data_TNI
# 
_chem_comp.id                                    TNI 
_chem_comp.name                                  "5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 Br2 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-27 
_chem_comp.pdbx_modified_date                    2023-06-23 
_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                        405.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TNI 
_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        8DIC 
_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 
TNI C10  C1  C  0 1 Y N N -3.535 5.502  17.686 4.244  -0.180 0.074  C10  TNI 1  
TNI C15  C2  C  0 1 N N N -0.301 3.016  16.846 1.935  3.326  0.217  C15  TNI 2  
TNI C17  C3  C  0 1 Y N N -2.772 0.616  13.943 -2.137 -0.451 0.258  C17  TNI 3  
TNI C02  C4  C  0 1 Y N N -2.234 0.353  11.706 -3.999 -0.105 -1.210 C02  TNI 4  
TNI C03  C5  C  0 1 Y N N -2.844 1.561  11.441 -3.132 0.009  -2.282 C03  TNI 5  
TNI C04  C6  C  0 1 Y N N -3.421 2.333  12.417 -1.770 -0.113 -2.085 C04  TNI 6  
TNI C05  C7  C  0 1 Y N N -3.354 1.809  13.670 -1.272 -0.343 -0.815 C05  TNI 7  
TNI C06  C8  C  0 1 N N N -3.910 2.474  14.866 0.213  -0.475 -0.601 C06  TNI 8  
TNI C08  C9  C  0 1 Y N N -2.656 3.762  16.451 2.109  0.868  -0.110 C08  TNI 9  
TNI C09  C10 C  0 1 Y N N -3.713 4.585  16.717 2.884  -0.288 -0.155 C09  TNI 10 
TNI C12  C11 C  0 1 Y N N -2.363 5.606  18.360 4.795  1.067  0.345  C12  TNI 11 
TNI C14  C12 C  0 1 Y N N -1.483 3.894  17.147 2.734  2.093  0.165  C14  TNI 12 
TNI C18  C13 C  0 1 Y N N -2.185 -0.184 13.044 -3.501 -0.335 0.061  C18  TNI 13 
TNI N13  N1  N  0 1 Y N N -1.369 4.798  18.063 4.046  2.145  0.384  N13  TNI 14 
TNI O07  O1  O  0 1 N N N -2.731 2.796  15.496 0.772  0.811  -0.328 O07  TNI 15 
TNI O16  O2  O  0 1 N N N 0.585  3.075  17.561 2.473  4.387  0.456  O16  TNI 16 
TNI BR11 BR1 BR 0 0 N N N -5.073 6.544  17.981 5.345  -1.717 0.025  BR11 TNI 17 
TNI BR19 BR2 BR 0 0 N N N -1.523 -1.741 14.106 -4.685 -0.490 1.527  BR19 TNI 18 
TNI CL01 CL1 CL 0 0 N N N -1.661 -0.262 10.159 -5.711 0.042  -1.459 CL01 TNI 19 
TNI H1   H1  H  0 1 N Y N -0.291 2.358  15.990 0.870  3.287  0.044  H1   TNI 20 
TNI H2   H2  H  0 1 N N N -2.783 0.283  14.970 -1.748 -0.630 1.249  H2   TNI 21 
TNI H3   H3  H  0 1 N N N -2.868 1.915  10.421 -3.521 0.188  -3.274 H3   TNI 22 
TNI H4   H4  H  0 1 N N N -3.891 3.282  12.207 -1.093 -0.025 -2.922 H4   TNI 23 
TNI H5   H5  H  0 1 N N N -4.497 3.367  14.607 0.401  -1.140 0.242  H5   TNI 24 
TNI H6   H6  H  0 1 N N N -4.527 1.792  15.469 0.674  -0.888 -1.499 H6   TNI 25 
TNI H7   H7  H  0 1 N N N -4.645 4.504  16.177 2.433  -1.247 -0.365 H7   TNI 26 
TNI H8   H8  H  0 1 N N N -2.247 6.348  19.136 5.856  1.151  0.528  H8   TNI 27 
# 
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 
TNI CL01 C02  SING N N 1  
TNI C03  C02  DOUB Y N 2  
TNI C03  C04  SING Y N 3  
TNI C02  C18  SING Y N 4  
TNI C04  C05  DOUB Y N 5  
TNI C18  C17  DOUB Y N 6  
TNI C18  BR19 SING N N 7  
TNI C05  C17  SING Y N 8  
TNI C05  C06  SING N N 9  
TNI C06  O07  SING N N 10 
TNI O07  C08  SING N N 11 
TNI C08  C09  DOUB Y N 12 
TNI C08  C14  SING Y N 13 
TNI C09  C10  SING Y N 14 
TNI C15  C14  SING N N 15 
TNI C15  O16  DOUB N N 16 
TNI C14  N13  DOUB Y N 17 
TNI C10  BR11 SING N N 18 
TNI C10  C12  DOUB Y N 19 
TNI N13  C12  SING Y N 20 
TNI C15  H1   SING N N 21 
TNI C17  H2   SING N N 22 
TNI C03  H3   SING N N 23 
TNI C04  H4   SING N N 24 
TNI C06  H5   SING N N 25 
TNI C06  H6   SING N N 26 
TNI C09  H7   SING N N 27 
TNI C12  H8   SING N N 28 
# 
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 
TNI SMILES           ACDLabs              12.01 "O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(Br)c1"                                                     
TNI InChI            InChI                1.06  "InChI=1S/C13H8Br2ClNO2/c14-9-4-13(12(6-18)17-5-9)19-7-8-1-2-11(16)10(15)3-8/h1-6H,7H2" 
TNI InChIKey         InChI                1.06  OOQAVDHJTTURSY-UHFFFAOYSA-N                                                             
TNI SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(COc2cc(Br)cnc2C=O)cc1Br"                                                       
TNI SMILES           CACTVS               3.385 "Clc1ccc(COc2cc(Br)cnc2C=O)cc1Br"                                                       
TNI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1COc2cc(cnc2C=O)Br)Br)Cl"                                                     
TNI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1COc2cc(cnc2C=O)Br)Br)Cl"                                                     
# 
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 
TNI "SYSTEMATIC NAME" ACDLabs              12.01 "5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde"           
TNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-bromanyl-3-[(3-bromanyl-4-chloranyl-phenyl)methoxy]pyridine-2-carbaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TNI "Create component" 2022-07-27 RCSB 
TNI "Initial release"  2023-06-28 RCSB 
# 
