data_IJU
# 
_chem_comp.id                                    IJU 
_chem_comp.name                                  "4-bromanyl-2-(methoxymethyl)pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 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                        202.049 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJU 
_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        7ZAT 
_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 
IJU C4  C1  C  0 1 Y N N -12.631 -6.029 0.051  -0.523 0.089  -0.003 C4  IJU 1  
IJU C5  C2  C  0 1 Y N N -11.937 -5.176 -0.767 0.765  -0.428 -0.000 C5  IJU 2  
IJU C6  C3  C  0 1 Y N N -12.553 -4.010 -1.205 0.923  -1.806 0.003  C6  IJU 3  
IJU C7  C4  C  0 1 Y N N -13.847 -3.753 -0.792 -0.199 -2.613 0.002  C7  IJU 4  
IJU N1  N1  N  0 1 Y N N -14.543 -4.582 0.012  -1.408 -2.086 -0.001 N1  IJU 5  
IJU C3  C5  C  0 1 Y N N -13.937 -5.722 0.402  -1.597 -0.781 -0.004 C3  IJU 6  
IJU C1  C6  C  0 1 N N N -14.069 -7.711 3.376  -4.238 1.821  0.003  C1  IJU 7  
IJU O1  O1  O  0 1 N N N -14.090 -6.497 2.628  -2.952 1.197  0.001  O1  IJU 8  
IJU C2  C7  C  0 1 N N N -14.696 -6.609 1.350  -3.000 -0.231 -0.002 C2  IJU 9  
IJU BR1 BR1 BR 0 0 N N N -10.160 -5.617 -1.284 2.268  0.720  -0.000 BR1 IJU 10 
IJU H1  H1  H  0 1 N N N -12.165 -6.931 0.419  -0.684 1.157  -0.001 H1  IJU 11 
IJU H2  H2  H  0 1 N N N -12.033 -3.320 -1.853 1.911  -2.243 0.005  H2  IJU 12 
IJU H3  H3  H  0 1 N N N -14.323 -2.844 -1.130 -0.084 -3.687 0.004  H3  IJU 13 
IJU H4  H4  H  0 1 N N N -13.585 -7.535 4.348  -4.115 2.904  0.004  H4  IJU 14 
IJU H5  H5  H  0 1 N N N -15.100 -8.060 3.538  -4.790 1.519  -0.887 H5  IJU 15 
IJU H6  H6  H  0 1 N N N -13.507 -8.475 2.819  -4.788 1.516  0.893  H6  IJU 16 
IJU H7  H7  H  0 1 N N N -15.746 -6.287 1.404  -3.526 -0.576 -0.892 H7  IJU 17 
IJU H8  H8  H  0 1 N N N -14.650 -7.652 1.004  -3.525 -0.579 0.888  H8  IJU 18 
# 
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 
IJU BR1 C5 SING N N 1  
IJU C6  C7 DOUB Y N 2  
IJU C6  C5 SING Y N 3  
IJU C7  N1 SING Y N 4  
IJU C5  C4 DOUB Y N 5  
IJU N1  C3 DOUB Y N 6  
IJU C4  C3 SING Y N 7  
IJU C3  C2 SING N N 8  
IJU C2  O1 SING N N 9  
IJU O1  C1 SING N N 10 
IJU C4  H1 SING N N 11 
IJU C6  H2 SING N N 12 
IJU C7  H3 SING N N 13 
IJU C1  H4 SING N N 14 
IJU C1  H5 SING N N 15 
IJU C1  H6 SING N N 16 
IJU C2  H7 SING N N 17 
IJU C2  H8 SING N N 18 
# 
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 
IJU InChI            InChI                1.06  "InChI=1S/C7H8BrNO/c1-10-5-7-4-6(8)2-3-9-7/h2-4H,5H2,1H3" 
IJU InChIKey         InChI                1.06  ZORPPTKICHKCHP-UHFFFAOYSA-N                               
IJU SMILES_CANONICAL CACTVS               3.385 "COCc1cc(Br)ccn1"                                         
IJU SMILES           CACTVS               3.385 "COCc1cc(Br)ccn1"                                         
IJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCc1cc(ccn1)Br"                                         
IJU SMILES           "OpenEye OEToolkits" 2.0.7 "COCc1cc(ccn1)Br"                                         
# 
_pdbx_chem_comp_identifier.comp_id           IJU 
_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-(methoxymethyl)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 
IJU "Create component"  2022-03-22 PDBE 
IJU "Modify descriptor" 2022-08-22 RCSB 
IJU "Initial release"   2022-11-23 RCSB 
# 
