data_NXJ
#

_chem_comp.id                                   NXJ
_chem_comp.name                                 "(1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H16 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-29
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       204.268
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NXJ
_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       5QRO
_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
NXJ  N1   N1   N  0  1  Y  N  N  28.579   9.575  20.736  -3.702   0.321   0.993  N1   NXJ   1  
NXJ  C4   C1   C  0  1  N  N  N  31.033   5.792  19.654   3.274  -0.302   0.128  C4   NXJ   2  
NXJ  C5   C2   C  0  1  N  N  N  31.755   6.997  19.115   4.565  -0.075  -0.662  C5   NXJ   3  
NXJ  C6   C3   C  0  1  N  N  N  30.243   5.081  18.606   2.957  -1.759   0.470  C6   NXJ   4  
NXJ  C7   C4   C  0  1  Y  N  N  28.214   7.469  21.880  -1.654   0.298  -0.164  C7   NXJ   5  
NXJ  C8   C5   C  0  1  Y  N  N  27.915   8.175  23.077  -2.120  -0.732  -0.978  C8   NXJ   6  
NXJ  C10  C6   C  0  1  Y  N  N  28.276  10.222  21.907  -4.173  -0.653   0.240  C10  NXJ   7  
NXJ  N    N2   N  0  1  N  N  N  28.112   6.035  21.831  -0.365   0.814  -0.340  N    NXJ   8  
NXJ  C    C7   C  0  1  N  N  N  26.772   5.499  22.212  -0.184   2.195  -0.793  C    NXJ   9  
NXJ  O    O1   O  0  1  N  N  N  29.023   3.954  21.410   0.562  -1.131   0.189  O    NXJ  10  
NXJ  C1   C8   C  0  1  N  N  N  29.198   5.184  21.449   0.710   0.040  -0.092  C1   NXJ  11  
NXJ  C11  C9   C  0  1  Y  N  N  28.552   8.222  20.723  -2.487   0.805   0.825  C11  NXJ  12  
NXJ  C2   C10  C  0  1  N  N  S  30.535   5.838  21.096   2.095   0.629  -0.164  C2   NXJ  13  
NXJ  C3   C11  C  0  1  N  N  N  31.718   4.963  20.718   2.873   0.767   1.146  C3   NXJ  14  
NXJ  C9   C12  C  0  1  Y  N  N  27.948   9.565  23.080  -3.403  -1.209  -0.765  C9   NXJ  15  
NXJ  H1   H1   H  0  1  N  N  N  32.319   7.481  19.926   5.313  -0.805  -0.353  H1   NXJ  16  
NXJ  H2   H2   H  0  1  N  N  N  32.450   6.684  18.322   4.364  -0.190  -1.727  H2   NXJ  17  
NXJ  H3   H3   H  0  1  N  N  N  31.024   7.708  18.702   4.937   0.931  -0.469  H3   NXJ  18  
NXJ  H4   H4   H  0  1  N  N  N  29.738   4.212  19.053   2.334  -1.794   1.364  H4   NXJ  19  
NXJ  H5   H5   H  0  1  N  N  N  29.491   5.766  18.186   2.425  -2.220  -0.362  H5   NXJ  20  
NXJ  H6   H6   H  0  1  N  N  N  30.917   4.741  17.806   3.885  -2.300   0.653  H6   NXJ  21  
NXJ  H7   H7   H  0  1  N  N  N  27.664   7.635  23.978  -1.497  -1.147  -1.755  H7   NXJ  22  
NXJ  H8   H8   H  0  1  N  N  N  28.294  11.302  21.914  -5.174  -1.022   0.410  H8   NXJ  23  
NXJ  H9   H9   H  0  1  N  N  N  26.101   6.333  22.465  -0.134   2.857   0.072  H9   NXJ  24  
NXJ  H10  H10  H  0  1  N  N  N  26.350   4.933  21.368   0.741   2.272  -1.363  H10  NXJ  25  
NXJ  H11  H11  H  0  1  N  N  N  26.877   4.835  23.083  -1.025   2.484  -1.423  H11  NXJ  26  
NXJ  H12  H12  H  0  1  N  N  N  28.794   7.700  19.809  -2.137   1.603   1.462  H12  NXJ  27  
NXJ  H13  H13  H  0  1  N  N  N  30.777   6.754  21.654   2.239   1.402  -0.919  H13  NXJ  28  
NXJ  H14  H14  H  0  1  N  N  N  31.612   3.868  20.714   2.383   0.432   2.061  H14  NXJ  29  
NXJ  H15  H15  H  0  1  N  N  N  32.730   5.232  21.056   3.528   1.632   1.254  H15  NXJ  30  
NXJ  H16  H16  H  0  1  N  N  N  27.722  10.120  23.979  -3.797  -2.007  -1.377  H16  NXJ  31  
#   #
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
NXJ  C6   C4   SING  N  N   1  
NXJ  C5   C4   SING  N  N   2  
NXJ  C4   C3   SING  N  N   3  
NXJ  C4   C2   SING  N  N   4  
NXJ  C3   C2   SING  N  N   5  
NXJ  C11  N1   DOUB  Y  N   6  
NXJ  C11  C7   SING  Y  N   7  
NXJ  N1   C10  SING  Y  N   8  
NXJ  C2   C1   SING  N  N   9  
NXJ  O    C1   DOUB  N  N  10  
NXJ  C1   N    SING  N  N  11  
NXJ  N    C7   SING  N  N  12  
NXJ  N    C    SING  N  N  13  
NXJ  C7   C8   DOUB  Y  N  14  
NXJ  C10  C9   DOUB  Y  N  15  
NXJ  C8   C9   SING  Y  N  16  
NXJ  C5   H1   SING  N  N  17  
NXJ  C5   H2   SING  N  N  18  
NXJ  C5   H3   SING  N  N  19  
NXJ  C6   H4   SING  N  N  20  
NXJ  C6   H5   SING  N  N  21  
NXJ  C6   H6   SING  N  N  22  
NXJ  C8   H7   SING  N  N  23  
NXJ  C10  H8   SING  N  N  24  
NXJ  C    H9   SING  N  N  25  
NXJ  C    H10  SING  N  N  26  
NXJ  C    H11  SING  N  N  27  
NXJ  C11  H12  SING  N  N  28  
NXJ  C2   H13  SING  N  N  29  
NXJ  C3   H14  SING  N  N  30  
NXJ  C3   H15  SING  N  N  31  
NXJ  C9   H16  SING  N  N  32  
#   #
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
NXJ  SMILES            ACDLabs               12.01  "n2cccc(N(C)C(=O)C1C(C1)(C)C)c2"  
NXJ  InChI             InChI                 1.03   "InChI=1S/C12H16N2O/c1-12(2)7-10(12)11(15)14(3)9-5-4-6-13-8-9/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1"  
NXJ  InChIKey          InChI                 1.03   TVMZQESCEGRMKC-SNVBAGLBSA-N  
NXJ  SMILES_CANONICAL  CACTVS                3.385  "CN(C(=O)[C@H]1CC1(C)C)c2cccnc2"  
NXJ  SMILES            CACTVS                3.385  "CN(C(=O)[CH]1CC1(C)C)c2cccnc2"  
NXJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC1(C[C@@H]1C(=O)N(C)c2cccnc2)C"  
NXJ  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1(CC1C(=O)N(C)c2cccnc2)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
NXJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide"  
NXJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(1~{S})-~{N},2,2-trimethyl-~{N}-pyridin-3-yl-cyclopropane-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
NXJ  "Create component"  2019-05-29  RCSB  
NXJ  "Initial release"   2019-07-10  RCSB  
##
