data_A1AYX
# 
_chem_comp.id                                    A1AYX 
_chem_comp.name                                  "N-(3-chlorophenyl)-2-cyanoacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_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                        194.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYX 
_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        7HBD 
_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 
A1AYX C1  C1  C  0 1 Y N N N N N 9.180  -13.274 -10.126 -2.599 0.012  -0.039 C1  A1AYX 1  
A1AYX C2  C2  C  0 1 Y N N N N N 9.351  -14.162 -9.090  -2.563 -1.370 0.016  C2  A1AYX 2  
A1AYX C3  C3  C  0 1 Y N N N N N 10.630 -14.420 -8.648  -1.366 -2.025 0.244  C3  A1AYX 3  
A1AYX C4  C4  C  0 1 Y N N N N N 11.718 -13.797 -9.231  -0.203 -1.301 0.418  C4  A1AYX 4  
A1AYX C5  C5  C  0 1 Y N N N N N 11.529 -12.901 -10.271 -0.235 0.087  0.363  C5  A1AYX 5  
A1AYX C6  C6  C  0 1 N N N N N N 13.770 -11.817 -10.258 2.118  0.326  0.108  C6  A1AYX 6  
A1AYX C7  C7  C  0 1 N N N N N N 14.910 -11.457 -11.196 3.400  1.061  0.403  C7  A1AYX 7  
A1AYX C8  C8  C  0 1 N N N N N N 14.523 -10.395 -12.102 4.535  0.318  -0.170 C8  A1AYX 8  
A1AYX C9  C9  C  0 1 Y N N N N N 10.247 -12.634 -10.731 -1.437 0.742  0.134  C9  A1AYX 9  
A1AYX N1  N1  N  0 1 N N N N N N 12.657 -12.285 -10.862 0.942  0.823  0.539  N1  A1AYX 10 
A1AYX N2  N2  N  0 1 N N N N N N 14.217 -9.548  -12.796 5.410  -0.255 -0.612 N2  A1AYX 11 
A1AYX O1  O1  O  0 1 N N N N N N 13.896 -11.753 -9.042  2.145  -0.714 -0.516 O1  A1AYX 12 
A1AYX CL1 CL1 CL 0 0 N N N N N N 7.570  -12.940 -10.700 -4.102 0.830  -0.332 CL1 A1AYX 13 
A1AYX H2  H1  H  0 1 N N N N N N 8.501  -14.647 -8.633  -3.471 -1.939 -0.119 H2  A1AYX 14 
A1AYX H3  H2  H  0 1 N N N N N N 10.785 -15.117 -7.837  -1.341 -3.104 0.286  H3  A1AYX 15 
A1AYX H4  H3  H  0 1 N N N N N N 12.716 -14.009 -8.876  0.731  -1.813 0.596  H4  A1AYX 16 
A1AYX H73 H4  H  0 1 N N N N N N 15.774 -11.125 -10.601 3.358  2.057  -0.038 H73 A1AYX 17 
A1AYX H72 H5  H  0 1 N N N N N N 15.188 -12.346 -11.782 3.530  1.147  1.482  H72 A1AYX 18 
A1AYX H9  H6  H  0 1 N N N N N N 10.086 -11.941 -11.544 -1.465 1.821  0.091  H9  A1AYX 19 
A1AYX H1  H7  H  0 1 N N N N N N 12.626 -12.183 -11.856 0.911  1.691  0.971  H1  A1AYX 20 
# 
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 
A1AYX CL1 C1  SING N N 1  
A1AYX C1  C2  DOUB Y N 2  
A1AYX C1  C9  SING Y N 3  
A1AYX C2  C3  SING Y N 4  
A1AYX C3  C4  DOUB Y N 5  
A1AYX C4  C5  SING Y N 6  
A1AYX C5  N1  SING N N 7  
A1AYX C5  C9  DOUB Y N 8  
A1AYX N1  C6  SING N N 9  
A1AYX C6  O1  DOUB N N 10 
A1AYX C6  C7  SING N N 11 
A1AYX C7  C8  SING N N 12 
A1AYX C8  N2  TRIP N N 13 
A1AYX C2  H2  SING N N 14 
A1AYX C3  H3  SING N N 15 
A1AYX C4  H4  SING N N 16 
A1AYX C7  H73 SING N N 17 
A1AYX C7  H72 SING N N 18 
A1AYX C9  H9  SING N N 19 
A1AYX N1  H1  SING N N 20 
# 
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 
A1AYX SMILES           ACDLabs              12.01 "Clc1cc(NC(=O)CC#N)ccc1"                                                    
A1AYX InChI            InChI                1.06  "InChI=1S/C9H7ClN2O/c10-7-2-1-3-8(6-7)12-9(13)4-5-11/h1-3,6H,4H2,(H,12,13)" 
A1AYX InChIKey         InChI                1.06  JHGKLDZJAHYJIP-UHFFFAOYSA-N                                                 
A1AYX SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(NC(=O)CC#N)c1"                                                    
A1AYX SMILES           CACTVS               3.385 "Clc1cccc(NC(=O)CC#N)c1"                                                    
A1AYX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)NC(=O)CC#N"                                                  
A1AYX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)NC(=O)CC#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 
A1AYX "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-chlorophenyl)-2-cyanoacetamide"      
A1AYX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3-chlorophenyl)-2-cyano-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYX "Create component" 2024-07-11 RCSB 
A1AYX "Initial release"  2025-03-26 RCSB 
# 
