data_A1AAY
# 
_chem_comp.id                                    A1AAY 
_chem_comp.name                                  "{3-[([1,1'-biphenyl]-2-yl)ethynyl]-1H-indazol-5-yl}[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H26 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-02 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        434.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAY 
_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        8VF6 
_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 
A1AAY C01 C1  C 0 1 N N N N N N -6.203  24.792 -30.031 -7.002 2.729  0.171  C01 A1AAY 1  
A1AAY C03 C2  C 0 1 N N N N N N -6.610  27.058 -29.408 -5.090 4.207  0.024  C03 A1AAY 2  
A1AAY C04 C3  C 0 1 N N R N N N -7.697  26.173 -31.403 -4.760 1.822  0.284  C04 A1AAY 3  
A1AAY C05 C4  C 0 1 N N N N N N -8.705  27.355 -31.428 -3.312 1.924  -0.264 C05 A1AAY 4  
A1AAY C06 C5  C 0 1 N N N N N N -9.642  27.018 -32.675 -2.795 0.475  -0.146 C06 A1AAY 5  
A1AAY C08 C6  C 0 1 N N N N N N -10.518 24.829 -33.631 -3.944 -1.748 0.014  C08 A1AAY 6  
A1AAY C10 C7  C 0 1 Y N N N N N -11.664 25.404 -34.545 -2.654 -2.465 -0.006 C10 A1AAY 7  
A1AAY C11 C8  C 0 1 Y N N N N N -12.969 24.845 -34.465 -2.632 -3.868 -0.035 C11 A1AAY 8  
A1AAY C12 C9  C 0 1 Y N N N N N -13.996 25.333 -35.279 -1.449 -4.543 -0.053 C12 A1AAY 9  
A1AAY C13 C10 C 0 1 Y N N N N N -13.734 26.391 -36.203 -0.242 -3.844 -0.043 C13 A1AAY 10 
A1AAY C16 C11 C 0 1 Y N N N N N -12.504 27.967 -37.294 1.158  -2.015 -0.011 C16 A1AAY 11 
A1AAY C17 C12 C 0 1 N N N N N N -11.325 28.854 -37.743 1.640  -0.667 0.014  C17 A1AAY 12 
A1AAY C18 C13 C 0 1 N N N N N N -10.399 29.544 -38.089 2.035  0.438  0.035  C18 A1AAY 13 
A1AAY C19 C14 C 0 1 Y N N N N N -9.258  30.404 -38.522 2.517  1.787  0.061  C19 A1AAY 14 
A1AAY C20 C15 C 0 1 Y N N N N N -9.506  31.410 -39.478 1.617  2.855  0.091  C20 A1AAY 15 
A1AAY C21 C16 C 0 1 Y N N N N N -8.476  32.235 -39.910 2.088  4.151  0.116  C21 A1AAY 16 
A1AAY C22 C17 C 0 1 Y N N N N N -7.190  32.062 -39.402 3.450  4.403  0.111  C22 A1AAY 17 
A1AAY C23 C18 C 0 1 Y N N N N N -6.937  31.057 -38.453 4.355  3.361  0.081  C23 A1AAY 18 
A1AAY C24 C19 C 0 1 Y N N N N N -7.951  30.226 -38.014 3.901  2.045  0.061  C24 A1AAY 19 
A1AAY C25 C20 C 0 1 Y N N N N N -7.627  29.247 -37.058 4.869  0.923  0.034  C25 A1AAY 20 
A1AAY C26 C21 C 0 1 Y N N N N N -7.891  27.861 -37.289 4.739  -0.135 0.934  C26 A1AAY 21 
A1AAY C27 C22 C 0 1 Y N N N N N -7.540  26.897 -36.314 5.643  -1.177 0.904  C27 A1AAY 22 
A1AAY C28 C23 C 0 1 Y N N N N N -6.916  27.292 -35.133 6.677  -1.173 -0.015 C28 A1AAY 23 
A1AAY C29 C24 C 0 1 Y N N N N N -6.635  28.673 -34.903 6.812  -0.126 -0.909 C29 A1AAY 24 
A1AAY C30 C25 C 0 1 Y N N N N N -6.990  29.637 -35.876 5.910  0.918  -0.893 C30 A1AAY 25 
A1AAY C31 C26 C 0 1 Y N N N N N -12.447 26.941 -36.294 -0.250 -2.436 -0.015 C31 A1AAY 26 
A1AAY C32 C27 C 0 1 Y N N N N N -11.403 26.449 -35.473 -1.462 -1.749 -0.002 C32 A1AAY 27 
A1AAY C33 C28 C 0 1 N N N N N N -8.431  25.099 -31.861 -5.187 0.421  -0.220 C33 A1AAY 28 
A1AAY N02 N1  N 0 1 N N N N N N -7.211  25.884 -29.992 -5.615 2.871  -0.289 N02 A1AAY 29 
A1AAY N07 N2  N 0 1 N N N N N N -9.625  25.675 -32.804 -3.972 -0.407 -0.107 N07 A1AAY 30 
A1AAY N14 N3  N 0 1 Y N N N N N -14.525 27.043 -37.094 1.071  -4.234 -0.056 N14 A1AAY 31 
A1AAY N15 N4  N 0 1 Y N N N N N -13.764 28.007 -37.759 1.893  -3.104 -0.036 N15 A1AAY 32 
A1AAY O09 O1  O 0 1 N N N N N N -10.355 23.686 -33.614 -4.983 -2.369 0.139  O09 A1AAY 33 
A1AAY H1  H1  H 0 1 N N N N N N -5.850  24.581 -29.011 -7.035 2.807  1.258  H1  A1AAY 34 
A1AAY H2  H2  H 0 1 N N N N N N -6.660  23.886 -30.455 -7.613 3.518  -0.268 H2  A1AAY 35 
A1AAY H3  H3  H 0 1 N N N N N N -5.352  25.100 -30.657 -7.389 1.757  -0.135 H3  A1AAY 36 
A1AAY H4  H4  H 0 1 N N N N N N -6.266  26.826 -28.389 -5.053 4.339  1.105  H4  A1AAY 37 
A1AAY H5  H5  H 0 1 N N N N N N -5.753  27.375 -30.021 -4.087 4.309  -0.389 H5  A1AAY 38 
A1AAY H6  H6  H 0 1 N N N N N N -7.352  27.869 -29.369 -5.741 4.964  -0.412 H6  A1AAY 39 
A1AAY H7  H7  H 0 1 N N N N N N -6.843  26.402 -32.057 -4.770 1.865  1.373  H7  A1AAY 40 
A1AAY H8  H8  H 0 1 N N N N N N -8.184  28.313 -31.575 -3.315 2.248  -1.304 H8  A1AAY 41 
A1AAY H9  H9  H 0 1 N N N N N N -9.289  27.394 -30.497 -2.715 2.600  0.348  H9  A1AAY 42 
A1AAY H10 H10 H 0 1 N N N N N N -9.251  27.494 -33.586 -2.177 0.230  -1.009 H10 A1AAY 43 
A1AAY H11 H11 H 0 1 N N N N N N -10.667 27.371 -32.488 -2.215 0.362  0.770  H11 A1AAY 44 
A1AAY H12 H12 H 0 1 N N N N N N -13.168 24.040 -33.773 -3.562 -4.417 -0.043 H12 A1AAY 45 
A1AAY H13 H13 H 0 1 N N N N N N -14.987 24.910 -35.209 -1.446 -5.623 -0.075 H13 A1AAY 46 
A1AAY H14 H14 H 0 1 N N N N N N -10.502 31.540 -39.876 0.554  2.666  0.095  H14 A1AAY 47 
A1AAY H15 H15 H 0 1 N N N N N N -8.671  33.009 -40.638 1.390  4.975  0.139  H15 A1AAY 48 
A1AAY H16 H16 H 0 1 N N N N N N -6.387  32.701 -39.738 3.807  5.422  0.130  H16 A1AAY 49 
A1AAY H17 H17 H 0 1 N N N N N N -5.938  30.932 -38.062 5.415  3.566  0.077  H17 A1AAY 50 
A1AAY H18 H18 H 0 1 N N N N N N -8.360  27.549 -38.210 3.932  -0.139 1.652  H18 A1AAY 51 
A1AAY H19 H19 H 0 1 N N N N N N -7.756  25.853 -36.486 5.543  -1.997 1.600  H19 A1AAY 52 
A1AAY H20 H20 H 0 1 N N N N N N -6.645  26.555 -34.392 7.383  -1.990 -0.034 H20 A1AAY 53 
A1AAY H21 H21 H 0 1 N N N N N N -6.152  28.981 -33.987 7.622  -0.128 -1.623 H21 A1AAY 54 
A1AAY H22 H22 H 0 1 N N N N N N -6.768  30.680 -35.705 6.013  1.733  -1.595 H22 A1AAY 55 
A1AAY H23 H23 H 0 1 N N N N N N -10.410 26.867 -35.552 -1.475 -0.669 0.014  H23 A1AAY 56 
A1AAY H24 H24 H 0 1 N N N N N N -8.859  24.549 -31.010 -5.982 0.018  0.408  H24 A1AAY 57 
A1AAY H25 H25 H 0 1 N N N N N N -7.785  24.427 -32.445 -5.515 0.475  -1.258 H25 A1AAY 58 
A1AAY H27 H27 H 0 1 N N N N N N -15.496 26.862 -37.249 1.382  -5.153 -0.075 H27 A1AAY 59 
# 
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 
A1AAY C21 C20 DOUB Y N 1  
A1AAY C21 C22 SING Y N 2  
A1AAY C20 C19 SING Y N 3  
A1AAY C22 C23 DOUB Y N 4  
A1AAY C19 C18 SING N N 5  
A1AAY C19 C24 DOUB Y N 6  
A1AAY C23 C24 SING Y N 7  
A1AAY C18 C17 TRIP N N 8  
A1AAY C24 C25 SING N N 9  
A1AAY N15 C16 DOUB Y N 10 
A1AAY N15 N14 SING Y N 11 
A1AAY C17 C16 SING N N 12 
A1AAY C16 C31 SING Y N 13 
A1AAY C26 C25 DOUB Y N 14 
A1AAY C26 C27 SING Y N 15 
A1AAY N14 C13 SING Y N 16 
A1AAY C25 C30 SING Y N 17 
A1AAY C27 C28 DOUB Y N 18 
A1AAY C31 C13 DOUB Y N 19 
A1AAY C31 C32 SING Y N 20 
A1AAY C13 C12 SING Y N 21 
A1AAY C30 C29 DOUB Y N 22 
A1AAY C32 C10 DOUB Y N 23 
A1AAY C12 C11 DOUB Y N 24 
A1AAY C28 C29 SING Y N 25 
A1AAY C10 C11 SING Y N 26 
A1AAY C10 C08 SING N N 27 
A1AAY C08 O09 DOUB N N 28 
A1AAY C08 N07 SING N N 29 
A1AAY N07 C06 SING N N 30 
A1AAY N07 C33 SING N N 31 
A1AAY C06 C05 SING N N 32 
A1AAY C33 C04 SING N N 33 
A1AAY C05 C04 SING N N 34 
A1AAY C04 N02 SING N N 35 
A1AAY C01 N02 SING N N 36 
A1AAY N02 C03 SING N N 37 
A1AAY C01 H1  SING N N 38 
A1AAY C01 H2  SING N N 39 
A1AAY C01 H3  SING N N 40 
A1AAY C03 H4  SING N N 41 
A1AAY C03 H5  SING N N 42 
A1AAY C03 H6  SING N N 43 
A1AAY C04 H7  SING N N 44 
A1AAY C05 H8  SING N N 45 
A1AAY C05 H9  SING N N 46 
A1AAY C06 H10 SING N N 47 
A1AAY C06 H11 SING N N 48 
A1AAY C11 H12 SING N N 49 
A1AAY C12 H13 SING N N 50 
A1AAY C20 H14 SING N N 51 
A1AAY C21 H15 SING N N 52 
A1AAY C22 H16 SING N N 53 
A1AAY C23 H17 SING N N 54 
A1AAY C26 H18 SING N N 55 
A1AAY C27 H19 SING N N 56 
A1AAY C28 H20 SING N N 57 
A1AAY C29 H21 SING N N 58 
A1AAY C30 H22 SING N N 59 
A1AAY C32 H23 SING N N 60 
A1AAY C33 H24 SING N N 61 
A1AAY C33 H25 SING N N 62 
A1AAY N14 H27 SING N N 63 
# 
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 
A1AAY SMILES           ACDLabs              12.01 "CN(C)C1CCN(C1)C(=O)c1cc2c(cc1)[NH]nc2C#Cc1ccccc1c1ccccc1"                                                                                                                              
A1AAY InChI            InChI                1.06  "InChI=1S/C28H26N4O/c1-31(2)23-16-17-32(19-23)28(33)22-13-15-27-25(18-22)26(29-30-27)14-12-21-10-6-7-11-24(21)20-8-4-3-5-9-20/h3-11,13,15,18,23H,16-17,19H2,1-2H3,(H,29,30)/t23-/m1/s1" 
A1AAY InChIKey         InChI                1.06  ZRBBUAGMFWALNG-HSZRJFAPSA-N                                                                                                                                                             
A1AAY SMILES_CANONICAL CACTVS               3.385 "CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2"                                                                                                                         
A1AAY SMILES           CACTVS               3.385 "CN(C)[CH]1CCN(C1)C(=O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2"                                                                                                                           
A1AAY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C#Cc4ccccc4c5ccccc5"                                                                                                                       
A1AAY SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C#Cc4ccccc4c5ccccc5"                                                                                                                            
# 
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 
A1AAY "SYSTEMATIC NAME" ACDLabs              12.01 "{3-[([1,1'-biphenyl]-2-yl)ethynyl]-1H-indazol-5-yl}[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone"    
A1AAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]-[3-[2-(2-phenylphenyl)ethynyl]-1~{H}-indazol-5-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AAY "Create component" 2024-01-02 RCSB 
A1AAY "Initial release"  2024-06-05 RCSB 
# 
