data_3OP
# 
_chem_comp.id                                    3OP 
_chem_comp.name                                  "3,3'-oxydipyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 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                     2013-11-14 
_chem_comp.pdbx_modified_date                    2013-11-22 
_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                        172.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3OP 
_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        4NJB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
3OP C4  C4  C 0 1 Y N N -24.620 5.367 30.101 -1.185 -0.528 0.007  C4  3OP 1  
3OP C5  C5  C 0 1 Y N N -22.156 5.061 27.884 1.758  -0.301 1.219  C5  3OP 2  
3OP C6  C6  C 0 1 Y N N -25.166 4.722 31.176 -1.110 0.861  0.009  C6  3OP 3  
3OP C7  C7  C 0 1 Y N N -21.607 4.341 26.925 2.978  0.353  1.175  C7  3OP 4  
3OP C8  C8  C 0 1 Y N N -26.519 4.803 31.360 -2.291 1.585  0.003  C8  3OP 5  
3OP C9  C9  C 0 1 Y N N -21.665 3.020 27.042 3.540  0.653  -0.052 C9  3OP 6  
3OP C10 C10 C 0 1 Y N N -27.255 5.521 30.456 -3.497 0.909  -0.006 C10 3OP 7  
3OP N12 N12 N 0 1 Y N N -26.656 6.137 29.405 -3.533 -0.410 -0.007 N12 3OP 8  
3OP C2  C2  C 0 1 Y N N -25.367 6.044 29.252 -2.433 -1.135 -0.001 C2  3OP 9  
3OP O13 O13 O 0 1 N N N -23.306 5.303 29.906 -0.053 -1.280 0.008  O13 3OP 10 
3OP C3  C3  C 0 1 Y N N -22.781 4.512 28.935 1.142  -0.633 0.016  C3  3OP 11 
3OP N11 N11 N 0 1 Y N N -22.301 2.463 28.093 2.931  0.324  -1.174 N11 3OP 12 
3OP C1  C1  C 0 1 Y N N -22.831 3.215 29.019 1.766  -0.293 -1.176 C1  3OP 13 
3OP H1  H1  H 0 1 N N N -22.100 6.138 27.820 1.298  -0.552 2.163  H1  3OP 14 
3OP H2  H2  H 0 1 N N N -24.546 4.164 31.861 -0.153 1.363  0.017  H2  3OP 15 
3OP H3  H3  H 0 1 N N N -21.129 4.808 26.077 3.485  0.627  2.089  H3  3OP 16 
3OP H4  H4  H 0 1 N N N -26.994 4.313 32.197 -2.271 2.665  0.004  H4  3OP 17 
3OP H5  H5  H 0 1 N N N -21.203 2.391 26.295 4.491  1.163  -0.091 H5  3OP 18 
3OP H6  H6  H 0 1 N N N -28.325 5.598 30.581 -4.421 1.467  -0.011 H6  3OP 19 
3OP H7  H7  H 0 1 N N N -24.899 6.533 28.410 -2.503 -2.213 -0.003 H7  3OP 20 
3OP H8  H8  H 0 1 N N N -23.317 2.754 29.866 1.298  -0.547 -2.116 H8  3OP 21 
# 
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 
3OP C7  C9  DOUB Y N 1  
3OP C7  C5  SING Y N 2  
3OP C9  N11 SING Y N 3  
3OP C5  C3  DOUB Y N 4  
3OP N11 C1  DOUB Y N 5  
3OP C3  C1  SING Y N 6  
3OP C3  O13 SING N N 7  
3OP C2  N12 DOUB Y N 8  
3OP C2  C4  SING Y N 9  
3OP N12 C10 SING Y N 10 
3OP O13 C4  SING N N 11 
3OP C4  C6  DOUB Y N 12 
3OP C10 C8  DOUB Y N 13 
3OP C6  C8  SING Y N 14 
3OP C5  H1  SING N N 15 
3OP C6  H2  SING N N 16 
3OP C7  H3  SING N N 17 
3OP C8  H4  SING N N 18 
3OP C9  H5  SING N N 19 
3OP C10 H6  SING N N 20 
3OP C2  H7  SING N N 21 
3OP C1  H8  SING N N 22 
# 
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 
3OP SMILES           ACDLabs              12.01 "O(c1cnccc1)c2cccnc2"                                         
3OP InChI            InChI                1.03  "InChI=1S/C10H8N2O/c1-3-9(7-11-5-1)13-10-4-2-6-12-8-10/h1-8H" 
3OP InChIKey         InChI                1.03  VZUJTDYSGISPLP-UHFFFAOYSA-N                                   
3OP SMILES_CANONICAL CACTVS               3.385 "O(c1cccnc1)c2cccnc2"                                         
3OP SMILES           CACTVS               3.385 "O(c1cccnc1)c2cccnc2"                                         
3OP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)Oc2cccnc2"                                         
3OP SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)Oc2cccnc2"                                         
# 
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 
3OP "SYSTEMATIC NAME" ACDLabs              12.01 "3,3'-oxydipyridine"      
3OP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-pyridin-3-yloxypyridine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3OP "Create component" 2013-11-14 PDBJ 
3OP "Initial release"  2013-11-27 RCSB 
# 
