data_A1AJ7
# 
_chem_comp.id                                    A1AJ7 
_chem_comp.name                                  "(2S)-2-(2-cyanophenoxy)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        190.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJ7 
_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        7H2K 
_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.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 
A1AJ7 N1 N1  N 0 1 N N N N N N -5.613  7.795 -16.516 3.980  -0.466 0.576  N1 A1AJ7 1  
A1AJ7 C4 C1  C 0 1 Y N N N N N -9.286  4.769 -16.438 -2.164 -2.134 0.295  C4 A1AJ7 2  
A1AJ7 C5 C2  C 0 1 Y N N N N N -9.950  4.448 -17.602 -3.280 -1.313 0.323  C5 A1AJ7 3  
A1AJ7 C6 C3  C 0 1 Y N N N N N -9.281  4.455 -18.810 -3.143 0.051  0.177  C6 A1AJ7 4  
A1AJ7 C7 C4  C 0 1 Y N N N N N -7.924  4.776 -18.857 -1.875 0.609  0.002  C7 A1AJ7 5  
A1AJ7 C8 C5  C 0 1 N N N N N N -7.198  4.712 -20.099 -1.725 2.025  -0.149 C8 A1AJ7 6  
A1AJ7 O1 O1  O 0 1 N N N N N N -4.078  6.893 -15.133 2.785  1.394  0.397  O1 A1AJ7 7  
A1AJ7 C9 C6  C 0 1 N N N N N N -4.887  6.785 -16.059 2.829  0.185  0.313  C9 A1AJ7 8  
A1AJ7 C1 C7  C 0 1 N N S N N N -5.056  5.428 -16.741 1.599  -0.588 -0.085 C1 A1AJ7 9  
A1AJ7 C  C8  C 0 1 N N N N N N -3.736  4.965 -17.317 1.839  -1.271 -1.433 C  A1AJ7 10 
A1AJ7 O  O2  O 0 1 N N N N N N -5.960  5.544 -17.841 0.489  0.305  -0.195 O  A1AJ7 11 
A1AJ7 C2 C9  C 0 1 Y N N N N N -7.261  5.134 -17.675 -0.748 -0.226 -0.025 C2 A1AJ7 12 
A1AJ7 N  N2  N 0 1 N N N N N N -6.656  4.652 -21.104 -1.607 3.148  -0.269 N  A1AJ7 13 
A1AJ7 C3 C10 C 0 1 Y N N N N N -7.947  5.121 -16.468 -0.904 -1.594 0.128  C3 A1AJ7 14 
A1AJ7 H9 H1  H 0 1 N N N N N N -5.520  8.703 -16.107 4.772  0.032  0.832  H9 A1AJ7 15 
A1AJ7 H8 H2  H 0 1 N N N N N N -6.254  7.649 -17.270 4.015  -1.434 0.512  H8 A1AJ7 16 
A1AJ7 H5 H3  H 0 1 N N N N N N -9.813  4.746 -15.496 -2.280 -3.201 0.410  H5 A1AJ7 17 
A1AJ7 H6 H4  H 0 1 N N N N N N -10.998 4.190 -17.569 -4.261 -1.744 0.458  H6 A1AJ7 18 
A1AJ7 H7 H5  H 0 1 N N N N N N -9.809  4.212 -19.720 -4.016 0.687  0.198  H7 A1AJ7 19 
A1AJ7 H3 H6  H 0 1 N N N N N N -5.420  4.692 -16.009 1.384  -1.343 0.672  H3 A1AJ7 20 
A1AJ7 H2 H7  H 0 1 N N N N N N -2.999  4.859 -16.507 0.950  -1.831 -1.720 H2 A1AJ7 21 
A1AJ7 H1 H8  H 0 1 N N N N N N -3.874  3.995 -17.816 2.054  -0.516 -2.189 H1 A1AJ7 22 
A1AJ7 H  H9  H 0 1 N N N N N N -3.375  5.705 -18.047 2.686  -1.953 -1.349 H  A1AJ7 23 
A1AJ7 H4 H10 H 0 1 N N N N N N -7.437  5.385 -15.553 -0.039 -2.241 0.108  H4 A1AJ7 24 
# 
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 
A1AJ7 C  C1 SING N N 1  
A1AJ7 O  C1 SING N N 2  
A1AJ7 C2 O  SING N N 3  
A1AJ7 C2 C3 DOUB Y N 4  
A1AJ7 C3 C4 SING Y N 5  
A1AJ7 C4 C5 DOUB Y N 6  
A1AJ7 C5 C6 SING Y N 7  
A1AJ7 C6 C7 DOUB Y N 8  
A1AJ7 C7 C2 SING Y N 9  
A1AJ7 C8 C7 SING N N 10 
A1AJ7 N  C8 TRIP N N 11 
A1AJ7 C1 C9 SING N N 12 
A1AJ7 C9 O1 DOUB N N 13 
A1AJ7 N1 C9 SING N N 14 
A1AJ7 N1 H9 SING N N 15 
A1AJ7 N1 H8 SING N N 16 
A1AJ7 C4 H5 SING N N 17 
A1AJ7 C5 H6 SING N N 18 
A1AJ7 C6 H7 SING N N 19 
A1AJ7 C1 H3 SING N N 20 
A1AJ7 C  H2 SING N N 21 
A1AJ7 C  H1 SING N N 22 
A1AJ7 C  H  SING N N 23 
A1AJ7 C3 H4 SING N N 24 
# 
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 
A1AJ7 SMILES           ACDLabs              12.01 "CC(Oc1ccccc1C#N)C(N)=O"                                                                   
A1AJ7 InChI            InChI                1.06  "InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-5-3-2-4-8(9)6-11/h2-5,7H,1H3,(H2,12,13)/t7-/m0/s1" 
A1AJ7 InChIKey         InChI                1.06  DQKFGAITHBWHRW-ZETCQYMHSA-N                                                                
A1AJ7 SMILES_CANONICAL CACTVS               3.385 "C[C@H](Oc1ccccc1C#N)C(N)=O"                                                               
A1AJ7 SMILES           CACTVS               3.385 "C[CH](Oc1ccccc1C#N)C(N)=O"                                                                
A1AJ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N)Oc1ccccc1C#N"                                                              
A1AJ7 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)N)Oc1ccccc1C#N"                                                                   
# 
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 
A1AJ7 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-(2-cyanophenoxy)propanamide"    
A1AJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(2-cyanophenoxy)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJ7 "Create component" 2024-04-03 RCSB 
A1AJ7 "Initial release"  2024-05-08 RCSB 
# 
