data_A1BQ8
# 
_chem_comp.id                                    A1BQ8 
_chem_comp.name                                  "1-(oxetan-3-yl)-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        257.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQ8 
_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        7HZT 
_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 
A1BQ8 N1  N1  N 0 1 Y N N N N N 5.030  17.369 24.148 -2.636 0.297  0.058  N1  A1BQ8 1  
A1BQ8 C4  C1  C 0 1 N N N N N N 6.334  12.327 25.883 2.322  2.702  -0.034 C4  A1BQ8 2  
A1BQ8 C5  C2  C 0 1 Y N N N N N 7.906  13.775 24.512 1.906  0.291  -0.592 C5  A1BQ8 3  
A1BQ8 C6  C3  C 0 1 Y N N N N N 6.554  15.931 24.404 -0.512 0.388  -0.501 C6  A1BQ8 4  
A1BQ8 C7  C4  C 0 1 Y N N N N N 6.297  15.994 22.997 -0.648 -0.360 0.680  C7  A1BQ8 5  
A1BQ8 C8  C5  C 0 1 Y N N N N N 5.313  16.940 22.892 -1.962 -0.398 0.998  C8  A1BQ8 6  
A1BQ8 C10 C6  C 0 1 N N N N N N 4.310  19.234 25.817 -4.838 -0.002 1.254  C10 A1BQ8 7  
A1BQ8 C13 C7  C 0 1 N N N N N N 9.611  15.269 23.354 1.399  -2.089 -1.202 C13 A1BQ8 8  
A1BQ8 N   N2  N 0 1 N N N N N N 7.264  14.940 25.044 0.688  0.666  -1.165 N   A1BQ8 9  
A1BQ8 C   C8  C 0 1 N N N N N N 9.745  10.300 22.799 5.635  -0.854 1.154  C   A1BQ8 10 
A1BQ8 O   O1  O 0 1 N N N N N N 3.421  18.450 26.654 -5.872 -0.470 0.378  O   A1BQ8 11 
A1BQ8 C1  C9  C 0 1 Y N N N N N 9.094  11.514 23.393 4.319  -0.451 0.542  C1  A1BQ8 12 
A1BQ8 C11 C10 C 0 1 N N N N N N 2.852  17.806 25.485 -4.880 -0.615 -0.647 C11 A1BQ8 13 
A1BQ8 C12 C11 C 0 1 Y N N N N N 8.983  13.928 23.631 2.293  -1.043 -0.588 C12 A1BQ8 14 
A1BQ8 C14 C12 C 0 1 Y N N N N N 9.549  12.786 23.082 3.497  -1.410 -0.021 C14 A1BQ8 15 
A1BQ8 C2  C13 C 0 1 Y N N N N N 8.033  11.398 24.283 3.943  0.880  0.529  C2  A1BQ8 16 
A1BQ8 C3  C14 C 0 1 Y N N N N N 7.431  12.509 24.867 2.737  1.253  -0.031 C3  A1BQ8 17 
A1BQ8 C9  C15 C 0 1 N N N N N N 4.006  18.341 24.562 -4.084 0.513  0.021  C9  A1BQ8 18 
A1BQ8 N2  N3  N 0 1 Y N N N N N 5.797  16.749 25.089 -1.708 0.782  -0.872 N2  A1BQ8 19 
A1BQ8 H4  H1  H 0 1 N N N N N N 6.774  12.248 26.888 2.602  3.158  -0.983 H4  A1BQ8 20 
A1BQ8 H5  H2  H 0 1 N N N N N N 5.654  13.191 25.847 1.242  2.771  0.098  H5  A1BQ8 21 
A1BQ8 H6  H3  H 0 1 N N N N N N 5.772  11.409 25.655 2.822  3.224  0.782  H6  A1BQ8 22 
A1BQ8 H8  H4  H 0 1 N N N N N N 6.768  15.429 22.206 0.154  -0.822 1.236  H8  A1BQ8 23 
A1BQ8 H9  H5  H 0 1 N N N N N N 4.848  17.282 21.979 -2.395 -0.896 1.853  H9  A1BQ8 24 
A1BQ8 H12 H6  H 0 1 N N N N N N 5.362  19.201 26.138 -5.165 0.792  1.925  H12 A1BQ8 25 
A1BQ8 H11 H7  H 0 1 N N N N N N 3.996  20.282 25.700 -4.317 -0.805 1.775  H11 A1BQ8 26 
A1BQ8 H16 H8  H 0 1 N N N N N N 10.393 15.469 24.101 1.586  -2.144 -2.275 H16 A1BQ8 27 
A1BQ8 H15 H9  H 0 1 N N N N N N 10.057 15.264 22.348 1.607  -3.058 -0.747 H15 A1BQ8 28 
A1BQ8 H17 H10 H 0 1 N N N N N N 8.841  16.053 23.410 0.356  -1.823 -1.029 H17 A1BQ8 29 
A1BQ8 H7  H11 H 0 1 N N N N N N 7.344  15.051 26.035 0.675  1.118  -2.023 H7  A1BQ8 30 
A1BQ8 H1  H12 H 0 1 N N N N N N 9.242  10.037 21.857 5.492  -1.072 2.212  H1  A1BQ8 31 
A1BQ8 H2  H13 H 0 1 N N N N N N 10.806 10.513 22.601 6.015  -1.741 0.648  H2  A1BQ8 32 
A1BQ8 H   H14 H 0 1 N N N N N N 9.665  9.459  23.504 6.351  -0.039 1.045  H   A1BQ8 33 
A1BQ8 H14 H15 H 0 1 N N N N N N 2.818  16.709 25.558 -4.370 -1.578 -0.622 H14 A1BQ8 34 
A1BQ8 H13 H16 H 0 1 N N N N N N 1.857  18.186 25.212 -5.245 -0.357 -1.641 H13 A1BQ8 35 
A1BQ8 H18 H17 H 0 1 N N N N N N 10.371 12.892 22.390 3.799  -2.447 -0.018 H18 A1BQ8 36 
A1BQ8 H3  H18 H 0 1 N N N N N N 7.663  10.414 24.530 4.592  1.629  0.958  H3  A1BQ8 37 
A1BQ8 H10 H19 H 0 1 N N N N N N 3.612  18.937 23.726 -4.367 1.517  -0.296 H10 A1BQ8 38 
# 
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 
A1BQ8 C   C1  SING N N 1  
A1BQ8 C1  C2  DOUB Y N 2  
A1BQ8 C2  C3  SING Y N 3  
A1BQ8 C4  C3  SING N N 4  
A1BQ8 C3  C5  DOUB Y N 5  
A1BQ8 N   C5  SING N N 6  
A1BQ8 C6  N   SING N N 7  
A1BQ8 C6  C7  SING Y N 8  
A1BQ8 C7  C8  DOUB Y N 9  
A1BQ8 C8  N1  SING Y N 10 
A1BQ8 C9  N1  SING N N 11 
A1BQ8 C9  C10 SING N N 12 
A1BQ8 C10 O   SING N N 13 
A1BQ8 O   C11 SING N N 14 
A1BQ8 C11 C9  SING N N 15 
A1BQ8 N1  N2  SING Y N 16 
A1BQ8 N2  C6  DOUB Y N 17 
A1BQ8 C5  C12 SING Y N 18 
A1BQ8 C12 C13 SING N N 19 
A1BQ8 C14 C12 DOUB Y N 20 
A1BQ8 C1  C14 SING Y N 21 
A1BQ8 C4  H4  SING N N 22 
A1BQ8 C4  H5  SING N N 23 
A1BQ8 C4  H6  SING N N 24 
A1BQ8 C7  H8  SING N N 25 
A1BQ8 C8  H9  SING N N 26 
A1BQ8 C10 H12 SING N N 27 
A1BQ8 C10 H11 SING N N 28 
A1BQ8 C13 H16 SING N N 29 
A1BQ8 C13 H15 SING N N 30 
A1BQ8 C13 H17 SING N N 31 
A1BQ8 N   H7  SING N N 32 
A1BQ8 C   H1  SING N N 33 
A1BQ8 C   H2  SING N N 34 
A1BQ8 C   H   SING N N 35 
A1BQ8 C11 H14 SING N N 36 
A1BQ8 C11 H13 SING N N 37 
A1BQ8 C14 H18 SING N N 38 
A1BQ8 C2  H3  SING N N 39 
A1BQ8 C9  H10 SING N N 40 
# 
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 
A1BQ8 SMILES           ACDLabs              14.52   "Cc1cc(C)cc(C)c1Nc1ccn(n1)C1COC1"                                                                             
A1BQ8 InChI            InChI                1.06    "InChI=1S/C15H19N3O/c1-10-6-11(2)15(12(3)7-10)16-14-4-5-18(17-14)13-8-19-9-13/h4-7,13H,8-9H2,1-3H3,(H,16,17)" 
A1BQ8 InChIKey         InChI                1.06    BNONJNCLVIRUCY-UHFFFAOYSA-N                                                                                   
A1BQ8 SMILES_CANONICAL CACTVS               3.385   "Cc1cc(C)c(Nc2ccn(n2)C3COC3)c(C)c1"                                                                           
A1BQ8 SMILES           CACTVS               3.385   "Cc1cc(C)c(Nc2ccn(n2)C3COC3)c(C)c1"                                                                           
A1BQ8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c(c(c1)C)Nc2ccn(n2)C3COC3)C"                                                                           
A1BQ8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c(c(c1)C)Nc2ccn(n2)C3COC3)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 
A1BQ8 "SYSTEMATIC NAME" ACDLabs              14.52   "1-(oxetan-3-yl)-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine" 
A1BQ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-(oxetan-3-yl)-~{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 
A1BQ8 "Create component" 2025-01-14 RCSB 
A1BQ8 "Initial release"  2025-02-12 RCSB 
# 
