0.770   0.475   0.030  N2   UAQ  11  
UAQ  C3   C10  C  0  1  N  N  N  -10.011  -26.791   2.388  -3.862   0.550  -0.329  C3   UAQ  12  
UAQ  C1   C11  C  0  1  N  N  N   -8.283  -27.036   4.196  -5.054  -1.635  -0.556  C1   UAQ  13  
UAQ  C2   C12  C  0  1  N  N  N   -9.456  -27.687   3.480  -3.962  -0.881   0.205  C2   UAQ  14  
UAQ  O1   O1   O  0  1  N  N  N  -13.584  -27.651   0.675  -0.425   2.288  -0.441  O1   UAQ  15  
UAQ  O2   O2   O  0  1  Y  N  N  -16.796  -29.379   0.251   3.902  -0.011   0.924  O2   UAQ  16  
UAQ  H1   H1   H  0  1  N  N  N  -11.413  -26.870   0.783  -3.108   1.415   1.497  H1   UAQ  17  
UAQ  H2   H2   H  0  1  N  N  N  -10.537  -28.406   1.099  -2.648   2.298   0.019  H2   UAQ  18  
UAQ  H3   H3   H  0  1  N  N  N  -15.890  -27.530   1.579   2.176   1.999   0.348  H3   UAQ  19  
UAQ  H4   H4   H  0  1  N  N  N  -16.353  -28.296   3.136   1.965   1.508  -1.350  H4   UAQ  20  
UAQ  H5   H5   H  0  1  N  N  N  -12.701  -28.371   4.384  -1.750  -0.929   1.871  H5   UAQ  21  
UAQ  H6   H6   H  0  1  N  N  N  -11.708  -29.656   3.616  -0.565  -1.301   0.595  H6   UAQ  22  
UAQ  H7   H7   H  0  1  N  N  N  -16.007  -31.341   2.730   3.269  -0.692  -2.165  H7   UAQ  23  
UAQ  H8   H8   H  0  1  N  N  N  -17.118  -32.620   0.623   5.321  -2.086  -1.097  H8   UAQ  24  
UAQ  H9   H9   H  0  1  N  N  N  -17.655  -30.783  -1.186   5.566  -1.306   1.392  H9   UAQ  25  
UAQ  H10  H10  H  0  1  N  N  N  -10.239  -28.774   5.137  -2.360  -1.597  -1.045  H10  UAQ  26  
UAQ  H11  H11  H  0  1  N  N  N  -10.877  -27.104   4.958  -2.700  -2.620   0.372  H11  UAQ  27  
UAQ  H12  H12  H  0  1  N  N  N  -14.124  -29.062   3.391   0.782  -0.457   0.299  H12  UAQ  28  
UAQ  H13  H13  H  0  1  N  N  N   -9.188  -26.460   1.737  -4.824   1.049  -0.213  H13  UAQ  29  
UAQ  H14  H14  H  0  1  N  N  N  -10.491  -25.914   2.847  -3.589   0.526  -1.384  H14  UAQ  30  
UAQ  H15  H15  H  0  1  N  N  N   -7.909  -27.713   4.978  -4.806  -1.659  -1.617  H15  UAQ  31  
UAQ  H16  H16  H  0  1  N  N  N   -7.480  -26.832   3.473  -5.125  -2.654  -0.176  H16  UAQ  32  
UAQ  H17  H17  H  0  1  N  N  N   -8.612  -26.092   4.655  -6.009  -1.128  -0.418  H17  UAQ  33  
UAQ  H18  H18  H  0  1  N  N  N   -9.103  -28.620   3.016  -4.211  -0.856   1.266  H18  UAQ  34  
#   #
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
UAQ  C10  O2   SING  Y  N   1  
UAQ  C10  C9   DOUB  Y  N   2  
UAQ  O2   C7   SING  Y  N   3  
UAQ  O1   C5   DOUB  N  N   4  
UAQ  C9   C8   SING  Y  N   5  
UAQ  C7   C8   DOUB  Y  N   6  
UAQ  C7   C6   SING  N  N   7  
UAQ  C4   C3   SING  N  N   8  
UAQ  C4   N1   SING  N  N   9  
UAQ  C5   N1   SING  N  N  10  
UAQ  C5   N2   SING  N  N  11  
UAQ  C6   N2   SING  N  N  12  
UAQ  C3   C2   SING  N  N  13  
UAQ  N1   C11  SING  N  N  14  
UAQ  C2   C1   SING  N  N  15  
UAQ  C2   C12  SING  N  N  16  
UAQ  C11  C12  SING  N  N  17  
UAQ  C4   H1   SING  N  N  18  
UAQ  C4   H2   SING  N  N  19  
UAQ  C6   H3   SING  N  N  20  
UAQ  C6   H4   SING  N  N  21  
UAQ  C11  H5   SING  N  N  22  
UAQ  C11  H6   SING  N  N  23  
UAQ  C8   H7   SING  N  N  24  
UAQ  C9   H8   SING  N  N  25  
UAQ  C10  H9   SING  N  N  26  
UAQ  C12  H10  SING  N  N  27  
UAQ  C12  H11  SING  N  N  28  
UAQ  N2   H12  SING  N  N  29  
UAQ  C3   H13  SING  N  N  30  
UAQ  C3   H14  SING  N  N  31  
UAQ  C1   H15  SING  N  N  32  
UAQ  C1   H16  SING  N  N  33  
UAQ  C1   H17  SING  N  N  34  
UAQ  C2   H18  SING  N  N  35  
#   #
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
UAQ  InChI             InChI                 1.03   "InChI=1S/C12H18N2O2/c1-10-4-6-14(7-5-10)12(15)13-9-11-3-2-8-16-11/h2-3,8,10H,4-7,9H2,1H3,(H,13,15)"  
UAQ  InChIKey          InChI                 1.03   WVQSALJZZLSNAY-UHFFFAOYSA-N  
UAQ  SMILES_CANONICAL  CACTVS                3.385  "CC1CCN(CC1)C(=O)NCc2occc2"  
UAQ  SMILES            CACTVS                3.385  "CC1CCN(CC1)C(=O)NCc2occc2"  
UAQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1CCN(CC1)C(=O)NCc2ccco2"  
UAQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCN(CC1)C(=O)NCc2ccco2"  
#
_pdbx_chem_comp_identifier.comp_id          UAQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-(furan-2-ylmethyl)-4-methyl-piperidine-1-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UAQ  "Create component"  2021-02-09  PDBE  
UAQ  "Initial release"   2022-02-23  RCSB  
##
