data_A1H9U
# 
_chem_comp.id                                    A1H9U 
_chem_comp.name                                  "~{N}-(3-azanyl-2-methyl-phenyl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(3-amino-2-methylphenyl)propanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_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                        178.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9U 
_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        9F55 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H9U N1  N1  N 0 1 N N N N N N -1.210 6.212 11.448 0.974  0.641  -0.494 N1  A1H9U 1  
A1H9U C4  C1  C 0 1 Y N N N N N -2.036 6.875 12.393 -0.248 -0.012 -0.303 C4  A1H9U 2  
A1H9U C5  C2  C 0 1 Y N N N N N -3.367 7.128 12.105 -0.312 -1.399 -0.356 C5  A1H9U 3  
A1H9U C6  C3  C 0 1 Y N N N N N -4.167 7.765 13.025 -1.519 -2.044 -0.166 C6  A1H9U 4  
A1H9U C7  C4  C 0 1 Y N N N N N -3.644 8.145 14.238 -2.666 -1.314 0.077  C7  A1H9U 5  
A1H9U C8  C5  C 0 1 Y N N N N N -2.326 7.904 14.532 -2.609 0.074  0.131  C8  A1H9U 6  
A1H9U C10 C6  C 0 1 N N N N N N -0.023 6.994 13.926 -1.330 2.229  0.012  C10 A1H9U 7  
A1H9U C1  C7  C 0 1 N N N N N N -1.707 6.244 7.750  4.551  -0.032 0.405  C1  A1H9U 8  
A1H9U C2  C8  C 0 1 N N N N N N -2.038 5.980 9.186  3.419  0.824  -0.167 C2  A1H9U 9  
A1H9U C3  C9  C 0 1 N N N N N N -1.001 6.518 10.146 2.116  0.077  -0.052 C3  A1H9U 10 
A1H9U C9  C10 C 0 1 Y N N N N N -1.470 7.257 13.614 -1.397 0.725  -0.053 C9  A1H9U 11 
A1H9U N2  N2  N 0 1 N N N N N N -1.835 8.314 15.763 -3.769 0.812  0.375  N2  A1H9U 12 
A1H9U O1  O1  O 0 1 N N N N N N -0.038 7.156 9.764  2.094  -1.032 0.439  O1  A1H9U 13 
A1H9U H6  H1  H 0 1 N N N N N N -0.717 5.412 11.790 1.001  1.497  -0.950 H6  A1H9U 14 
A1H9U H7  H2  H 0 1 N N N N N N -3.779 6.824 11.154 0.583  -1.973 -0.546 H7  A1H9U 15 
A1H9U H8  H3  H 0 1 N N N N N N -5.203 7.966 12.795 -1.566 -3.122 -0.208 H8  A1H9U 16 
A1H9U H9  H4  H 0 1 N N N N N N -4.275 8.636 14.964 -3.608 -1.821 0.224  H9  A1H9U 17 
A1H9U H14 H5  H 0 1 N N N N N N 0.076  6.011 14.410 -1.500 2.643  -0.982 H14 A1H9U 18 
A1H9U H13 H6  H 0 1 N N N N N N 0.561  7.004 12.994 -2.096 2.598  0.695  H13 A1H9U 19 
A1H9U H12 H7  H 0 1 N N N N N N 0.354  7.775 14.603 -0.347 2.534  0.369  H12 A1H9U 20 
A1H9U H2  H8  H 0 1 N N N N N N -2.498 5.829 7.108  4.348  -0.250 1.453  H2  A1H9U 21 
A1H9U H1  H9  H 0 1 N N N N N N -1.633 7.329 7.584  4.617  -0.966 -0.154 H1  A1H9U 22 
A1H9U H3  H10 H 0 1 N N N N N N -0.747 5.769 7.502  5.494  0.508  0.321  H3  A1H9U 23 
A1H9U H4  H11 H 0 1 N N N N N N -3.004 6.453 9.414  3.353  1.758  0.391  H4  A1H9U 24 
A1H9U H5  H12 H 0 1 N N N N N N -2.118 4.893 9.332  3.622  1.041  -1.216 H5  A1H9U 25 
A1H9U H11 H13 H 0 1 N N N N N N -0.867 8.072 15.834 -4.615 0.357  0.508  H11 A1H9U 26 
A1H9U H10 H14 H 0 1 N N N N N N -1.938 9.305 15.850 -3.729 1.781  0.413  H10 A1H9U 27 
# 
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 
A1H9U C1  C2  SING N N 1  
A1H9U C2  C3  SING N N 2  
A1H9U C3  O1  DOUB N N 3  
A1H9U C3  N1  SING N N 4  
A1H9U N1  C4  SING N N 5  
A1H9U C4  C5  DOUB Y N 6  
A1H9U C5  C6  SING Y N 7  
A1H9U C6  C7  DOUB Y N 8  
A1H9U C7  C8  SING Y N 9  
A1H9U C8  N2  SING N N 10 
A1H9U C8  C9  DOUB Y N 11 
A1H9U C9  C10 SING N N 12 
A1H9U C4  C9  SING Y N 13 
A1H9U N1  H6  SING N N 14 
A1H9U C5  H7  SING N N 15 
A1H9U C6  H8  SING N N 16 
A1H9U C7  H9  SING N N 17 
A1H9U C10 H14 SING N N 18 
A1H9U C10 H13 SING N N 19 
A1H9U C10 H12 SING N N 20 
A1H9U C1  H2  SING N N 21 
A1H9U C1  H1  SING N N 22 
A1H9U C1  H3  SING N N 23 
A1H9U C2  H4  SING N N 24 
A1H9U C2  H5  SING N N 25 
A1H9U N2  H11 SING N N 26 
A1H9U N2  H10 SING N N 27 
# 
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 
A1H9U InChI            InChI                1.06  "InChI=1S/C10H14N2O/c1-3-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13)" 
A1H9U InChIKey         InChI                1.06  XFEFCFAFNZDPDF-UHFFFAOYSA-N                                                        
A1H9U SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1cccc(N)c1C"                                                             
A1H9U SMILES           CACTVS               3.385 "CCC(=O)Nc1cccc(N)c1C"                                                             
A1H9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cccc(c1C)N"                                                             
A1H9U SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cccc(c1C)N"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H9U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-(3-azanyl-2-methyl-phenyl)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 
A1H9U "Create component" 2024-04-29 PDBE 
A1H9U "Initial release"  2024-05-08 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H9U 
_pdbx_chem_comp_synonyms.name         "N-(3-amino-2-methylphenyl)propanamide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
