data_YXU
# 
_chem_comp.id                                    YXU 
_chem_comp.name                                  "5-methoxy-1H-pyrrolo[3,2-b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-22 
_chem_comp.pdbx_modified_date                    2023-07-07 
_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                        148.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YXU 
_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        7G8H 
_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 
YXU C10 C1 C 0 1 Y N N 27.028 -38.652 7.922  0.680  -0.601 -0.001 C10 YXU 1  
YXU C01 C2 C 0 1 N N N 26.503 -38.216 12.056 -3.263 -1.180 -0.001 C01 YXU 2  
YXU O02 O1 O 0 1 N N N 27.304 -39.234 11.519 -2.779 0.164  0.001  O02 YXU 3  
YXU C03 C3 C 0 1 Y N N 27.343 -39.417 10.124 -1.433 0.334  -0.000 C03 YXU 4  
YXU C04 C4 C 0 1 Y N N 27.861 -40.631 9.663  -0.905 1.624  0.001  C04 YXU 5  
YXU C05 C5 C 0 1 Y N N 27.957 -40.845 8.292  0.464  1.801  0.001  C05 YXU 6  
YXU C06 C6 C 0 1 Y N N 27.514 -39.820 7.411  1.278  0.671  -0.001 C06 YXU 7  
YXU N07 N1 N 0 1 Y N N 27.482 -39.745 6.051  2.644  0.483  -0.001 N07 YXU 8  
YXU C08 C7 C 0 1 Y N N 26.992 -38.572 5.671  2.926  -0.854 -0.001 C08 YXU 9  
YXU C09 C8 C 0 1 Y N N 26.694 -37.832 6.809  1.784  -1.563 0.004  C09 YXU 10 
YXU N11 N2 N 0 1 Y N N 26.971 -38.463 9.264  -0.646 -0.724 -0.001 N11 YXU 11 
YXU H1  H1 H 0 1 N N N 26.593 -38.218 13.152 -2.904 -1.695 -0.891 H1  YXU 12 
YXU H2  H2 H 0 1 N N N 26.834 -37.243 11.663 -2.903 -1.697 0.889  H2  YXU 13 
YXU H3  H3 H 0 1 N N N 25.454 -38.388 11.774 -4.353 -1.174 0.000  H3  YXU 14 
YXU H4  H4 H 0 1 N N N 28.182 -41.391 10.360 -1.564 2.480  0.001  H4  YXU 15 
YXU H5  H5 H 0 1 N N N 28.359 -41.769 7.905  0.894  2.792  0.001  H5  YXU 16 
YXU H6  H6 H 0 1 N N N 27.784 -40.468 5.430  3.305  1.193  -0.001 H6  YXU 17 
YXU H7  H7 H 0 1 N N N 26.849 -38.247 4.651  3.919  -1.278 -0.002 H7  YXU 18 
YXU H8  H8 H 0 1 N N N 26.289 -36.831 6.842  1.698  -2.639 0.004  H8  YXU 19 
# 
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 
YXU C08 N07 SING Y N 1  
YXU C08 C09 DOUB Y N 2  
YXU N07 C06 SING Y N 3  
YXU C09 C10 SING Y N 4  
YXU C06 C10 DOUB Y N 5  
YXU C06 C05 SING Y N 6  
YXU C10 N11 SING Y N 7  
YXU C05 C04 DOUB Y N 8  
YXU N11 C03 DOUB Y N 9  
YXU C04 C03 SING Y N 10 
YXU C03 O02 SING N N 11 
YXU O02 C01 SING N N 12 
YXU C01 H1  SING N N 13 
YXU C01 H2  SING N N 14 
YXU C01 H3  SING N N 15 
YXU C04 H4  SING N N 16 
YXU C05 H5  SING N N 17 
YXU N07 H6  SING N N 18 
YXU C08 H7  SING N N 19 
YXU C09 H8  SING N N 20 
# 
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 
YXU SMILES           ACDLabs              12.01 "COc1ccc2[NH]ccc2n1"                                        
YXU InChI            InChI                1.06  "InChI=1S/C8H8N2O/c1-11-8-3-2-6-7(10-8)4-5-9-6/h2-5,9H,1H3" 
YXU InChIKey         InChI                1.06  WTIFEVSWZUSXQL-UHFFFAOYSA-N                                 
YXU SMILES_CANONICAL CACTVS               3.385 "COc1ccc2[nH]ccc2n1"                                        
YXU SMILES           CACTVS               3.385 "COc1ccc2[nH]ccc2n1"                                        
YXU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(n1)cc[nH]2"                                      
YXU SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(n1)cc[nH]2"                                      
# 
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 
YXU "SYSTEMATIC NAME" ACDLabs              12.01 "5-methoxy-1H-pyrrolo[3,2-b]pyridine"    
YXU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-methoxy-1~{H}-pyrrolo[3,2-b]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YXU "Create component" 2023-06-22 RCSB 
YXU "Initial release"  2023-07-12 RCSB 
# 
