data_A1AQB
# 
_chem_comp.id                                    A1AQB 
_chem_comp.name                                  "(2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        189.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQB 
_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        7H7Q 
_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 
A1AQB N1  N1  N 0 1 N N N N N N 35.189 39.589 10.039 -0.802 -0.136 0.004  N1  A1AQB 1  
A1AQB C4  C1  C 0 1 Y N N N N N 36.187 39.889 11.019 0.596  -0.218 0.002  C4  A1AQB 2  
A1AQB C5  C2  C 0 1 Y N N N N N 36.622 38.903 11.902 1.220  -1.459 -0.002 C5  A1AQB 3  
A1AQB C6  C3  C 0 1 Y N N N N N 37.579 39.212 12.852 2.599  -1.541 -0.004 C6  A1AQB 4  
A1AQB C7  C4  C 0 1 Y N N N N N 38.095 40.496 12.936 3.362  -0.389 -0.003 C7  A1AQB 5  
A1AQB C8  C5  C 0 1 Y N N N N N 37.670 41.491 12.053 2.744  0.856  0.001  C8  A1AQB 6  
A1AQB N   N2  N 0 1 N N N N N N 34.283 40.572 9.677  -1.520 1.056  0.002  N   A1AQB 7  
A1AQB C   C6  C 0 1 N N N N N N 32.471 40.908 8.107  -3.837 1.957  -0.004 C   A1AQB 8  
A1AQB O   O1  O 0 1 N N N N N N 35.655 37.401 9.438  -1.321 -2.376 0.001  O   A1AQB 9  
A1AQB C1  C7  C 0 1 N N N N N N 33.529 40.089 8.767  -2.784 0.880  -0.001 C1  A1AQB 10 
A1AQB C2  C8  C 0 1 N N N N N N 34.991 38.422 9.328  -1.629 -1.202 0.003  C2  A1AQB 11 
A1AQB C3  C9  C 0 1 N N N N N N 33.824 38.665 8.407  -3.027 -0.615 -0.000 C3  A1AQB 12 
A1AQB C9  C10 C 0 1 Y N N N N N 36.715 41.177 11.086 1.359  0.941  -0.003 C9  A1AQB 13 
A1AQB N2  N3  N 0 1 N N N N N N 38.166 42.760 12.144 3.516  2.020  0.003  N2  A1AQB 14 
A1AQB H5  H1  H 0 1 N N N N N N 36.215 37.904 11.845 0.626  -2.361 -0.002 H5  A1AQB 15 
A1AQB H6  H2  H 0 1 N N N N N N 37.926 38.448 13.532 3.082  -2.507 -0.006 H6  A1AQB 16 
A1AQB H7  H3  H 0 1 N N N N N N 38.832 40.729 13.691 4.440  -0.456 -0.004 H7  A1AQB 17 
A1AQB H2  H4  H 0 1 N N N N N N 32.476 41.923 8.530  -3.356 2.936  -0.004 H2  A1AQB 18 
A1AQB H   H5  H 0 1 N N N N N N 32.669 40.960 7.026  -4.457 1.857  -0.896 H   A1AQB 19 
A1AQB H1  H6  H 0 1 N N N N N N 31.488 40.444 8.278  -4.461 1.859  0.884  H1  A1AQB 20 
A1AQB H3  H7  H 0 1 N N N N N N 34.105 38.557 7.349  -3.571 -0.915 0.896  H3  A1AQB 21 
A1AQB H4  H8  H 0 1 N N N N N N 32.977 38.000 8.631  -3.568 -0.916 -0.897 H4  A1AQB 22 
A1AQB H10 H9  H 0 1 N N N N N N 36.385 41.933 10.389 0.877  1.907  -0.000 H10 A1AQB 23 
A1AQB H9  H10 H 0 1 N N N N N N 37.751 43.332 11.436 4.485  1.959  0.001  H9  A1AQB 24 
A1AQB H8  H11 H 0 1 N N N N N N 37.953 43.137 13.045 3.085  2.888  0.006  H8  A1AQB 25 
# 
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 
A1AQB C  C1  SING N N 1  
A1AQB C1 N   DOUB N N 2  
A1AQB N  N1  SING N N 3  
A1AQB N1 C2  SING N N 4  
A1AQB C2 O   DOUB N N 5  
A1AQB C3 C2  SING N N 6  
A1AQB C1 C3  SING N N 7  
A1AQB C4 N1  SING N N 8  
A1AQB C4 C5  DOUB Y N 9  
A1AQB C5 C6  SING Y N 10 
A1AQB C6 C7  DOUB Y N 11 
A1AQB C7 C8  SING Y N 12 
A1AQB N2 C8  SING N N 13 
A1AQB C8 C9  DOUB Y N 14 
A1AQB C9 C4  SING Y N 15 
A1AQB C5 H5  SING N N 16 
A1AQB C6 H6  SING N N 17 
A1AQB C7 H7  SING N N 18 
A1AQB C  H2  SING N N 19 
A1AQB C  H   SING N N 20 
A1AQB C  H1  SING N N 21 
A1AQB C3 H3  SING N N 22 
A1AQB C3 H4  SING N N 23 
A1AQB C9 H10 SING N N 24 
A1AQB N2 H9  SING N N 25 
A1AQB N2 H8  SING N N 26 
# 
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 
A1AQB SMILES           ACDLabs              12.01 "Nc1cccc(c1)N1N=C(C)CC1=O"                                                    
A1AQB InChI            InChI                1.06  "InChI=1S/C10H11N3O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5,11H2,1H3" 
A1AQB InChIKey         InChI                1.06  LCYJOUXSUHOSCW-UHFFFAOYSA-N                                                   
A1AQB SMILES_CANONICAL CACTVS               3.385 "CC1=NN(C(=O)C1)c2cccc(N)c2"                                                  
A1AQB SMILES           CACTVS               3.385 "CC1=NN(C(=O)C1)c2cccc(N)c2"                                                  
A1AQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=NN(C(=O)C1)c2cccc(c2)N"                                                  
A1AQB SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=NN(C(=O)C1)c2cccc(c2)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 
A1AQB "SYSTEMATIC NAME" ACDLabs              12.01 "(2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one" 
A1AQB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-aminophenyl)-5-methyl-4~{H}-pyrazol-3-one"               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQB "Create component" 2024-04-29 RCSB 
A1AQB "Initial release"  2024-05-29 RCSB 
# 
