data_JYX
# 
_chem_comp.id                                    JYX 
_chem_comp.name                                  "3-ethylimidazo[4,5-b]pyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-16 
_chem_comp.pdbx_modified_date                    2022-10-14 
_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                        162.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JYX 
_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        7ZUP 
_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 
JYX C1  C1  C 0 1 N N N 22.736 -41.409 -9.190  -2.375 -1.932 -0.811 C1  JYX 1  
JYX C2  C2  C 0 1 N N N 21.780 -41.539 -10.337 -1.922 -1.323 0.517  C2  JYX 2  
JYX N1  N1  N 0 1 Y N N 20.926 -42.723 -10.207 -0.976 -0.235 0.259  N1  JYX 3  
JYX C3  C3  C 0 1 Y N N 19.602 -42.791 -9.833  -1.289 1.082  0.073  C3  JYX 4  
JYX N2  N2  N 0 1 N N N 18.876 -41.714 -9.526  -2.565 1.604  0.100  N2  JYX 5  
JYX N3  N3  N 0 1 Y N N 19.129 -44.020 -9.840  -0.197 1.774  -0.134 N3  JYX 6  
JYX C4  C4  C 0 1 Y N N 20.208 -44.807 -10.228 0.878  0.945  -0.094 C4  JYX 7  
JYX C5  C5  C 0 1 Y N N 20.328 -46.182 -10.400 2.254  1.140  -0.246 C5  JYX 8  
JYX C6  C6  C 0 1 Y N N 21.581 -46.640 -10.800 3.085  0.039  -0.140 C6  JYX 9  
JYX C7  C7  C 0 1 Y N N 22.630 -45.745 -11.000 2.536  -1.208 0.110  C7  JYX 10 
JYX N4  N4  N 0 1 Y N N 22.525 -44.421 -10.829 1.236  -1.370 0.249  N4  JYX 11 
JYX C8  C8  C 0 1 Y N N 21.321 -44.018 -10.455 0.398  -0.351 0.163  C8  JYX 12 
JYX H1  H1  H 0 1 N N N 23.355 -40.510 -9.328  -3.079 -2.741 -0.619 H1  JYX 13 
JYX H2  H2  H 0 1 N N N 22.171 -41.324 -8.250  -2.860 -1.165 -1.416 H2  JYX 14 
JYX H3  H3  H 0 1 N N N 23.383 -42.297 -9.150  -1.510 -2.323 -1.346 H3  JYX 15 
JYX H4  H4  H 0 1 N N N 22.355 -41.616 -11.272 -2.788 -0.933 1.052  H4  JYX 16 
JYX H5  H5  H 0 1 N N N 21.143 -40.643 -10.372 -1.438 -2.090 1.122  H5  JYX 17 
JYX H6  H6  H 0 1 N N N 17.940 -41.993 -9.309  -3.324 1.022  0.261  H6  JYX 18 
JYX H7  H7  H 0 1 N N N 19.279 -41.255 -8.734  -2.703 2.554  -0.041 H7  JYX 19 
JYX H8  H8  H 0 1 N N N 19.499 -46.854 -10.233 2.658  2.122  -0.440 H8  JYX 20 
JYX H9  H9  H 0 1 N N N 21.741 -47.697 -10.956 4.153  0.151  -0.251 H9  JYX 21 
JYX H10 H10 H 0 1 N N N 23.585 -46.143 -11.311 3.188  -2.066 0.187  H10 JYX 22 
# 
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 
JYX C7 N4  DOUB Y N 1  
JYX C7 C6  SING Y N 2  
JYX N4 C8  SING Y N 3  
JYX C6 C5  DOUB Y N 4  
JYX C8 C4  DOUB Y N 5  
JYX C8 N1  SING Y N 6  
JYX C5 C4  SING Y N 7  
JYX C2 N1  SING N N 8  
JYX C2 C1  SING N N 9  
JYX C4 N3  SING Y N 10 
JYX N1 C3  SING Y N 11 
JYX N3 C3  DOUB Y N 12 
JYX C3 N2  SING N N 13 
JYX C1 H1  SING N N 14 
JYX C1 H2  SING N N 15 
JYX C1 H3  SING N N 16 
JYX C2 H4  SING N N 17 
JYX C2 H5  SING N N 18 
JYX N2 H6  SING N N 19 
JYX N2 H7  SING N N 20 
JYX C5 H8  SING N N 21 
JYX C6 H9  SING N N 22 
JYX C7 H10 SING N N 23 
# 
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 
JYX InChI            InChI                1.06  "InChI=1S/C8H10N4/c1-2-12-7-6(11-8(12)9)4-3-5-10-7/h3-5H,2H2,1H3,(H2,9,11)" 
JYX InChIKey         InChI                1.06  XJMMDEAXMWKQMW-UHFFFAOYSA-N                                                 
JYX SMILES_CANONICAL CACTVS               3.385 "CCn1c(N)nc2cccnc12"                                                        
JYX SMILES           CACTVS               3.385 "CCn1c(N)nc2cccnc12"                                                        
JYX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c2c(cccn2)nc1N"                                                        
JYX SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c2c(cccn2)nc1N"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           JYX 
_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        "3-ethylimidazo[4,5-b]pyridin-2-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 
JYX "Create component"  2022-05-16 PDBE 
JYX "Modify descriptor" 2022-08-22 RCSB 
JYX "Initial release"   2022-10-19 RCSB 
# 
