data_A1H5R
# 
_chem_comp.id                                    A1H5R 
_chem_comp.name                                  "~{N}-(2-ethylphenyl)-~{N},1-dimethyl-imidazo[4,5-c]pyridin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-07 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        266.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5R 
_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        8S85 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1H5R C1  C1  C 0 1 N N N N N N 7.113  56.426 3.778  -0.826 -0.468 -2.503 C1  A1H5R 1  
A1H5R C2  C2  C 0 1 N N N N N N 8.044  55.787 2.735  -2.129 0.228  -2.107 C2  A1H5R 2  
A1H5R C3  C3  C 0 1 Y N N N N N 7.276  54.925 1.746  -2.550 -0.236 -0.736 C3  A1H5R 3  
A1H5R C4  C4  C 0 1 Y N N N N N 6.587  53.820 2.206  -3.450 -1.275 -0.604 C4  A1H5R 4  
A1H5R C5  C5  C 0 1 Y N N N N N 5.885  52.988 1.346  -3.837 -1.701 0.654  C5  A1H5R 5  
A1H5R C6  C6  C 0 1 Y N N N N N 5.865  53.259 -0.016 -3.324 -1.088 1.783  C6  A1H5R 6  
A1H5R C7  C7  C 0 1 Y N N N N N 6.547  54.346 -0.512 -2.423 -0.049 1.658  C7  A1H5R 7  
A1H5R C8  C8  C 0 1 Y N N N N N 7.260  55.185 0.359  -2.028 0.377  0.396  C8  A1H5R 8  
A1H5R C11 C9  C 0 1 Y N N N N N 7.416  57.549 -0.153 0.251  1.164  0.220  C11 A1H5R 9  
A1H5R C12 C10 C 0 1 Y N N N N N 6.153  57.791 0.419  0.690  -0.151 0.199  C12 A1H5R 10 
A1H5R C15 C11 C 0 1 Y N N N N N 7.719  59.796 -0.664 2.414  1.988  0.153  C15 A1H5R 11 
A1H5R C18 C12 C 0 1 Y N N N N N 4.646  61.001 0.605  4.141  -1.113 0.080  C18 A1H5R 12 
A1H5R N9  N1  N 0 1 N N N N N N 7.969  56.278 -0.144 -1.117 1.429  0.266  N9  A1H5R 13 
A1H5R C10 C13 C 0 1 N N N N N N 9.379  56.007 -0.478 -1.598 2.809  0.178  C10 A1H5R 14 
A1H5R C13 C14 C 0 1 Y N N N N N 5.690  59.094 0.428  2.055  -0.398 0.154  C13 A1H5R 15 
A1H5R C14 C15 C 0 1 Y N N N N N 6.472  60.125 -0.122 2.941  0.698  0.130  C14 A1H5R 16 
A1H5R N16 N2  N 0 1 Y N N N N N 8.129  58.549 -0.660 1.112  2.174  0.202  N16 A1H5R 17 
A1H5R N17 N3  N 0 1 Y N N N N N 5.775  61.271 0.021  4.198  0.186  0.082  N17 A1H5R 18 
A1H5R N19 N4  N 0 1 Y N N N N N 4.545  59.678 0.890  2.842  -1.526 0.123  N19 A1H5R 19 
A1H5R C20 C16 C 0 1 N N N N N N 3.430  58.971 1.529  2.372  -2.913 0.135  C20 A1H5R 20 
A1H5R H1  H1  H 0 1 N N N N N N 7.706  57.040 4.472  -0.979 -1.547 -2.516 H1  A1H5R 21 
A1H5R H2  H2  H 0 1 N N N N N N 6.373  57.061 3.269  -0.521 -0.132 -3.494 H2  A1H5R 22 
A1H5R H3  H3  H 0 1 N N N N N N 6.594  55.635 4.339  -0.047 -0.220 -1.781 H3  A1H5R 23 
A1H5R H4  H4  H 0 1 N N N N N N 8.784  55.160 3.254  -1.975 1.307  -2.094 H4  A1H5R 24 
A1H5R H5  H5  H 0 1 N N N N N N 8.563  56.585 2.184  -2.907 -0.019 -2.829 H5  A1H5R 25 
A1H5R H6  H6  H 0 1 N N N N N N 6.595  53.598 3.263  -3.853 -1.755 -1.483 H6  A1H5R 26 
A1H5R H7  H7  H 0 1 N N N N N N 5.355  52.131 1.735  -4.541 -2.513 0.754  H7  A1H5R 27 
A1H5R H8  H8  H 0 1 N N N N N N 5.314  52.616 -0.686 -3.629 -1.423 2.763  H8  A1H5R 28 
A1H5R H9  H9  H 0 1 N N N N N N 6.534  54.554 -1.572 -2.023 0.429  2.540  H9  A1H5R 29 
A1H5R H10 H10 H 0 1 N N N N N N 5.566  56.987 0.837  -0.016 -0.968 0.219  H10 A1H5R 30 
A1H5R H11 H11 H 0 1 N N N N N N 8.345  60.568 -1.086 3.078  2.839  0.141  H11 A1H5R 31 
A1H5R H12 H12 H 0 1 N N N N N N 3.887  61.734 0.834  4.998  -1.770 0.049  H12 A1H5R 32 
A1H5R H13 H13 H 0 1 N N N N N N 9.574  54.927 -0.399 -1.768 3.069  -0.867 H13 A1H5R 33 
A1H5R H14 H14 H 0 1 N N N N N N 9.583  56.342 -1.506 -2.532 2.904  0.732  H14 A1H5R 34 
A1H5R H15 H15 H 0 1 N N N N N N 10.032 56.550 0.221  -0.853 3.482  0.603  H15 A1H5R 35 
A1H5R H16 H16 H 0 1 N N N N N N 2.644  59.692 1.799  2.289  -3.260 1.166  H16 A1H5R 36 
A1H5R H17 H17 H 0 1 N N N N N N 3.020  58.226 0.831  1.396  -2.970 -0.347 H17 A1H5R 37 
A1H5R H18 H18 H 0 1 N N N N N N 3.789  58.464 2.437  3.081  -3.542 -0.403 H18 A1H5R 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 
A1H5R C15 N16 DOUB Y N 1  
A1H5R C15 C14 SING Y N 2  
A1H5R N16 C11 SING Y N 3  
A1H5R C7  C6  DOUB Y N 4  
A1H5R C7  C8  SING Y N 5  
A1H5R C10 N9  SING N N 6  
A1H5R C11 N9  SING N N 7  
A1H5R C11 C12 DOUB Y N 8  
A1H5R N9  C8  SING N N 9  
A1H5R C14 N17 SING Y N 10 
A1H5R C14 C13 DOUB Y N 11 
A1H5R C6  C5  SING Y N 12 
A1H5R N17 C18 DOUB Y N 13 
A1H5R C8  C3  DOUB Y N 14 
A1H5R C12 C13 SING Y N 15 
A1H5R C13 N19 SING Y N 16 
A1H5R C18 N19 SING Y N 17 
A1H5R N19 C20 SING N N 18 
A1H5R C5  C4  DOUB Y N 19 
A1H5R C3  C4  SING Y N 20 
A1H5R C3  C2  SING N N 21 
A1H5R C2  C1  SING N N 22 
A1H5R C1  H1  SING N N 23 
A1H5R C1  H2  SING N N 24 
A1H5R C1  H3  SING N N 25 
A1H5R C2  H4  SING N N 26 
A1H5R C2  H5  SING N N 27 
A1H5R C4  H6  SING N N 28 
A1H5R C5  H7  SING N N 29 
A1H5R C6  H8  SING N N 30 
A1H5R C7  H9  SING N N 31 
A1H5R C12 H10 SING N N 32 
A1H5R C15 H11 SING N N 33 
A1H5R C18 H12 SING N N 34 
A1H5R C10 H13 SING N N 35 
A1H5R C10 H14 SING N N 36 
A1H5R C10 H15 SING N N 37 
A1H5R C20 H16 SING N N 38 
A1H5R C20 H17 SING N N 39 
A1H5R C20 H18 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 
A1H5R InChI            InChI                1.06  "InChI=1S/C16H18N4/c1-4-12-7-5-6-8-14(12)20(3)16-9-15-13(10-17-16)18-11-19(15)2/h5-11H,4H2,1-3H3" 
A1H5R InChIKey         InChI                1.06  LTPPDHRPLXVHMT-UHFFFAOYSA-N                                                                       
A1H5R SMILES_CANONICAL CACTVS               3.385 "CCc1ccccc1N(C)c2cc3n(C)cnc3cn2"                                                                  
A1H5R SMILES           CACTVS               3.385 "CCc1ccccc1N(C)c2cc3n(C)cnc3cn2"                                                                  
A1H5R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccccc1N(C)c2cc3c(cn2)ncn3C"                                                                  
A1H5R SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccccc1N(C)c2cc3c(cn2)ncn3C"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H5R 
_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}-(2-ethylphenyl)-~{N},1-dimethyl-imidazo[4,5-c]pyridin-6-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H5R "Create component" 2024-03-07 PDBE 
A1H5R "Initial release"  2024-11-06 RCSB 
# 
