data_A1AVY
# 
_chem_comp.id                                    A1AVY 
_chem_comp.name                                  "1-(5-{4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 F3 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-24 
_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                        454.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVY 
_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        9CCY 
_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 
A1AVY C13  C1  C 0 1 N N N N N N -38.556 -8.283  2.898  -0.676 2.677  -1.305 C13  A1AVY 1  
A1AVY C15  C2  C 0 1 N N N N N N -38.751 -10.329 4.156  -0.306 3.163  1.144  C15  A1AVY 2  
A1AVY C20  C3  C 0 1 Y N N N N N -36.263 -10.395 1.859  2.531  1.411  -0.238 C20  A1AVY 3  
A1AVY C21  C4  C 0 1 Y N N N N N -35.590 -11.343 2.637  2.954  1.000  1.012  C21  A1AVY 4  
A1AVY C22  C5  C 0 1 Y N N N N N -34.225 -11.191 2.844  3.458  -0.271 1.191  C22  A1AVY 5  
A1AVY C24  C6  C 0 1 Y N N N N N -34.232 -9.156  1.500  3.118  -0.730 -1.138 C24  A1AVY 6  
A1AVY C26  C7  C 0 1 N N N N N N -33.248 -8.094  1.023  3.318  -1.861 -2.122 C26  A1AVY 7  
A1AVY C01  C8  C 0 1 Y N N N N N -39.636 -8.093  7.628  -3.923 1.054  1.909  C01  A1AVY 8  
A1AVY C02  C9  C 0 1 Y N N N N N -39.431 -7.474  6.402  -3.203 0.915  0.727  C02  A1AVY 9  
A1AVY C04  C10 C 0 1 Y N N N N N -39.334 -5.409  7.331  -4.338 -1.023 0.194  C04  A1AVY 10 
A1AVY C05  C11 C 0 1 Y N N N N N -39.531 -5.928  8.604  -5.092 -0.944 1.348  C05  A1AVY 11 
A1AVY C06  C12 C 0 1 Y N N N N N -39.689 -7.301  8.769  -4.881 0.108  2.228  C06  A1AVY 12 
A1AVY C07  C13 C 0 1 N N N N N N -39.150 -3.916  7.111  -4.558 -2.166 -0.763 C07  A1AVY 13 
A1AVY C12  C14 C 0 1 N N N N N N -39.487 -7.602  3.889  -1.598 1.528  -0.887 C12  A1AVY 14 
A1AVY C16  C15 C 0 1 N N N N N N -39.707 -9.648  5.125  -1.243 1.994  1.467  C16  A1AVY 15 
A1AVY C23  C16 C 0 1 Y N N N N N -33.549 -10.097 2.270  3.545  -1.152 0.112  C23  A1AVY 16 
A1AVY C25  C17 C 0 1 Y N N N N N -35.608 -9.301  1.295  2.608  0.542  -1.311 C25  A1AVY 17 
A1AVY C27  C18 C 0 1 N N N N N N -31.916 -8.468  1.613  3.928  -2.998 -1.286 C27  A1AVY 18 
A1AVY C29  C19 C 0 1 N N N N N N -31.076 -10.455 3.013  4.506  -3.141 1.138  C29  A1AVY 19 
A1AVY C31  C20 C 0 1 N N N N N N -29.644 -9.917  2.976  4.996  -4.557 0.971  C31  A1AVY 20 
A1AVY F08  F1  F 0 1 N N N N N N -39.882 -3.506  6.038  -3.617 -2.098 -1.796 F08  A1AVY 21 
A1AVY F09  F2  F 0 1 N N N N N N -39.546 -3.247  8.229  -4.416 -3.379 -0.081 F09  A1AVY 22 
A1AVY F10  F3  F 0 1 N N N N N N -37.833 -3.693  6.840  -5.847 -2.082 -1.300 F10  A1AVY 23 
A1AVY N03  N1  N 0 1 Y N N N N N -39.289 -6.178  6.272  -3.430 -0.106 -0.084 N03  A1AVY 24 
A1AVY N11  N2  N 0 1 N N N N N N -39.376 -8.241  5.186  -2.237 1.858  0.394  N11  A1AVY 25 
A1AVY N14  N3  N 0 1 N N N N N N -38.800 -9.717  2.838  0.254  2.956  -0.200 N14  A1AVY 26 
A1AVY N28  N4  N 0 1 N N N N N N -32.114 -9.713  2.335  4.025  -2.465 0.076  N28  A1AVY 27 
A1AVY O18  O1  O 0 1 N N N N N N -38.429 -10.135 0.271  2.424  3.829  0.587  O18  A1AVY 28 
A1AVY O19  O2  O 0 1 N N N N N N -38.449 -11.982 1.704  2.057  3.348  -1.839 O19  A1AVY 29 
A1AVY O30  O3  O 0 1 N N N N N N -31.338 -11.469 3.575  4.546  -2.610 2.227  O30  A1AVY 30 
A1AVY S17  S1  S 0 1 N N N N N N -38.037 -10.585 1.603  1.887  3.036  -0.463 S17  A1AVY 31 
A1AVY H131 H1  H 0 0 N N N N N N -38.718 -7.850  1.900  -0.113 2.390  -2.194 H131 A1AVY 32 
A1AVY H132 H2  H 0 0 N N N N N N -37.515 -8.110  3.208  -1.271 3.565  -1.520 H132 A1AVY 33 
A1AVY H152 H3  H 0 0 N N N N N N -37.727 -10.249 4.549  -0.865 4.098  1.168  H152 A1AVY 34 
A1AVY H151 H4  H 0 0 N N N N N N -39.028 -11.390 4.068  0.502  3.201  1.875  H151 A1AVY 35 
A1AVY H211 H5  H 0 0 N N N N N N -36.122 -12.178 3.069  2.890  1.676  1.851  H211 A1AVY 36 
A1AVY H221 H6  H 0 0 N N N N N N -33.684 -11.909 3.443  3.788  -0.586 2.170  H221 A1AVY 37 
A1AVY H262 H7  H 0 0 N N N N N N -33.192 -8.091  -0.076 2.363  -2.166 -2.549 H262 A1AVY 38 
A1AVY H261 H8  H 0 0 N N N N N N -33.557 -7.100  1.377  4.009  -1.561 -2.910 H261 A1AVY 39 
A1AVY H011 H9  H 0 0 N N N N N N -39.752 -9.165  7.693  -3.733 1.885  2.572  H011 A1AVY 40 
A1AVY H051 H10 H 0 0 N N N N N N -39.561 -5.271  9.460  -5.833 -1.699 1.567  H051 A1AVY 41 
A1AVY H061 H11 H 0 0 N N N N N N -39.847 -7.734  9.746  -5.452 0.187  3.141  H061 A1AVY 42 
A1AVY H121 H12 H 0 0 N N N N N N -40.524 -7.682  3.530  -2.364 1.380  -1.648 H121 A1AVY 43 
A1AVY H122 H13 H 0 0 N N N N N N -39.211 -6.541  3.980  -1.014 0.614  -0.776 H122 A1AVY 44 
A1AVY H161 H14 H 0 0 N N N N N N -40.742 -9.771  4.773  -0.663 1.074  1.544  H161 A1AVY 45 
A1AVY H162 H15 H 0 0 N N N N N N -39.604 -10.097 6.124  -1.750 2.185  2.412  H162 A1AVY 46 
A1AVY H251 H16 H 0 0 N N N N N N -36.155 -8.577  0.709  2.274  0.860  -2.287 H251 A1AVY 47 
A1AVY H272 H17 H 0 0 N N N N N N -31.173 -8.607  0.814  3.274  -3.870 -1.299 H272 A1AVY 48 
A1AVY H271 H18 H 0 0 N N N N N N -31.572 -7.682  2.301  4.915  -3.261 -1.668 H271 A1AVY 49 
A1AVY H312 H19 H 0 0 N N N N N N -28.980 -10.601 3.525  4.883  -4.860 -0.070 H312 A1AVY 50 
A1AVY H311 H20 H 0 0 N N N N N N -29.308 -9.840  1.931  6.047  -4.613 1.254  H311 A1AVY 51 
A1AVY H313 H21 H 0 0 N N N N N N -29.614 -8.922  3.445  4.412  -5.220 1.609  H313 A1AVY 52 
# 
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 
A1AVY C02 C01  DOUB Y N 1  
A1AVY C04 N03  DOUB Y N 2  
A1AVY C06 C05  DOUB Y N 3  
A1AVY C05 C04  SING Y N 4  
A1AVY C07 C04  SING N N 5  
A1AVY F08 C07  SING N N 6  
A1AVY F09 C07  SING N N 7  
A1AVY F10 C07  SING N N 8  
A1AVY N03 C02  SING Y N 9  
A1AVY N11 C02  SING N N 10 
A1AVY C12 N11  SING N N 11 
A1AVY C13 C12  SING N N 12 
A1AVY N14 C13  SING N N 13 
A1AVY C16 C15  SING N N 14 
A1AVY C15 N14  SING N N 15 
A1AVY S17 N14  SING N N 16 
A1AVY O18 S17  DOUB N N 17 
A1AVY O19 S17  DOUB N N 18 
A1AVY C20 S17  SING N N 19 
A1AVY C21 C20  DOUB Y N 20 
A1AVY C22 C21  SING Y N 21 
A1AVY C23 C22  DOUB Y N 22 
A1AVY C24 C23  SING Y N 23 
A1AVY C25 C24  DOUB Y N 24 
A1AVY C26 C24  SING N N 25 
A1AVY C27 C26  SING N N 26 
A1AVY N28 C27  SING N N 27 
A1AVY C29 N28  SING N N 28 
A1AVY O30 C29  DOUB N N 29 
A1AVY C31 C29  SING N N 30 
A1AVY C01 C06  SING Y N 31 
A1AVY N11 C16  SING N N 32 
A1AVY C20 C25  SING Y N 33 
A1AVY C23 N28  SING N N 34 
A1AVY C13 H131 SING N N 35 
A1AVY C13 H132 SING N N 36 
A1AVY C15 H152 SING N N 37 
A1AVY C15 H151 SING N N 38 
A1AVY C21 H211 SING N N 39 
A1AVY C22 H221 SING N N 40 
A1AVY C26 H262 SING N N 41 
A1AVY C26 H261 SING N N 42 
A1AVY C01 H011 SING N N 43 
A1AVY C05 H051 SING N N 44 
A1AVY C06 H061 SING N N 45 
A1AVY C12 H121 SING N N 46 
A1AVY C12 H122 SING N N 47 
A1AVY C16 H161 SING N N 48 
A1AVY C16 H162 SING N N 49 
A1AVY C25 H251 SING N N 50 
A1AVY C27 H272 SING N N 51 
A1AVY C27 H271 SING N N 52 
A1AVY C31 H312 SING N N 53 
A1AVY C31 H311 SING N N 54 
A1AVY C31 H313 SING N N 55 
# 
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 
A1AVY SMILES           ACDLabs              12.01 "O=S(=O)(c1cc2CCN(C(C)=O)c2cc1)N1CCN(CC1)c1cccc(n1)C(F)(F)F"                                                                                  
A1AVY InChI            InChI                1.06  "InChI=1S/C20H21F3N4O3S/c1-14(28)27-8-7-15-13-16(5-6-17(15)27)31(29,30)26-11-9-25(10-12-26)19-4-2-3-18(24-19)20(21,22)23/h2-6,13H,7-12H2,1H3" 
A1AVY InChIKey         InChI                1.06  LPPSOZAQNMLFLJ-UHFFFAOYSA-N                                                                                                                   
A1AVY SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cccc(n4)C(F)(F)F"                                                                                
A1AVY SMILES           CACTVS               3.385 "CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cccc(n4)C(F)(F)F"                                                                                
A1AVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cccc(n4)C(F)(F)F"                                                                                  
A1AVY SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cccc(n4)C(F)(F)F"                                                                                  
# 
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 
A1AVY "SYSTEMATIC NAME" ACDLabs              12.01 "1-(5-{4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one" 
A1AVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[5-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AVY "Create component" 2024-06-24 RCSB 
A1AVY "Initial release"  2025-02-12 RCSB 
# 
