data_IJO
# 
_chem_comp.id                                    IJO 
_chem_comp.name                                  4-bromanyl-2-methoxy-pyridine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 Br N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-22 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        188.022 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJO 
_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        7ZAE 
_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 
IJO C4  C1  C  0 1 Y N N -13.824 -5.022 -0.492 0.443  0.246  0.004  C4  IJO 1  
IJO C5  C2  C  0 1 Y N N -12.588 -5.528 -0.891 0.093  1.590  0.002  C5  IJO 2  
IJO C6  C3  C  0 1 Y N N -12.006 -6.520 -0.126 -1.242 1.940  -0.001 C6  IJO 3  
IJO N1  N1  N  0 1 Y N N -12.587 -7.012 0.995  -2.184 1.015  -0.001 N1  IJO 4  
IJO C3  C4  C  0 1 Y N N -14.442 -5.518 0.623  -0.569 -0.700 0.003  C3  IJO 5  
IJO C1  C5  C  0 1 N N N -13.434 -7.545 3.480  -4.230 -0.690 -0.002 C1  IJO 6  
IJO O1  O1  O  0 1 N N N -14.315 -7.001 2.482  -2.891 -1.191 0.001  O1  IJO 7  
IJO C2  C6  C  0 1 Y N N -13.767 -6.522 1.350  -1.891 -0.275 0.001  C2  IJO 8  
IJO BR1 BR1 BR 0 0 N N N -14.677 -3.656 -1.505 2.259  -0.281 -0.001 BR1 IJO 9  
IJO H1  H1  H  0 1 N N N -12.097 -5.153 -1.777 0.857  2.353  0.002  H1  IJO 10 
IJO H2  H2  H  0 1 N N N -11.051 -6.919 -0.433 -1.520 2.984  -0.002 H2  IJO 11 
IJO H3  H3  H  0 1 N N N -15.410 -5.155 0.935  -0.333 -1.754 0.004  H3  IJO 12 
IJO H4  H4  H  0 1 N N N -14.024 -7.894 4.340  -4.391 -0.081 0.887  H4  IJO 13 
IJO H5  H5  H  0 1 N N N -12.874 -8.390 3.053  -4.389 -0.083 -0.893 H5  IJO 14 
IJO H6  H6  H  0 1 N N N -12.729 -6.767 3.810  -4.930 -1.526 -0.002 H6  IJO 15 
# 
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 
IJO BR1 C4 SING N N 1  
IJO C5  C4 DOUB Y N 2  
IJO C5  C6 SING Y N 3  
IJO C4  C3 SING Y N 4  
IJO C6  N1 DOUB Y N 5  
IJO C3  C2 DOUB Y N 6  
IJO N1  C2 SING Y N 7  
IJO C2  O1 SING N N 8  
IJO O1  C1 SING N N 9  
IJO C5  H1 SING N N 10 
IJO C6  H2 SING N N 11 
IJO C3  H3 SING N N 12 
IJO C1  H4 SING N N 13 
IJO C1  H5 SING N N 14 
IJO C1  H6 SING N N 15 
# 
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 
IJO InChI            InChI                1.06  "InChI=1S/C6H6BrNO/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3" 
IJO InChIKey         InChI                1.06  YFTGMMXMLPTTAY-UHFFFAOYSA-N                        
IJO SMILES_CANONICAL CACTVS               3.385 "COc1cc(Br)ccn1"                                   
IJO SMILES           CACTVS               3.385 "COc1cc(Br)ccn1"                                   
IJO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccn1)Br"                                   
IJO SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(ccn1)Br"                                   
# 
_pdbx_chem_comp_identifier.comp_id           IJO 
_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        4-bromanyl-2-methoxy-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 
IJO "Create component"  2022-03-22 PDBE 
IJO "Modify descriptor" 2022-08-22 RCSB 
IJO "Initial release"   2022-11-23 RCSB 
# 
