data_A1AX2
# 
_chem_comp.id                                    A1AX2 
_chem_comp.name                                  "N-(3-ethynylphenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N 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                        159.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AX2 
_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        7H9R 
_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 
A1AX2 C1  C1  C 0 1 N N N N N N 10.577 -14.785 -8.685  3.352  -2.230 0.123  C1  A1AX2 1  
A1AX2 C10 C2  C 0 1 Y N N N N N 13.647 -13.087 -8.876  0.391  -0.332 0.244  C10 A1AX2 2  
A1AX2 C2  C3  C 0 1 N N N N N N 11.410 -14.058 -9.079  2.636  -1.301 0.088  C2  A1AX2 3  
A1AX2 C3  C4  C 0 1 Y N N N N N 12.445 -13.184 -9.572  1.762  -0.167 0.045  C3  A1AX2 4  
A1AX2 C4  C5  C 0 1 Y N N N N N 12.259 -12.417 -10.729 2.278  1.107  -0.196 C4  A1AX2 5  
A1AX2 C5  C6  C 0 1 Y N N N N N 13.264 -11.564 -11.156 1.434  2.198  -0.237 C5  A1AX2 6  
A1AX2 C6  C7  C 0 1 Y N N N N N 14.459 -11.469 -10.459 0.076  2.034  -0.040 C6  A1AX2 7  
A1AX2 C7  C8  C 0 1 Y N N N N N 14.645 -12.217 -9.297  -0.449 0.769  0.196  C7  A1AX2 8  
A1AX2 C8  C9  C 0 1 N N N N N N 16.067 -11.856 -7.259  -2.447 -0.498 -0.060 C8  A1AX2 9  
A1AX2 C9  C10 C 0 1 N N N N N N 14.890 -11.288 -6.520  -3.944 -0.624 0.061  C9  A1AX2 10 
A1AX2 N1  N1  N 0 1 N N N N N N 15.860 -12.167 -8.565  -1.825 0.608  0.395  N1  A1AX2 11 
A1AX2 O1  O1  O 0 1 N N N N N N 17.126 -12.082 -6.686  -1.802 -1.392 -0.567 O1  A1AX2 12 
A1AX2 H1  H1  H 0 1 N N N N N N 9.825  -15.442 -8.329  3.993  -3.061 0.154  H1  A1AX2 13 
A1AX2 H10 H2  H 0 1 N N N N N N 13.805 -13.696 -7.998  -0.014 -1.316 0.431  H10 A1AX2 14 
A1AX2 H4  H3  H 0 1 N N N N N N 11.336 -12.490 -11.286 3.339  1.239  -0.351 H4  A1AX2 15 
A1AX2 H5  H4  H 0 1 N N N N N N 13.115 -10.966 -12.043 1.836  3.183  -0.424 H5  A1AX2 16 
A1AX2 H6  H5  H 0 1 N N N N N N 15.243 -10.818 -10.815 -0.580 2.891  -0.073 H6  A1AX2 17 
A1AX2 H92 H6  H 0 1 N N N N N N 15.158 -11.136 -5.464  -4.263 -1.579 -0.358 H92 A1AX2 18 
A1AX2 H91 H7  H 0 1 N N N N N N 14.606 -10.325 -6.969  -4.229 -0.575 1.112  H91 A1AX2 19 
A1AX2 H93 H8  H 0 1 N N N N N N 14.044 -11.987 -6.586  -4.422 0.190  -0.484 H93 A1AX2 20 
A1AX2 HN1 H9  H 0 1 N N N N N N 16.683 -12.394 -9.086  -2.331 1.292  0.860  HN1 A1AX2 21 
# 
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 
A1AX2 C1  C2  TRIP N N 1  
A1AX2 C2  C3  SING N N 2  
A1AX2 C3  C4  DOUB Y N 3  
A1AX2 C3  C10 SING Y N 4  
A1AX2 C4  C5  SING Y N 5  
A1AX2 C5  C6  DOUB Y N 6  
A1AX2 C6  C7  SING Y N 7  
A1AX2 C7  N1  SING N N 8  
A1AX2 C7  C10 DOUB Y N 9  
A1AX2 N1  C8  SING N N 10 
A1AX2 C8  C9  SING N N 11 
A1AX2 C8  O1  DOUB N N 12 
A1AX2 C1  H1  SING N N 13 
A1AX2 C10 H10 SING N N 14 
A1AX2 C4  H4  SING N N 15 
A1AX2 C5  H5  SING N N 16 
A1AX2 C6  H6  SING N N 17 
A1AX2 C9  H92 SING N N 18 
A1AX2 C9  H91 SING N N 19 
A1AX2 C9  H93 SING N N 20 
A1AX2 N1  HN1 SING N N 21 
# 
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 
A1AX2 SMILES           ACDLabs              12.01 "O=C(C)Nc1cc(ccc1)C#C"                                                 
A1AX2 InChI            InChI                1.06  "InChI=1S/C10H9NO/c1-3-9-5-4-6-10(7-9)11-8(2)12/h1,4-7H,2H3,(H,11,12)" 
A1AX2 InChIKey         InChI                1.06  KPCKMWGCLHYFCN-UHFFFAOYSA-N                                            
A1AX2 SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1cccc(c1)C#C"                                                 
A1AX2 SMILES           CACTVS               3.385 "CC(=O)Nc1cccc(c1)C#C"                                                 
A1AX2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cccc(c1)C#C"                                                 
A1AX2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cccc(c1)C#C"                                                 
# 
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 
A1AX2 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-ethynylphenyl)acetamide"     
A1AX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3-ethynylphenyl)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 
A1AX2 "Create component" 2024-07-11 RCSB 
A1AX2 "Initial release"  2025-03-26 RCSB 
# 
