data_3UP
# 
_chem_comp.id                                    3UP 
_chem_comp.name                                  "2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 N4 O2" 
_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                        358.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3UP 
_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        4RPS 
_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 
3UP C1  C1  C 0 1 Y N N 77.315 -1.459 140.723 -0.720 0.305  -0.186 C1  3UP 1  
3UP C2  C2  C 0 1 Y N N 77.614 -0.162 141.133 -1.947 0.830  0.225  C2  3UP 2  
3UP C3  C3  C 0 1 Y N N 78.376 0.638  140.277 -3.091 0.054  0.083  C3  3UP 3  
3UP N4  N4  N 0 1 Y N N 78.830 0.213  139.088 -3.024 -1.162 -0.433 N4  3UP 4  
3UP C5  C5  C 0 1 Y N N 78.536 -1.040 138.725 -1.883 -1.689 -0.832 C5  3UP 5  
3UP C6  C6  C 0 1 Y N N 77.793 -1.902 139.498 -0.701 -0.984 -0.732 C6  3UP 6  
3UP C7  C7  C 0 1 N N N 76.444 -2.380 141.512 0.527  1.094  -0.055 C7  3UP 7  
3UP N8  N8  N 0 1 N N N 78.792 1.957  140.524 -4.324 0.564  0.489  N8  3UP 8  
3UP N9  N9  N 0 1 N N N 76.091 -1.949 142.743 1.701  0.570  -0.458 N9  3UP 9  
3UP O10 O10 O 0 1 N N N 76.059 -3.445 141.036 0.491  2.214  0.416  O10 3UP 10 
3UP C11 C11 C 0 1 N N N 78.596 2.743  141.608 -5.451 -0.139 0.262  C11 3UP 11 
3UP C12 C12 C 0 1 N N N 78.864 4.213  141.373 -6.793 0.461  0.596  C12 3UP 12 
3UP O13 O13 O 0 1 N N N 78.195 2.329  142.689 -5.386 -1.253 -0.213 O13 3UP 13 
3UP C14 C14 C 0 1 N N N 79.940 4.871  142.187 -8.035 -0.386 0.314  C14 3UP 14 
3UP C15 C15 C 0 1 N N N 78.525 5.170  142.478 -7.716 0.821  -0.570 C15 3UP 15 
3UP C16 C16 C 0 1 Y N N 75.102 -2.508 143.587 2.889  1.275  -0.249 C16 3UP 16 
3UP C17 C17 C 0 1 Y N N 74.621 -3.812 143.506 2.909  2.661  -0.323 C17 3UP 17 
3UP N18 N18 N 0 1 Y N N 73.655 -4.314 144.276 4.028  3.330  -0.127 N18 3UP 18 
3UP C19 C19 C 0 1 Y N N 73.127 -3.497 145.184 5.168  2.725  0.146  C19 3UP 19 
3UP C20 C20 C 0 1 Y N N 73.522 -2.187 145.363 5.240  1.350  0.238  C20 3UP 20 
3UP C21 C21 C 0 1 Y N N 74.529 -1.671 144.554 4.081  0.595  0.044  C21 3UP 21 
3UP C22 C22 C 0 1 Y N N 74.955 -0.253 144.715 4.111  -0.885 0.139  C22 3UP 22 
3UP C23 C23 C 0 1 Y N N 74.514 0.727  143.827 3.172  -1.554 0.923  C23 3UP 23 
3UP C24 C24 C 0 1 Y N N 74.937 2.039  143.955 3.204  -2.931 1.007  C24 3UP 24 
3UP C25 C25 C 0 1 Y N N 75.805 2.391  144.969 4.165  -3.647 0.317  C25 3UP 25 
3UP C26 C26 C 0 1 Y N N 76.252 1.428  145.857 5.100  -2.988 -0.462 C26 3UP 26 
3UP C27 C27 C 0 1 Y N N 75.830 0.117  145.734 5.074  -1.612 -0.559 C27 3UP 27 
3UP H1  H1  H 0 1 N N N 77.267 0.214  142.084 -2.005 1.822  0.648  H1  3UP 28 
3UP H2  H2  H 0 1 N N N 78.902 -1.395 137.773 -1.874 -2.686 -1.248 H2  3UP 29 
3UP H3  H3  H 0 1 N N N 77.585 -2.906 139.157 0.229  -1.424 -1.061 H3  3UP 30 
3UP H4  H4  H 0 1 N N N 79.314 2.381  139.784 -4.370 1.424  0.936  H4  3UP 31 
3UP H5  H5  H 0 1 N N N 76.580 -1.151 143.095 1.722  -0.296 -0.893 H5  3UP 32 
3UP H6  H6  H 0 1 N N N 78.729 4.578  140.344 -6.813 1.108  1.473  H6  3UP 33 
3UP H7  H7  H 0 1 N N N 80.532 4.275  142.897 -7.882 -1.377 -0.113 H7  3UP 34 
3UP H8  H8  H 0 1 N N N 80.580 5.640  141.730 -8.873 -0.297 1.005  H8  3UP 35 
3UP H9  H9  H 0 1 N N N 78.113 6.161  142.238 -8.344 1.705  -0.460 H9  3UP 36 
3UP H10 H10 H 0 1 N N N 78.065 4.797  143.405 -7.353 0.625  -1.578 H10 3UP 37 
3UP H11 H11 H 0 1 N N N 75.062 -4.464 142.766 1.998  3.197  -0.544 H11 3UP 38 
3UP H12 H12 H 0 1 N N N 72.343 -3.882 145.819 6.059  3.316  0.299  H12 3UP 39 
3UP H13 H13 H 0 1 N N N 73.057 -1.572 146.119 6.178  0.865  0.462  H13 3UP 40 
3UP H14 H14 H 0 1 N N N 73.835 0.460  143.031 2.421  -0.996 1.462  H14 3UP 41 
3UP H15 H15 H 0 1 N N N 74.587 2.788  143.260 2.477  -3.451 1.614  H15 3UP 42 
3UP H16 H16 H 0 1 N N N 76.134 3.415  145.069 4.187  -4.725 0.386  H16 3UP 43 
3UP H17 H17 H 0 1 N N N 76.933 1.702  146.649 5.848  -3.552 -0.999 H17 3UP 44 
3UP H18 H18 H 0 1 N N N 76.182 -0.627 146.434 5.801  -1.098 -1.171 H18 3UP 45 
# 
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 
3UP C5  N4  DOUB Y N 1  
3UP C5  C6  SING Y N 2  
3UP N4  C3  SING Y N 3  
3UP C6  C1  DOUB Y N 4  
3UP C3  N8  SING N N 5  
3UP C3  C2  DOUB Y N 6  
3UP N8  C11 SING N N 7  
3UP C1  C2  SING Y N 8  
3UP C1  C7  SING N N 9  
3UP O10 C7  DOUB N N 10 
3UP C12 C11 SING N N 11 
3UP C12 C14 SING N N 12 
3UP C12 C15 SING N N 13 
3UP C7  N9  SING N N 14 
3UP C11 O13 DOUB N N 15 
3UP C14 C15 SING N N 16 
3UP N9  C16 SING N N 17 
3UP C17 C16 DOUB Y N 18 
3UP C17 N18 SING Y N 19 
3UP C16 C21 SING Y N 20 
3UP C23 C24 DOUB Y N 21 
3UP C23 C22 SING Y N 22 
3UP C24 C25 SING Y N 23 
3UP N18 C19 DOUB Y N 24 
3UP C21 C22 SING N N 25 
3UP C21 C20 DOUB Y N 26 
3UP C22 C27 DOUB Y N 27 
3UP C25 C26 DOUB Y N 28 
3UP C19 C20 SING Y N 29 
3UP C27 C26 SING Y N 30 
3UP C2  H1  SING N N 31 
3UP C5  H2  SING N N 32 
3UP C6  H3  SING N N 33 
3UP N8  H4  SING N N 34 
3UP N9  H5  SING N N 35 
3UP C12 H6  SING N N 36 
3UP C14 H7  SING N N 37 
3UP C14 H8  SING N N 38 
3UP C15 H9  SING N N 39 
3UP C15 H10 SING N N 40 
3UP C17 H11 SING N N 41 
3UP C19 H12 SING N N 42 
3UP C20 H13 SING N N 43 
3UP C23 H14 SING N N 44 
3UP C24 H15 SING N N 45 
3UP C25 H16 SING N N 46 
3UP C26 H17 SING N N 47 
3UP C27 H18 SING N N 48 
# 
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 
3UP SMILES           ACDLabs              12.01 "O=C(Nc1nccc(c1)C(=O)Nc3c(c2ccccc2)ccnc3)C4CC4"                                                                                                      
3UP InChI            InChI                1.03  "InChI=1S/C21H18N4O2/c26-20(15-6-7-15)25-19-12-16(8-11-23-19)21(27)24-18-13-22-10-9-17(18)14-4-2-1-3-5-14/h1-5,8-13,15H,6-7H2,(H,24,27)(H,23,25,26)" 
3UP InChIKey         InChI                1.03  LJUDIYPNWBIDNH-UHFFFAOYSA-N                                                                                                                          
3UP SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1cc(ccn1)C(=O)Nc2cnccc2c3ccccc3)C4CC4"                                                                                                        
3UP SMILES           CACTVS               3.385 "O=C(Nc1cc(ccn1)C(=O)Nc2cnccc2c3ccccc3)C4CC4"                                                                                                        
3UP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(c3)NC(=O)C4CC4"                                                                                                      
3UP SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(c3)NC(=O)C4CC4"                                                                                                      
# 
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 
3UP "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide" 
3UP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(cyclopropylcarbonylamino)-N-(4-phenylpyridin-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 
3UP "Create component" 2014-11-05 RCSB 
3UP "Initial release"  2016-02-03 RCSB 
# 
