data_20P
# 
_chem_comp.id                                    20P 
_chem_comp.name                                  "(1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-13 
_chem_comp.pdbx_modified_date                    2013-09-20 
_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                        238.284 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     20P 
_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        4LVF 
_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 
20P C1  C1  C 0 1 Y N N 11.431 -9.361  36.844 -5.612 0.132  -0.987 C1  20P 1  
20P C2  C2  C 0 1 Y N N 11.921 -8.731  37.980 -4.889 1.310  -0.985 C2  20P 2  
20P C3  C3  C 0 1 Y N N 11.256 -8.864  39.191 -3.647 1.359  -0.381 C3  20P 3  
20P C4  C4  C 0 1 Y N N 10.114 -9.640  39.282 -3.127 0.229  0.222  C4  20P 4  
20P C5  C5  C 0 1 Y N N 9.619  -10.256 38.146 -3.850 -0.949 0.222  C5  20P 5  
20P C6  C6  C 0 1 Y N N 10.277 -10.120 36.932 -5.092 -0.998 -0.383 C6  20P 6  
20P C7  C7  C 0 1 N N S 9.362  -9.762  40.598 -1.773 0.282  0.881  C7  20P 7  
20P C9  C9  C 0 1 N N N 9.545  -10.935 41.554 -1.339 -0.933 1.703  C9  20P 8  
20P C10 C10 C 0 1 N N S 10.132 -9.568  41.907 -0.690 -0.657 0.345  C10 20P 9  
20P C12 C12 C 0 1 N N N 9.440  -8.699  42.928 0.730  -0.152 0.343  C12 20P 10 
20P O13 O13 O 0 1 N N N 8.257  -8.881  43.168 0.978  0.961  0.755  O13 20P 11 
20P N14 N14 N 0 1 N N N 10.189 -7.741  43.537 1.724  -0.937 -0.118 N14 20P 12 
20P C15 C15 C 0 1 Y N N 9.757  -6.795  44.471 3.023  -0.436 -0.212 C15 20P 13 
20P C16 C16 C 0 1 Y N N 8.546  -6.863  45.163 3.510  0.468  0.731  C16 20P 14 
20P C17 C17 C 0 1 Y N N 8.213  -5.857  46.045 4.800  0.939  0.603  C17 20P 15 
20P N18 N18 N 0 1 Y N N 9.024  -4.835  46.229 5.568  0.546  -0.395 N18 20P 16 
20P C19 C19 C 0 1 Y N N 10.173 -4.722  45.596 5.143  -0.308 -1.307 C19 20P 17 
20P C20 C20 C 0 1 Y N N 10.572 -5.686  44.693 3.868  -0.831 -1.247 C20 20P 18 
20P H1  H1  H 0 1 N N N 11.946 -9.260  35.900 -6.584 0.095  -1.455 H1  20P 19 
20P H2  H2  H 0 1 N N N 12.821 -8.137  37.921 -5.295 2.193  -1.457 H2  20P 20 
20P H3  H3  H 0 1 N N N 11.632 -8.358  40.068 -3.082 2.279  -0.381 H3  20P 21 
20P H4  H4  H 0 1 N N N 8.716  -10.846 38.205 -3.444 -1.832 0.693  H4  20P 22 
20P H5  H5  H 0 1 N N N 9.887  -10.609 36.052 -5.656 -1.919 -0.384 H5  20P 23 
20P H6  H6  H 0 1 N N N 8.352  -9.327  40.593 -1.459 1.265  1.232  H6  20P 24 
20P H7  H7  H 0 1 N N N 8.684  -11.325 42.116 -0.739 -0.750 2.594  H7  20P 25 
20P H8  H8  H 0 1 N N N 10.212 -11.766 41.283 -2.033 -1.771 1.768  H8  20P 26 
20P H9  H9  H 0 1 N N N 11.224 -9.466  41.824 -0.957 -1.313 -0.483 H9  20P 27 
20P H10 H10 H 0 1 N N N 11.157 -7.710  43.289 1.536  -1.851 -0.384 H10 20P 28 
20P H11 H11 H 0 1 N N N 7.876  -7.696  45.009 2.886  0.794  1.550  H11 20P 29 
20P H12 H12 H 0 1 N N N 7.281  -5.907  46.589 5.186  1.640  1.329  H12 20P 30 
20P H13 H13 H 0 1 N N N 10.808 -3.869  45.785 5.804  -0.604 -2.109 H13 20P 31 
20P H14 H14 H 0 1 N N N 11.507 -5.582  44.163 3.529  -1.533 -1.994 H14 20P 32 
# 
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 
20P C1  C6  DOUB Y N 1  
20P C1  C2  SING Y N 2  
20P C6  C5  SING Y N 3  
20P C2  C3  DOUB Y N 4  
20P C5  C4  DOUB Y N 5  
20P C3  C4  SING Y N 6  
20P C4  C7  SING N N 7  
20P C7  C9  SING N N 8  
20P C7  C10 SING N N 9  
20P C9  C10 SING N N 10 
20P C10 C12 SING N N 11 
20P C12 O13 DOUB N N 12 
20P C12 N14 SING N N 13 
20P N14 C15 SING N N 14 
20P C15 C20 DOUB Y N 15 
20P C15 C16 SING Y N 16 
20P C20 C19 SING Y N 17 
20P C16 C17 DOUB Y N 18 
20P C19 N18 DOUB Y N 19 
20P C17 N18 SING Y N 20 
20P C1  H1  SING N N 21 
20P C2  H2  SING N N 22 
20P C3  H3  SING N N 23 
20P C5  H4  SING N N 24 
20P C6  H5  SING N N 25 
20P C7  H6  SING N N 26 
20P C9  H7  SING N N 27 
20P C9  H8  SING N N 28 
20P C10 H9  SING N N 29 
20P N14 H10 SING N N 30 
20P C16 H11 SING N N 31 
20P C17 H12 SING N N 32 
20P C19 H13 SING N N 33 
20P C20 H14 SING N N 34 
# 
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 
20P SMILES           ACDLabs              12.01 "O=C(Nc1ccncc1)C3CC3c2ccccc2"                                                                                            
20P InChI            InChI                1.03  "InChI=1S/C15H14N2O/c18-15(17-12-6-8-16-9-7-12)14-10-13(14)11-4-2-1-3-5-11/h1-9,13-14H,10H2,(H,16,17,18)/t13-,14+/m1/s1" 
20P InChIKey         InChI                1.03  NOMFGVQIYPJHNJ-KGLIPLIRSA-N                                                                                              
20P SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1ccncc1)[C@H]2C[C@@H]2c3ccccc3"                                                                                   
20P SMILES           CACTVS               3.385 "O=C(Nc1ccncc1)[CH]2C[CH]2c3ccccc3"                                                                                      
20P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3ccncc3"                                                                                 
20P SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2CC2C(=O)Nc3ccncc3"                                                                                          
# 
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 
20P "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamide"   
20P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2S)-2-phenyl-N-pyridin-4-yl-cyclopropane-1-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 
20P "Create component" 2013-08-13 RCSB 
20P "Initial release"  2013-09-25 RCSB 
# 
