data_A1ATI
# 
_chem_comp.id                                    A1ATI 
_chem_comp.name                                  "(3M)-3-[(8R)-3-ethyl-7-oxo-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-29 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        359.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ATI 
_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        9C16 
_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 
A1ATI C10  C1  C 0 1 Y N N N N N 12.084 14.600 9.553  -5.362 0.987  0.744  C10  A1ATI 1  
A1ATI N12  N1  N 0 1 Y N N N N N 13.098 16.772 13.572 -1.063 1.206  -0.042 N12  A1ATI 2  
A1ATI C13  C2  C 0 1 N N N N N N 13.542 17.726 14.548 0.022  2.005  -0.019 C13  A1ATI 3  
A1ATI C15  C3  C 0 1 N N N N N N 12.880 17.664 15.816 1.309  1.443  -0.020 C15  A1ATI 4  
A1ATI C17  C4  C 0 1 Y N N N N N 11.165 16.649 17.345 2.807  -0.516 -0.045 C17  A1ATI 5  
A1ATI C20  C5  C 0 1 Y N N N N N 9.765  16.576 19.770 5.338  -1.664 -0.047 C20  A1ATI 6  
A1ATI C21  C6  C 0 1 Y N N N N N 10.616 17.663 19.483 5.205  -0.273 -0.022 C21  A1ATI 7  
A1ATI C22  C7  C 0 1 N N N N N N 10.772 18.781 20.462 6.406  0.586  0.008  C22  A1ATI 8  
A1ATI C01  C8  C 0 1 N N N N N N 9.396  14.358 12.314 -2.533 -2.718 1.296  C01  A1ATI 9  
A1ATI C02  C9  C 0 1 N N N N N N 10.920 13.972 12.488 -2.484 -2.171 -0.132 C02  A1ATI 10 
A1ATI C03  C10 C 0 1 Y N N N N N 11.893 15.082 12.680 -2.162 -0.700 -0.096 C03  A1ATI 11 
A1ATI C04  C11 C 0 1 Y N N N N N 12.846 15.598 11.715 -3.095 0.352  -0.080 C04  A1ATI 12 
A1ATI C05  C12 C 0 1 Y N N N N N 13.092 15.174 10.362 -4.572 0.204  -0.095 C05  A1ATI 13 
A1ATI C06  C13 C 0 1 Y N N N N N 14.379 15.389 9.806  -5.173 -0.719 -0.949 C06  A1ATI 14 
A1ATI C07  C14 C 0 1 Y N N N N N 14.670 15.012 8.480  -6.547 -0.853 -0.959 C07  A1ATI 15 
A1ATI C08  C15 C 0 1 Y N N N N N 13.662 14.440 7.688  -7.326 -0.073 -0.124 C08  A1ATI 16 
A1ATI C09  C16 C 0 1 Y N N N N N 12.375 14.224 8.221  -6.735 0.845  0.725  C09  A1ATI 17 
A1ATI C16  C17 C 0 1 N N N N N N 11.877 16.716 16.073 1.457  0.085  -0.044 C16  A1ATI 18 
A1ATI C18  C18 C 0 1 Y N N N N N 10.305 15.564 17.615 2.955  -1.905 -0.075 C18  A1ATI 19 
A1ATI C19  C19 C 0 1 Y N N N N N 9.595  15.541 18.826 4.216  -2.468 -0.076 C19  A1ATI 20 
A1ATI C25  C20 C 0 1 Y N N N N N 11.318 17.689 18.268 3.935  0.302  -0.021 C25  A1ATI 21 
A1ATI C27  C21 C 0 1 Y N N N N N 12.101 15.861 13.835 -0.917 -0.152 -0.072 C27  A1ATI 22 
A1ATI N11  N2  N 0 1 Y N N N N N 13.561 16.615 12.274 -2.435 1.491  -0.047 N11  A1ATI 23 
A1ATI N26  N3  N 0 1 N N N N N N 11.511 15.853 15.079 0.345  -0.718 -0.068 N26  A1ATI 24 
A1ATI O14  O1  O 0 1 N N N N N N 14.443 18.513 14.273 -0.113 3.216  0.002  O14  A1ATI 25 
A1ATI O23  O2  O 0 1 N N N N N N 10.428 18.552 21.660 6.289  1.795  0.030  O23  A1ATI 26 
A1ATI O24  O3  O 0 1 N N N N N N 11.196 19.920 20.064 7.633  0.028  0.011  O24  A1ATI 27 
A1ATI H101 H1  H 0 0 N N N N N N 11.092 14.449 9.952  -4.901 1.701  1.410  H101 A1ATI 28 
A1ATI H151 H2  H 0 0 N N N N N N 13.158 18.362 16.592 2.180  2.083  -0.002 H151 A1ATI 29 
A1ATI H201 H3  H 0 0 N N N N N N 9.242  16.535 20.714 6.321  -2.111 -0.048 H201 A1ATI 30 
A1ATI H011 H4  H 0 0 N N N N N N 8.798  13.444 12.182 -1.566 -2.569 1.775  H011 A1ATI 31 
A1ATI H012 H5  H 0 0 N N N N N N 9.050  14.896 13.209 -3.303 -2.192 1.860  H012 A1ATI 32 
A1ATI H013 H6  H 0 0 N N N N N N 9.280  15.003 11.430 -2.766 -3.783 1.269  H013 A1ATI 33 
A1ATI H021 H7  H 0 0 N N N N N N 10.995 13.313 13.366 -1.714 -2.698 -0.697 H021 A1ATI 34 
A1ATI H022 H8  H 0 0 N N N N N N 11.225 13.419 11.587 -3.452 -2.320 -0.612 H022 A1ATI 35 
A1ATI H061 H9  H 0 0 N N N N N N 15.148 15.849 10.409 -4.565 -1.328 -1.601 H061 A1ATI 36 
A1ATI H071 H10 H 0 0 N N N N N N 15.660 15.162 8.076  -7.014 -1.568 -1.620 H071 A1ATI 37 
A1ATI H081 H11 H 0 0 N N N N N N 13.874 14.164 6.665  -8.401 -0.181 -0.135 H081 A1ATI 38 
A1ATI H091 H12 H 0 0 N N N N N N 11.609 13.770 7.610  -7.348 1.448  1.379  H091 A1ATI 39 
A1ATI H181 H13 H 0 0 N N N N N N 10.194 14.762 16.900 2.082  -2.540 -0.098 H181 A1ATI 40 
A1ATI H191 H14 H 0 0 N N N N N N 8.916  14.728 19.036 4.325  -3.542 -0.100 H191 A1ATI 41 
A1ATI H251 H15 H 0 0 N N N N N N 11.978 18.514 18.045 3.826  1.376  -0.001 H251 A1ATI 42 
A1ATI H261 H16 H 0 0 N N N N N N 10.786 15.189 15.262 0.444  -1.683 -0.089 H261 A1ATI 43 
A1ATI H1   H17 H 0 1 N N N N N N 11.204 20.528 20.794 8.389  0.631  0.031  H1   A1ATI 44 
# 
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 
A1ATI C02 C01  SING N N 1  
A1ATI C03 C02  SING N N 2  
A1ATI C04 C03  SING Y N 3  
A1ATI C06 C05  DOUB Y N 4  
A1ATI C07 C06  SING Y N 5  
A1ATI C08 C07  DOUB Y N 6  
A1ATI C09 C08  SING Y N 7  
A1ATI C10 C09  DOUB Y N 8  
A1ATI C05 C04  SING N N 9  
A1ATI N11 C04  DOUB Y N 10 
A1ATI N12 N11  SING Y N 11 
A1ATI C13 N12  SING N N 12 
A1ATI O14 C13  DOUB N N 13 
A1ATI C15 C13  SING N N 14 
A1ATI C16 C15  DOUB N N 15 
A1ATI C18 C17  DOUB Y N 16 
A1ATI C19 C18  SING Y N 17 
A1ATI C20 C19  DOUB Y N 18 
A1ATI C21 C20  SING Y N 19 
A1ATI O23 C22  DOUB N N 20 
A1ATI O24 C22  SING N N 21 
A1ATI C22 C21  SING N N 22 
A1ATI C25 C21  DOUB Y N 23 
A1ATI C17 C16  SING N N 24 
A1ATI N26 C16  SING N N 25 
A1ATI C27 N26  SING N N 26 
A1ATI C03 C27  DOUB Y N 27 
A1ATI C05 C10  SING Y N 28 
A1ATI N12 C27  SING Y N 29 
A1ATI C17 C25  SING Y N 30 
A1ATI C10 H101 SING N N 31 
A1ATI C15 H151 SING N N 32 
A1ATI C20 H201 SING N N 33 
A1ATI C01 H011 SING N N 34 
A1ATI C01 H012 SING N N 35 
A1ATI C01 H013 SING N N 36 
A1ATI C02 H021 SING N N 37 
A1ATI C02 H022 SING N N 38 
A1ATI C06 H061 SING N N 39 
A1ATI C07 H071 SING N N 40 
A1ATI C08 H081 SING N N 41 
A1ATI C09 H091 SING N N 42 
A1ATI C18 H181 SING N N 43 
A1ATI C19 H191 SING N N 44 
A1ATI C25 H251 SING N N 45 
A1ATI N26 H261 SING N N 46 
A1ATI O24 H1   SING N N 47 
# 
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 
A1ATI SMILES           ACDLabs              12.01 "O=C(O)c1cccc(c1)C1=CC(=O)n2nc(c(CC)c2N1)c1ccccc1"                                                                                     
A1ATI InChI            InChI                1.06  "InChI=1S/C21H17N3O3/c1-2-16-19(13-7-4-3-5-8-13)23-24-18(25)12-17(22-20(16)24)14-9-6-10-15(11-14)21(26)27/h3-12,22H,2H2,1H3,(H,26,27)" 
A1ATI InChIKey         InChI                1.06  BMSJJJWMBISUQX-UHFFFAOYSA-N                                                                                                            
A1ATI SMILES_CANONICAL CACTVS               3.385 "CCc1c2NC(=CC(=O)n2nc1c3ccccc3)c4cccc(c4)C(O)=O"                                                                                       
A1ATI SMILES           CACTVS               3.385 "CCc1c2NC(=CC(=O)n2nc1c3ccccc3)c4cccc(c4)C(O)=O"                                                                                       
A1ATI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(nn2c1NC(=CC2=O)c3cccc(c3)C(=O)O)c4ccccc4"                                                                                       
A1ATI SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(nn2c1NC(=CC2=O)c3cccc(c3)C(=O)O)c4ccccc4"                                                                                       
# 
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 
A1ATI "SYSTEMATIC NAME" ACDLabs              12.01 "(3M)-3-[(8R)-3-ethyl-7-oxo-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid" 
A1ATI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(3-ethyl-7-oxidanylidene-2-phenyl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ATI "Create component" 2024-05-29 RCSB 
A1ATI "Initial release"  2025-04-23 RCSB 
# 
