data_A1BQR
# 
_chem_comp.id                                    A1BQR 
_chem_comp.name                                  "1-methyl-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        215.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQR 
_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        7HV0 
_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 
A1BQR N1  N1  N 0 1 Y N N N N N 5.560  16.964 23.402 -3.654 -0.058 0.346  N1  A1BQR 1  
A1BQR C4  C1  C 0 1 N N N N N N 9.554  15.178 23.608 1.070  2.711  -0.121 C4  A1BQR 2  
A1BQR C5  C2  C 0 1 Y N N N N N 7.816  13.629 24.641 0.828  0.257  -0.585 C5  A1BQR 3  
A1BQR C6  C3  C 0 1 Y N N N N N 6.598  15.799 24.839 -1.581 0.169  -0.349 C6  A1BQR 4  
A1BQR C7  C4  C 0 1 Y N N N N N 5.979  16.881 25.589 -1.588 -0.545 0.860  C7  A1BQR 5  
A1BQR C8  C5  C 0 1 Y N N N N N 5.331  17.608 24.630 -2.873 -0.669 1.262  C8  A1BQR 6  
A1BQR C10 C6  C 0 1 Y N N N N N 7.297  12.350 24.864 1.325  -1.040 -0.565 C10 A1BQR 7  
A1BQR C11 C7  C 0 1 N N N N N N 6.144  12.114 25.809 0.486  -2.178 -1.089 C11 A1BQR 8  
A1BQR C12 C8  C 0 1 Y N N N N N 7.864  11.285 24.170 2.588  -1.286 -0.065 C12 A1BQR 9  
A1BQR C1  C9  C 0 1 Y N N N N N 8.907  11.460 23.268 3.359  -0.243 0.416  C1  A1BQR 10 
A1BQR C   C10 C 0 1 N N N N N N 9.576  10.280 22.612 4.737  -0.516 0.961  C   A1BQR 11 
A1BQR C3  C11 C 0 1 Y N N N N N 8.866  13.842 23.739 1.605  1.302  -0.102 C3  A1BQR 12 
A1BQR C2  C12 C 0 1 Y N N N N N 9.368  12.748 23.047 2.867  1.049  0.398  C2  A1BQR 13 
A1BQR N   N2  N 0 1 N N N N N N 7.278  14.737 25.376 -0.447 0.510  -1.096 N   A1BQR 14 
A1BQR N2  N3  N 0 1 Y N N N N N 6.335  15.859 23.503 -2.823 0.460  -0.656 N2  A1BQR 15 
A1BQR C9  C13 C 0 1 N N N N N N 5.016  17.337 22.104 -5.115 0.040  0.388  C9  A1BQR 16 
A1BQR H4  H1  H 0 1 N N N N N N 9.078  15.759 22.804 0.461  2.881  0.767  H4  A1BQR 17 
A1BQR H6  H2  H 0 1 N N N N N N 9.470  15.728 24.557 1.901  3.416  -0.131 H6  A1BQR 18 
A1BQR H5  H3  H 0 1 N N N N N N 10.616 15.021 23.368 0.460  2.856  -1.013 H5  A1BQR 19 
A1BQR H8  H4  H 0 1 N N N N N N 6.021  17.066 26.652 -0.721 -0.928 1.378  H8  A1BQR 20 
A1BQR H9  H5  H 0 1 N N N N N N 4.753  18.507 24.786 -3.215 -1.168 2.157  H9  A1BQR 21 
A1BQR H15 H6  H 0 1 N N N N N N 5.195  12.200 25.259 0.749  -2.374 -2.128 H15 A1BQR 22 
A1BQR H14 H7  H 0 1 N N N N N N 6.226  11.107 26.243 0.673  -3.071 -0.493 H14 A1BQR 23 
A1BQR H13 H8  H 0 1 N N N N N N 6.170  12.863 26.614 -0.568 -1.911 -1.025 H13 A1BQR 24 
A1BQR H16 H9  H 0 1 N N N N N N 7.481  10.289 24.338 2.975  -2.295 -0.049 H16 A1BQR 25 
A1BQR H1  H10 H 0 1 N N N N N N 10.400 9.924  23.248 4.671  -0.719 2.030  H1  A1BQR 26 
A1BQR H   H11 H 0 1 N N N N N N 8.842  9.472  22.476 5.165  -1.380 0.453  H   A1BQR 27 
A1BQR H2  H12 H 0 1 N N N N N N 9.974  10.582 21.632 5.372  0.355  0.796  H2  A1BQR 28 
A1BQR H3  H13 H 0 1 N N N N N N 10.143 12.906 22.312 3.471  1.862  0.774  H3  A1BQR 29 
A1BQR H7  H14 H 0 1 N N N N N N 7.411  14.734 26.367 -0.547 0.922  -1.968 H7  A1BQR 30 
A1BQR H12 H15 H 0 1 N N N N N N 5.342  16.609 21.346 -5.552 -0.820 -0.121 H12 A1BQR 31 
A1BQR H10 H16 H 0 1 N N N N N N 3.917  17.345 22.156 -5.448 0.055  1.426  H10 A1BQR 32 
A1BQR H11 H17 H 0 1 N N N N N N 5.377  18.339 21.829 -5.432 0.956  -0.109 H11 A1BQR 33 
# 
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 
A1BQR C   C1  SING N N 1  
A1BQR C1  C2  DOUB Y N 2  
A1BQR C2  C3  SING Y N 3  
A1BQR C4  C3  SING N N 4  
A1BQR C3  C5  DOUB Y N 5  
A1BQR N   C5  SING N N 6  
A1BQR C6  N   SING N N 7  
A1BQR C6  C7  SING Y N 8  
A1BQR C7  C8  DOUB Y N 9  
A1BQR C8  N1  SING Y N 10 
A1BQR C9  N1  SING N N 11 
A1BQR N1  N2  SING Y N 12 
A1BQR N2  C6  DOUB Y N 13 
A1BQR C5  C10 SING Y N 14 
A1BQR C10 C11 SING N N 15 
A1BQR C12 C10 DOUB Y N 16 
A1BQR C1  C12 SING Y N 17 
A1BQR C4  H4  SING N N 18 
A1BQR C4  H6  SING N N 19 
A1BQR C4  H5  SING N N 20 
A1BQR C7  H8  SING N N 21 
A1BQR C8  H9  SING N N 22 
A1BQR C11 H15 SING N N 23 
A1BQR C11 H14 SING N N 24 
A1BQR C11 H13 SING N N 25 
A1BQR C12 H16 SING N N 26 
A1BQR C   H1  SING N N 27 
A1BQR C   H   SING N N 28 
A1BQR C   H2  SING N N 29 
A1BQR C2  H3  SING N N 30 
A1BQR N   H7  SING N N 31 
A1BQR C9  H12 SING N N 32 
A1BQR C9  H10 SING N N 33 
A1BQR C9  H11 SING N N 34 
# 
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 
A1BQR SMILES           ACDLabs              14.52   "Cn1ccc(Nc2c(C)cc(C)cc2C)n1"                                                           
A1BQR InChI            InChI                1.06    "InChI=1S/C13H17N3/c1-9-7-10(2)13(11(3)8-9)14-12-5-6-16(4)15-12/h5-8H,1-4H3,(H,14,15)" 
A1BQR InChIKey         InChI                1.06    BHEPYCGCQDUONZ-UHFFFAOYSA-N                                                            
A1BQR SMILES_CANONICAL CACTVS               3.385   "Cn1ccc(Nc2c(C)cc(C)cc2C)n1"                                                           
A1BQR SMILES           CACTVS               3.385   "Cn1ccc(Nc2c(C)cc(C)cc2C)n1"                                                           
A1BQR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c(c(c1)C)Nc2ccn(n2)C)C"                                                         
A1BQR SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c(c(c1)C)Nc2ccn(n2)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 
A1BQR "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine" 
A1BQR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-(2,4,6-trimethylphenyl)pyrazol-3-amine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BQR "Create component" 2025-01-13 RCSB 
A1BQR "Initial release"  2025-02-26 RCSB 
# 
