data_3UO
# 
_chem_comp.id                                    3UO 
_chem_comp.name                                  "2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-05 
_chem_comp.pdbx_modified_date                    2016-01-29 
_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                        312.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3UO 
_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        4RPR 
_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 
3UO C1  C1  C 0 1 Y N N -21.621 -17.395 7.133  -0.193 -0.163 0.093  C1  3UO 1  
3UO C2  C2  C 0 1 Y N N -20.364 -17.748 7.606  -1.354 0.570  -0.160 C2  3UO 2  
3UO C3  C3  C 0 1 Y N N -19.595 -18.628 6.836  -2.588 -0.049 -0.003 C3  3UO 3  
3UO N4  N4  N 0 1 Y N N -20.021 -19.148 5.675  -2.666 -1.313 0.380  N4  3UO 4  
3UO C5  C5  C 0 1 Y N N -21.235 -18.783 5.243  -1.591 -2.036 0.627  C5  3UO 5  
3UO C6  C6  C 0 1 Y N N -22.061 -17.921 5.925  -0.327 -1.499 0.489  C6  3UO 6  
3UO C7  C7  C 0 1 N N N -22.494 -16.448 7.887  1.145  0.454  -0.061 C7  3UO 7  
3UO N8  N8  N 0 1 N N N -18.289 -19.021 7.163  -3.756 0.670  -0.251 N8  3UO 8  
3UO N9  N9  N 0 1 N N N -22.068 -16.112 9.124  2.254  -0.271 0.187  N9  3UO 9  
3UO O10 O10 O 0 1 N N N -23.526 -16.011 7.388  1.243  1.613  -0.411 O10 3UO 10 
3UO C11 C11 C 0 1 N N N -17.528 -18.624 8.203  -4.952 0.050  -0.200 C11 3UO 11 
3UO C12 C12 C 0 1 N N N -16.097 -19.121 8.161  -6.205 0.798  -0.579 C12 3UO 12 
3UO O13 O13 O 0 1 N N N -17.931 -17.894 9.106  -5.020 -1.109 0.150  O13 3UO 13 
3UO C14 C14 C 0 1 N N N -15.020 -18.188 8.656  -7.531 0.040  -0.500 C14 3UO 14 
3UO C15 C15 C 0 1 N N N -15.400 -19.364 9.477  -7.203 1.115  0.537  C15 3UO 15 
3UO C16 C16 C 0 1 Y N N -22.677 -15.168 9.982  3.513  0.342  0.156  C16 3UO 16 
3UO C17 C17 C 0 1 Y N N -23.977 -14.662 9.930  3.638  1.704  0.382  C17 3UO 17 
3UO N18 N18 N 0 1 Y N N -24.482 -13.733 10.745 4.822  2.285  0.353  N18 3UO 18 
3UO C19 C19 C 0 1 Y N N -23.664 -13.257 11.681 5.927  1.606  0.111  C19 3UO 19 
3UO C20 C20 C 0 1 Y N N -22.360 -13.684 11.848 5.888  0.246  -0.124 C20 3UO 20 
3UO C21 C21 C 0 1 Y N N -21.879 -14.666 10.995 4.663  -0.411 -0.098 C21 3UO 21 
3UO O22 O22 O 0 1 N N N -20.683 -15.314 11.150 4.586  -1.749 -0.320 O22 3UO 22 
3UO C23 C23 C 0 1 N N N -20.044 -15.234 12.430 5.812  -2.437 -0.571 C23 3UO 23 
3UO H1  H1  H 0 1 N N N -19.991 -17.355 8.540  -1.293 1.602  -0.472 H1  3UO 24 
3UO H2  H2  H 0 1 N N N -21.585 -19.189 4.305  -1.701 -3.064 0.937  H2  3UO 25 
3UO H3  H3  H 0 1 N N N -23.031 -17.658 5.530  0.547  -2.099 0.693  H3  3UO 26 
3UO H4  H4  H 0 1 N N N -17.867 -19.683 6.543  -3.709 1.616  -0.460 H4  3UO 27 
3UO H5  H5  H 0 1 N N N -21.248 -16.573 9.463  2.180  -1.217 0.388  H5  3UO 28 
3UO H6  H6  H 0 1 N N N -15.831 -19.788 7.328  -6.091 1.532  -1.377 H6  3UO 29 
3UO H7  H7  H 0 1 N N N -14.042 -18.163 8.153  -8.290 0.275  -1.246 H7  3UO 30 
3UO H8  H8  H 0 1 N N N -15.284 -17.175 8.993  -7.498 -1.000 -0.175 H8  3UO 31 
3UO H9  H9  H 0 1 N N N -15.946 -19.220 10.421 -6.953 0.783  1.544  H9  3UO 32 
3UO H10 H10 H 0 1 N N N -14.703 -20.209 9.581  -7.746 2.058  0.473  H10 3UO 33 
3UO H11 H11 H 0 1 N N N -24.630 -15.056 9.165  2.757  2.295  0.583  H11 3UO 34 
3UO H12 H12 H 0 1 N N N -24.040 -12.495 12.347 6.876  2.122  0.097  H12 3UO 35 
3UO H13 H13 H 0 1 N N N -21.733 -13.265 12.621 6.798  -0.301 -0.320 H13 3UO 36 
3UO H14 H14 H 0 1 N N N -19.100 -15.798 12.405 6.287  -2.021 -1.459 H14 3UO 37 
3UO H15 H15 H 0 1 N N N -19.836 -14.181 12.670 6.477  -2.320 0.285  H15 3UO 38 
3UO H16 H16 H 0 1 N N N -20.706 -15.661 13.198 5.609  -3.496 -0.731 H16 3UO 39 
# 
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 
3UO C5  N4  DOUB Y N 1  
3UO C5  C6  SING Y N 2  
3UO N4  C3  SING Y N 3  
3UO C6  C1  DOUB Y N 4  
3UO C3  N8  SING N N 5  
3UO C3  C2  DOUB Y N 6  
3UO C1  C2  SING Y N 7  
3UO C1  C7  SING N N 8  
3UO N8  C11 SING N N 9  
3UO O10 C7  DOUB N N 10 
3UO C7  N9  SING N N 11 
3UO C12 C11 SING N N 12 
3UO C12 C14 SING N N 13 
3UO C12 C15 SING N N 14 
3UO C11 O13 DOUB N N 15 
3UO C14 C15 SING N N 16 
3UO N9  C16 SING N N 17 
3UO C17 C16 DOUB Y N 18 
3UO C17 N18 SING Y N 19 
3UO C16 C21 SING Y N 20 
3UO N18 C19 DOUB Y N 21 
3UO C21 O22 SING N N 22 
3UO C21 C20 DOUB Y N 23 
3UO O22 C23 SING N N 24 
3UO C19 C20 SING Y N 25 
3UO C2  H1  SING N N 26 
3UO C5  H2  SING N N 27 
3UO C6  H3  SING N N 28 
3UO N8  H4  SING N N 29 
3UO N9  H5  SING N N 30 
3UO C12 H6  SING N N 31 
3UO C14 H7  SING N N 32 
3UO C14 H8  SING N N 33 
3UO C15 H9  SING N N 34 
3UO C15 H10 SING N N 35 
3UO C17 H11 SING N N 36 
3UO C19 H12 SING N N 37 
3UO C20 H13 SING N N 38 
3UO C23 H14 SING N N 39 
3UO C23 H15 SING N N 40 
3UO C23 H16 SING N N 41 
# 
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 
3UO SMILES           ACDLabs              12.01 "O=C(Nc1nccc(c1)C(=O)Nc2c(OC)ccnc2)C3CC3"                                                                                          
3UO InChI            InChI                1.03  "InChI=1S/C16H16N4O3/c1-23-13-5-6-17-9-12(13)19-16(22)11-4-7-18-14(8-11)20-15(21)10-2-3-10/h4-10H,2-3H2,1H3,(H,19,22)(H,18,20,21)" 
3UO InChIKey         InChI                1.03  NZMAVPMPPORZNT-UHFFFAOYSA-N                                                                                                        
3UO SMILES_CANONICAL CACTVS               3.385 "COc1ccncc1NC(=O)c2ccnc(NC(=O)C3CC3)c2"                                                                                            
3UO SMILES           CACTVS               3.385 "COc1ccncc1NC(=O)c2ccnc(NC(=O)C3CC3)c2"                                                                                            
3UO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccncc1NC(=O)c2ccnc(c2)NC(=O)C3CC3"                                                                                            
3UO SMILES           "OpenEye OEToolkits" 1.7.6 "COc1ccncc1NC(=O)c2ccnc(c2)NC(=O)C3CC3"                                                                                            
# 
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 
3UO "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide" 
3UO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(cyclopropylcarbonylamino)-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3UO "Create component" 2014-11-05 RCSB 
3UO "Initial release"  2016-02-03 RCSB 
# 
