data_A1A34
# 
_chem_comp.id                                    A1A34 
_chem_comp.name                                  "2-methoxy-N-[(4-methylphenyl)methyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        193.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A34 
_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        7HGB 
_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 
A1A34 C4  C1  C 0 1 Y N N N N N 19.388 -15.751 -22.232 1.423  -0.596 0.002  C4  A1A34 1  
A1A34 C5  C2  C 0 1 Y N N N N N 20.006 -16.711 -21.446 2.063  -0.331 1.198  C5  A1A34 2  
A1A34 C6  C3  C 0 1 Y N N N N N 21.354 -16.987 -21.588 3.344  0.189  1.196  C6  A1A34 3  
A1A34 C7  C4  C 0 1 Y N N N N N 22.140 -16.296 -22.510 3.984  0.444  -0.002 C7  A1A34 4  
A1A34 C8  C5  C 0 1 N N N N N N 23.618 -16.586 -22.642 5.380  1.012  -0.004 C8  A1A34 5  
A1A34 C10 C6  C 0 1 Y N N N N N 20.171 -15.049 -23.153 2.065  -0.345 -1.196 C10 A1A34 6  
A1A34 O1  O1  O 0 1 N N N N N N 17.276 -13.484 -23.980 -2.649 -1.489 0.005  O1  A1A34 7  
A1A34 C2  C7  C 0 1 N N N N N N 16.979 -14.647 -24.259 -2.266 -0.338 0.001  C2  A1A34 8  
A1A34 C1  C8  C 0 1 N N N N N N 16.291 -14.911 -25.582 -3.266 0.789  -0.003 C1  A1A34 9  
A1A34 O   O2  O 0 1 N N N N N N 16.274 -16.286 -25.887 -4.590 0.251  -0.001 O   A1A34 10 
A1A34 C   C9  C 0 1 N N N N N N 17.330 -16.668 -26.766 -5.620 1.242  -0.004 C   A1A34 11 
A1A34 N   N1  N 0 1 N N N N N N 17.286 -15.699 -23.501 -0.946 -0.068 0.000  N   A1A34 12 
A1A34 C3  C10 C 0 1 N N N N N N 17.891 -15.568 -22.176 0.027  -1.163 0.004  C3  A1A34 13 
A1A34 C9  C11 C 0 1 Y N N N N N 21.521 -15.322 -23.293 3.344  0.179  -1.198 C9  A1A34 14 
A1A34 H8  H1  H 0 1 N N N N N N 19.427 -17.251 -20.712 1.563  -0.531 2.134  H8  A1A34 15 
A1A34 H9  H2  H 0 1 N N N N N N 21.806 -17.752 -20.974 3.844  0.396  2.131  H9  A1A34 16 
A1A34 H11 H3  H 0 1 N N N N N N 23.772 -17.374 -23.394 6.104  0.197  -0.000 H11 A1A34 17 
A1A34 H10 H4  H 0 1 N N N N N N 24.144 -15.672 -22.955 5.524  1.621  -0.896 H10 A1A34 18 
A1A34 H12 H5  H 0 1 N N N N N N 24.013 -16.923 -21.672 5.523  1.628  0.884  H12 A1A34 19 
A1A34 H14 H6  H 0 1 N N N N N N 19.716 -14.283 -23.764 1.567  -0.556 -2.131 H14 A1A34 20 
A1A34 H3  H7  H 0 1 N N N N N N 16.828 -14.374 -26.378 -3.123 1.405  0.885  H3  A1A34 21 
A1A34 H4  H8  H 0 1 N N N N N N 15.256 -14.544 -25.526 -3.123 1.398  -0.895 H4  A1A34 22 
A1A34 H2  H9  H 0 1 N N N N N N 17.267 -17.747 -26.968 -6.594 0.753  -0.003 H2  A1A34 23 
A1A34 H   H10 H 0 1 N N N N N N 17.240 -16.112 -27.711 -5.526 1.867  0.883  H   A1A34 24 
A1A34 H1  H11 H 0 1 N N N N N N 18.298 -16.439 -26.297 -5.526 1.860  -0.896 H1  A1A34 25 
A1A34 H5  H12 H 0 1 N N N N N N 17.095 -16.615 -23.852 -0.639 0.853  -0.003 H5  A1A34 26 
A1A34 H7  H13 H 0 1 N N N N N N 17.668 -14.567 -21.778 -0.116 -1.779 -0.884 H7  A1A34 27 
A1A34 H6  H14 H 0 1 N N N N N N 17.462 -16.331 -21.510 -0.116 -1.773 0.896  H6  A1A34 28 
A1A34 H13 H15 H 0 1 N N N N N N 22.103 -14.773 -24.019 3.845  0.379  -2.134 H13 A1A34 29 
# 
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 
A1A34 C   O   SING N N 1  
A1A34 O   C1  SING N N 2  
A1A34 C1  C2  SING N N 3  
A1A34 C2  O1  DOUB N N 4  
A1A34 N   C2  SING N N 5  
A1A34 C3  N   SING N N 6  
A1A34 C4  C3  SING N N 7  
A1A34 C4  C5  SING Y N 8  
A1A34 C5  C6  DOUB Y N 9  
A1A34 C6  C7  SING Y N 10 
A1A34 C8  C7  SING N N 11 
A1A34 C7  C9  DOUB Y N 12 
A1A34 C9  C10 SING Y N 13 
A1A34 C10 C4  DOUB Y N 14 
A1A34 C5  H8  SING N N 15 
A1A34 C6  H9  SING N N 16 
A1A34 C8  H11 SING N N 17 
A1A34 C8  H10 SING N N 18 
A1A34 C8  H12 SING N N 19 
A1A34 C10 H14 SING N N 20 
A1A34 C1  H3  SING N N 21 
A1A34 C1  H4  SING N N 22 
A1A34 C   H2  SING N N 23 
A1A34 C   H   SING N N 24 
A1A34 C   H1  SING N N 25 
A1A34 N   H5  SING N N 26 
A1A34 C3  H7  SING N N 27 
A1A34 C3  H6  SING N N 28 
A1A34 C9  H13 SING N N 29 
# 
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 
A1A34 SMILES           ACDLabs              14.52   "COCC(=O)NCc1ccc(C)cc1"                                                              
A1A34 InChI            InChI                1.06    "InChI=1S/C11H15NO2/c1-9-3-5-10(6-4-9)7-12-11(13)8-14-2/h3-6H,7-8H2,1-2H3,(H,12,13)" 
A1A34 InChIKey         InChI                1.06    LZKKUVDCFSJGNG-UHFFFAOYSA-N                                                          
A1A34 SMILES_CANONICAL CACTVS               3.385   "COCC(=O)NCc1ccc(C)cc1"                                                              
A1A34 SMILES           CACTVS               3.385   "COCC(=O)NCc1ccc(C)cc1"                                                              
A1A34 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1)CNC(=O)COC"                                                              
A1A34 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1)CNC(=O)COC"                                                              
# 
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 
A1A34 "SYSTEMATIC NAME" ACDLabs              14.52   "2-methoxy-N-[(4-methylphenyl)methyl]acetamide"     
A1A34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-methoxy-~{N}-[(4-methylphenyl)methyl]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 
A1A34 "Create component" 2024-08-29 RCSB 
A1A34 "Initial release"  2024-11-06 RCSB 
# 
