data_A1AW4
# 
_chem_comp.id                                    A1AW4 
_chem_comp.name                                  "N-(pyridin-4-yl)cyclopropanecarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        162.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AW4 
_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        7HC2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AW4 C1  C1  C 0 1 N N N N N N 9.858  -12.640 -10.436 1.345  0.146  0.221  C1  A1AW4 1  
A1AW4 C2  C2  C 0 1 Y N N N N N 12.205 -12.682 -9.670  -0.987 0.442  -0.123 C2  A1AW4 2  
A1AW4 C3  C3  C 0 1 Y N N N N N 13.021 -13.268 -8.710  -2.055 1.301  0.132  C3  A1AW4 3  
A1AW4 C4  C4  C 0 1 Y N N N N N 14.310 -12.822 -8.589  -3.333 0.786  0.176  C4  A1AW4 4  
A1AW4 C5  C5  C 0 1 Y N N N N N 14.041 -11.299 -10.276 -2.567 -1.346 -0.261 C5  A1AW4 5  
A1AW4 C6  C6  C 0 1 Y N N N N N 12.729 -11.665 -10.457 -1.260 -0.910 -0.322 C6  A1AW4 6  
A1AW4 C7  C7  C 0 1 N N N N N N 8.548  -13.256 -10.141 2.766  0.619  0.046  C7  A1AW4 7  
A1AW4 C8  C8  C 0 1 N N N N N N 7.370  -12.313 -10.117 3.884  -0.310 0.524  C8  A1AW4 8  
A1AW4 C9  C9  C 0 1 N N N N N N 7.559  -13.197 -11.274 3.635  -0.120 -0.974 C9  A1AW4 9  
A1AW4 N1  N1  N 0 1 N N N N N N 10.883 -13.187 -9.736  0.322  0.924  -0.182 N1  A1AW4 10 
A1AW4 N2  N2  N 0 1 Y N N N N N 14.834 -11.849 -9.343  -3.551 -0.501 -0.017 N2  A1AW4 11 
A1AW4 O1  O1  O 0 1 N N N N N N 10.010 -11.730 -11.249 1.124  -0.936 0.721  O1  A1AW4 12 
A1AW4 H3  H1  H 0 1 N N N N N N 12.647 -14.057 -8.074  -1.883 2.355  0.292  H3  A1AW4 13 
A1AW4 H4  H2  H 0 1 N N N N N N 14.940 -13.282 -7.842  -4.167 1.444  0.373  H4  A1AW4 14 
A1AW4 H5  H3  H 0 1 N N N N N N 14.454 -10.532 -10.915 -2.788 -2.392 -0.414 H5  A1AW4 15 
A1AW4 H6  H4  H 0 1 N N N N N N 12.117 -11.171 -11.197 -0.459 -1.607 -0.522 H6  A1AW4 16 
A1AW4 H7  H5  H 0 1 N N N N N N 8.518  -14.132 -9.477  2.921  1.692  0.156  H7  A1AW4 17 
A1AW4 H83 H6  H 0 1 N N N N N N 6.538  -12.493 -9.420  4.775  0.153  0.949  H83 A1AW4 18 
A1AW4 H82 H7  H 0 1 N N N N N N 7.533  -11.230 -10.222 3.592  -1.263 0.965  H82 A1AW4 19 
A1AW4 H92 H8  H 0 1 N N N N N N 7.861  -12.773 -12.243 3.180  -0.947 -1.518 H92 A1AW4 20 
A1AW4 H93 H9  H 0 1 N N N N N N 6.867  -14.036 -11.441 4.362  0.468  -1.534 H93 A1AW4 21 
A1AW4 H1  H10 H 0 1 N N N N N N 10.688 -14.021 -9.220  0.494  1.819  -0.513 H1  A1AW4 22 
# 
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 
A1AW4 O1 C1  DOUB N N 1  
A1AW4 C1 N1  SING N N 2  
A1AW4 C1 C7  SING N N 3  
A1AW4 N1 C2  SING N N 4  
A1AW4 C2 C3  DOUB Y N 5  
A1AW4 C2 C6  SING Y N 6  
A1AW4 C3 C4  SING Y N 7  
A1AW4 C4 N2  DOUB Y N 8  
A1AW4 N2 C5  SING Y N 9  
A1AW4 C5 C6  DOUB Y N 10 
A1AW4 C7 C8  SING N N 11 
A1AW4 C7 C9  SING N N 12 
A1AW4 C8 C9  SING N N 13 
A1AW4 C3 H3  SING N N 14 
A1AW4 C4 H4  SING N N 15 
A1AW4 C5 H5  SING N N 16 
A1AW4 C6 H6  SING N N 17 
A1AW4 C7 H7  SING N N 18 
A1AW4 C8 H83 SING N N 19 
A1AW4 C8 H82 SING N N 20 
A1AW4 C9 H92 SING N N 21 
A1AW4 C9 H93 SING N N 22 
A1AW4 N1 H1  SING N N 23 
# 
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 
A1AW4 SMILES           ACDLabs              12.01 "O=C(Nc1ccncc1)C1CC1"                                                        
A1AW4 InChI            InChI                1.06  "InChI=1S/C9H10N2O/c12-9(7-1-2-7)11-8-3-5-10-6-4-8/h3-7H,1-2H2,(H,10,11,12)" 
A1AW4 InChIKey         InChI                1.06  GDEWBNVTMKLWQJ-UHFFFAOYSA-N                                                  
A1AW4 SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1ccncc1)C2CC2"                                                        
A1AW4 SMILES           CACTVS               3.385 "O=C(Nc1ccncc1)C2CC2"                                                        
A1AW4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1NC(=O)C2CC2"                                                        
A1AW4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1NC(=O)C2CC2"                                                        
# 
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 
A1AW4 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(pyridin-4-yl)cyclopropanecarboxamide"  
A1AW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-pyridin-4-ylcyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AW4 "Create component" 2024-07-10 RCSB 
A1AW4 "Initial release"  2025-03-26 RCSB 
# 
