data_KJI
# 
_chem_comp.id                                    KJI 
_chem_comp.name                                  "N-(4-methylpyridin-3-yl)-N~2~-(quinolin-4-yl)glycinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-14 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        292.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KJI 
_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        7GAX 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
KJI N1  N1  N 0 1 N N N N N N 8.178  -0.337 20.909 2.608  0.859  0.103  N1  KJI 1  
KJI N3  N2  N 0 1 Y N N N N N 10.176 -5.135 25.229 -4.869 1.609  0.221  N3  KJI 2  
KJI C4  C1  C 0 1 Y N N N N N 7.858  0.090  18.501 3.799  -1.201 0.547  C4  KJI 3  
KJI C5  C2  C 0 1 Y N N N N N 7.360  -0.016 19.802 3.796  0.119  0.116  C5  KJI 4  
KJI C6  C3  C 0 1 N N N N N N 9.503  -0.148 21.064 1.421  0.227  0.014  C6  KJI 5  
KJI C7  C4  C 0 1 N N N N N N 10.215 -1.180 21.919 0.139  1.011  0.128  C7  KJI 6  
KJI C8  C5  C 0 1 Y N N N N N 9.681  -2.768 23.764 -2.295 0.597  0.073  C8  KJI 7  
KJI C10 C6  C 0 1 Y N N N N N 10.972 -4.718 24.260 -3.838 2.415  0.334  C10 KJI 8  
KJI C13 C7  C 0 1 Y N N N N N 7.073  -4.078 26.819 -5.641 -1.891 -0.274 C13 KJI 9  
KJI C15 C8  C 0 1 Y N N N N N 7.604  -2.462 25.139 -3.258 -1.640 -0.243 C15 KJI 10 
KJI O   O1  O 0 1 N N N N N N 10.103 0.829  20.626 1.385  -0.974 -0.157 O   KJI 11 
KJI N   N3  N 0 1 Y N N N N N 7.171  0.606  17.475 4.917  -1.899 0.565  N   KJI 12 
KJI C3  C9  C 0 1 Y N N N N N 5.938  1.048  17.731 6.066  -1.381 0.179  C3  KJI 13 
KJI C2  C10 C 0 1 Y N N N N N 5.353  0.995  18.980 6.143  -0.073 -0.262 C2  KJI 14 
KJI C1  C11 C 0 1 Y N N N N N 6.058  0.452  20.050 4.992  0.696  -0.303 C1  KJI 15 
KJI C   C12 C 0 1 N N N N N N 5.459  0.443  21.433 5.036  2.125  -0.779 C   KJI 16 
KJI N2  N4  N 0 1 N N N N N N 9.440  -1.617 23.065 -1.002 0.101  0.001  N2  KJI 17 
KJI C16 C13 C 0 1 Y N N N N N 8.784  -3.172 24.802 -3.414 -0.261 -0.047 C16 KJI 18 
KJI C14 C14 C 0 1 Y N N N N N 6.776  -2.914 26.123 -4.361 -2.434 -0.353 C14 KJI 19 
KJI C12 C15 C 0 1 Y N N N N N 8.201  -4.794 26.532 -5.827 -0.556 -0.085 C12 KJI 20 
KJI C11 C16 C 0 1 Y N N N N N 9.080  -4.363 25.512 -4.714 0.293  0.034  C11 KJI 21 
KJI C9  C17 C 0 1 Y N N N N N 10.777 -3.567 23.515 -2.532 1.949  0.266  C9  KJI 22 
KJI H1  H1  H 0 1 N N N N N N 7.709  -0.763 21.683 2.639  1.827  0.161  H1  KJI 23 
KJI H2  H2  H 0 1 N N N N N N 8.860  -0.267 18.312 2.877  -1.658 0.874  H2  KJI 24 
KJI H3  H3  H 0 1 N N N N N N 10.436 -2.057 21.293 0.102  1.507  1.098  H3  KJI 25 
KJI H4  H4  H 0 1 N N N N N N 11.156 -0.742 22.282 0.099  1.758  -0.664 H4  KJI 26 
KJI H5  H5  H 0 1 N N N N N N 11.839 -5.320 24.032 -4.012 3.470  0.485  H5  KJI 27 
KJI H6  H6  H 0 1 N N N N N N 6.405  -4.421 27.596 -6.499 -2.540 -0.365 H6  KJI 28 
KJI H7  H7  H 0 1 N N N N N N 7.358  -1.553 24.610 -2.270 -2.071 -0.306 H7  KJI 29 
KJI H8  H8  H 0 1 N N N N N N 5.367  1.470  16.917 6.960  -1.987 0.209  H8  KJI 30 
KJI H9  H9  H 0 1 N N N N N N 4.352  1.373  19.126 7.090  0.343  -0.576 H9  KJI 31 
KJI H10 H10 H 0 1 N N N N N N 4.912  -0.499 21.590 5.231  2.784  0.068  H10 KJI 32 
KJI H11 H11 H 0 1 N N N N N N 6.261  0.530  22.180 5.828  2.239  -1.518 H11 KJI 33 
KJI H12 H12 H 0 1 N N N N N N 4.766  1.291  21.538 4.078  2.387  -1.229 H12 KJI 34 
KJI H13 H13 H 0 1 N N N N N N 9.506  -0.876 23.734 -0.854 -0.848 -0.135 H13 KJI 35 
KJI H14 H14 H 0 1 N N N N N N 5.880  -2.361 26.364 -4.240 -3.496 -0.503 H14 KJI 36 
KJI H15 H15 H 0 1 N N N N N N 8.422  -5.694 27.087 -6.826 -0.151 -0.027 H15 KJI 37 
KJI H16 H16 H 0 1 N N N N N N 11.481 -3.296 22.742 -1.705 2.637  0.363  H16 KJI 38 
# 
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 
KJI N   C3  DOUB Y N 1  
KJI N   C4  SING Y N 2  
KJI C3  C2  SING Y N 3  
KJI C4  C5  DOUB Y N 4  
KJI C2  C1  DOUB Y N 5  
KJI C5  C1  SING Y N 6  
KJI C5  N1  SING N N 7  
KJI C1  C   SING N N 8  
KJI O   C6  DOUB N N 9  
KJI N1  C6  SING N N 10 
KJI C6  C7  SING N N 11 
KJI C7  N2  SING N N 12 
KJI N2  C8  SING N N 13 
KJI C9  C8  DOUB Y N 14 
KJI C9  C10 SING Y N 15 
KJI C8  C16 SING Y N 16 
KJI C10 N3  DOUB Y N 17 
KJI C16 C15 DOUB Y N 18 
KJI C16 C11 SING Y N 19 
KJI C15 C14 SING Y N 20 
KJI N3  C11 SING Y N 21 
KJI C11 C12 DOUB Y N 22 
KJI C14 C13 DOUB Y N 23 
KJI C12 C13 SING Y N 24 
KJI N1  H1  SING N N 25 
KJI C4  H2  SING N N 26 
KJI C7  H3  SING N N 27 
KJI C7  H4  SING N N 28 
KJI C10 H5  SING N N 29 
KJI C13 H6  SING N N 30 
KJI C15 H7  SING N N 31 
KJI C3  H8  SING N N 32 
KJI C2  H9  SING N N 33 
KJI C   H10 SING N N 34 
KJI C   H11 SING N N 35 
KJI C   H12 SING N N 36 
KJI N2  H13 SING N N 37 
KJI C14 H14 SING N N 38 
KJI C12 H15 SING N N 39 
KJI C9  H16 SING N N 40 
# 
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 
KJI SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C)CNc1ccnc2ccccc21"                                                                                          
KJI InChI            InChI                1.06  "InChI=1S/C17H16N4O/c1-12-6-8-18-10-16(12)21-17(22)11-20-15-7-9-19-14-5-3-2-4-13(14)15/h2-10H,11H2,1H3,(H,19,20)(H,21,22)" 
KJI InChIKey         InChI                1.06  OZRCAPIRQWCXDS-UHFFFAOYSA-N                                                                                                
KJI SMILES_CANONICAL CACTVS               3.385 "Cc1ccncc1NC(=O)CNc2ccnc3ccccc23"                                                                                          
KJI SMILES           CACTVS               3.385 "Cc1ccncc1NC(=O)CNc2ccnc3ccccc23"                                                                                          
KJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)CNc2ccnc3c2cccc3"                                                                                          
KJI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)CNc2ccnc3c2cccc3"                                                                                          
# 
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 
KJI "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-methylpyridin-3-yl)-N~2~-(quinolin-4-yl)glycinamide"     
KJI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-methylpyridin-3-yl)-2-(quinolin-4-ylamino)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KJI "Create component" 2023-08-14 RCSB 
KJI "Initial release"  2023-11-08 RCSB 
# 
