data_A1D8Y
# 
_chem_comp.id                                    A1D8Y 
_chem_comp.name                                  GSK-1292263 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-07 
_chem_comp.pdbx_modified_date                    2024-11-11 
_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                        456.558 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8Y 
_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        8ZRK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D8Y C10  C1  C 0 1 N N N N N N 168.578 162.244 133.679 -4.378 1.721  1.566  C10  A1D8Y 1  
A1D8Y C15  C2  C 0 1 Y N N N N N 166.383 163.917 129.665 0.968  2.068  -1.391 C15  A1D8Y 2  
A1D8Y C17  C3  C 0 1 Y N N N N N 165.061 165.853 129.134 2.663  0.811  -0.261 C17  A1D8Y 3  
A1D8Y C20  C4  C 0 1 Y N N N N N 163.300 167.024 126.120 6.306  0.297  -1.032 C20  A1D8Y 4  
A1D8Y C21  C5  C 0 1 Y N N N N N 163.168 168.363 126.392 6.694  -0.511 0.022  C21  A1D8Y 5  
A1D8Y C26  C6  C 0 1 Y N N N N N 163.674 168.865 127.570 5.776  -0.891 0.984  C26  A1D8Y 6  
A1D8Y C01  C7  C 0 1 N N N N N N 172.755 157.468 138.823 -5.799 -3.999 -0.959 C01  A1D8Y 7  
A1D8Y C02  C8  C 0 1 N N N N N N 172.721 157.993 137.393 -7.044 -3.112 -0.885 C02  A1D8Y 8  
A1D8Y C03  C9  C 0 1 N N N N N N 173.864 158.961 137.154 -8.129 -3.823 -0.074 C03  A1D8Y 9  
A1D8Y C04  C10 C 0 1 Y N N N N N 171.389 158.645 137.082 -6.691 -1.808 -0.217 C04  A1D8Y 10 
A1D8Y N05  N1  N 0 1 Y N N N N N 170.461 158.862 137.973 -6.223 -1.663 0.987  N05  A1D8Y 11 
A1D8Y O06  O1  O 0 1 Y N N N N N 169.426 159.449 137.328 -6.041 -0.490 1.234  O06  A1D8Y 12 
A1D8Y C07  C11 C 0 1 Y N N N N N 169.764 159.557 136.053 -6.387 0.255  0.175  C07  A1D8Y 13 
A1D8Y N08  N2  N 0 1 N N N N N N 168.952 160.156 135.043 -6.321 1.623  0.077  N08  A1D8Y 14 
A1D8Y C09  C12 C 0 1 N N N N N N 169.564 161.394 134.440 -5.805 2.215  1.318  C09  A1D8Y 15 
A1D8Y C11  C13 C 0 1 N N N N N N 167.555 161.467 133.034 -3.493 2.119  0.382  C11  A1D8Y 16 
A1D8Y C12  C14 C 0 1 N N N N N N 167.180 162.160 131.738 -2.079 1.576  0.596  C12  A1D8Y 17 
A1D8Y O13  O2  O 0 1 N N N N N N 166.841 163.485 132.016 -1.225 2.046  -0.450 O13  A1D8Y 18 
A1D8Y C14  C15 C 0 1 Y N N N N N 166.262 164.244 130.998 0.075  1.652  -0.408 C14  A1D8Y 19 
A1D8Y C16  C16 C 0 1 Y N N N N N 165.773 164.738 128.746 2.281  1.639  -1.314 C16  A1D8Y 20 
A1D8Y C18  C17 C 0 1 Y N N N N N 164.437 166.685 128.210 4.069  0.350  -0.162 C18  A1D8Y 21 
A1D8Y C19  C18 C 0 1 Y N N N N N 163.924 166.190 127.022 4.999  0.729  -1.128 C19  A1D8Y 22 
A1D8Y S22  S1  S 0 1 N N N N N N 162.348 169.437 125.179 8.365  -1.059 0.138  S22  A1D8Y 23 
A1D8Y C23  C19 C 0 1 N N N N N N 160.580 169.083 125.014 9.196  0.225  1.113  C23  A1D8Y 24 
A1D8Y O24  O3  O 0 1 N N N N N N 162.539 170.847 125.498 8.285  -2.272 0.875  O24  A1D8Y 25 
A1D8Y O25  O4  O 0 1 N N N N N N 163.014 169.315 123.892 8.832  -1.047 -1.204 O25  A1D8Y 26 
A1D8Y C27  C20 C 0 1 Y N N N N N 164.301 168.033 128.476 4.466  -0.465 0.897  C27  A1D8Y 27 
A1D8Y N28  N3  N 0 1 Y N N N N N 164.984 166.102 130.420 1.785  0.444  0.664  N28  A1D8Y 28 
A1D8Y C29  C21 C 0 1 Y N N N N N 165.550 165.366 131.354 0.527  0.830  0.615  C29  A1D8Y 29 
A1D8Y C30  C22 C 0 1 N N N N N N 167.972 160.128 132.704 -4.079 1.530  -0.905 C30  A1D8Y 30 
A1D8Y C31  C23 C 0 1 N N N N N N 168.401 159.314 133.916 -5.515 2.030  -1.081 C31  A1D8Y 31 
A1D8Y N32  N4  N 0 1 Y N N N N N 170.975 159.070 135.910 -6.799 -0.584 -0.760 N32  A1D8Y 32 
A1D8Y H101 H1  H 0 0 N N N N N N 169.123 162.813 132.912 -3.990 2.172  2.479  H101 A1D8Y 33 
A1D8Y H102 H2  H 0 0 N N N N N N 168.099 162.941 134.382 -4.382 0.636  1.669  H102 A1D8Y 34 
A1D8Y H151 H3  H 0 0 N N N N N N 166.938 163.045 129.352 0.643  2.707  -2.199 H151 A1D8Y 35 
A1D8Y H201 H4  H 0 0 N N N N N N 162.913 166.623 125.195 7.029  0.594  -1.778 H201 A1D8Y 36 
A1D8Y H261 H5  H 0 0 N N N N N N 163.580 169.919 127.787 6.084  -1.522 1.804  H261 A1D8Y 37 
A1D8Y H011 H6  H 0 0 N N N N N N 173.731 157.001 139.020 -6.054 -4.943 -1.442 H011 A1D8Y 38 
A1D8Y H012 H7  H 0 0 N N N N N N 172.600 158.302 139.523 -5.026 -3.493 -1.536 H012 A1D8Y 39 
A1D8Y H013 H8  H 0 0 N N N N N N 171.958 156.722 138.959 -5.431 -4.194 0.048  H013 A1D8Y 40 
A1D8Y H021 H9  H 0 0 N N N N N N 172.850 157.138 136.714 -7.411 -2.917 -1.892 H021 A1D8Y 41 
A1D8Y H031 H10 H 0 0 N N N N N N 174.819 158.466 137.386 -7.761 -4.019 0.933  H031 A1D8Y 42 
A1D8Y H033 H11 H 0 0 N N N N N N 173.862 159.278 136.101 -9.016 -3.191 -0.021 H033 A1D8Y 43 
A1D8Y H032 H12 H 0 0 N N N N N N 173.740 159.841 137.802 -8.384 -4.767 -0.557 H032 A1D8Y 44 
A1D8Y H092 H13 H 0 0 N N N N N N 170.363 161.086 133.750 -6.442 1.921  2.153  H092 A1D8Y 45 
A1D8Y H091 H14 H 0 0 N N N N N N 169.993 162.001 135.251 -5.803 3.301  1.229  H091 A1D8Y 46 
A1D8Y H111 H15 H 0 0 N N N N N N 166.664 161.426 133.678 -3.458 3.205  0.302  H111 A1D8Y 47 
A1D8Y H121 H16 H 0 0 N N N N N N 166.321 161.647 131.280 -1.699 1.921  1.558  H121 A1D8Y 48 
A1D8Y H122 H17 H 0 0 N N N N N N 168.034 162.135 131.045 -2.102 0.487  0.584  H122 A1D8Y 49 
A1D8Y H161 H18 H 0 0 N N N N N N 165.854 164.504 127.695 3.001  1.942  -2.060 H161 A1D8Y 50 
A1D8Y H191 H19 H 0 0 N N N N N N 164.014 165.137 126.800 4.698  1.361  -1.951 H191 A1D8Y 51 
A1D8Y H232 H20 H 0 0 N N N N N N 160.093 169.180 125.996 10.247 -0.036 1.237  H232 A1D8Y 52 
A1D8Y H233 H21 H 0 0 N N N N N N 160.128 169.796 124.309 9.117  1.181  0.597  H233 A1D8Y 53 
A1D8Y H231 H22 H 0 0 N N N N N N 160.445 168.058 124.637 8.723  0.300  2.093  H231 A1D8Y 54 
A1D8Y H271 H23 H 0 0 N N N N N N 164.688 168.439 129.399 3.750  -0.762 1.649  H271 A1D8Y 55 
A1D8Y H291 H24 H 0 0 N N N N N N 165.456 165.642 132.394 -0.161 0.504  1.381  H291 A1D8Y 56 
A1D8Y H302 H25 H 0 0 N N N N N N 167.132 159.611 132.216 -3.477 1.846  -1.757 H302 A1D8Y 57 
A1D8Y H301 H26 H 0 0 N N N N N N 168.820 160.189 132.006 -4.078 0.442  -0.840 H301 A1D8Y 58 
A1D8Y H311 H27 H 0 0 N N N N N N 167.528 158.760 134.290 -5.940 1.602  -1.988 H311 A1D8Y 59 
A1D8Y H312 H28 H 0 0 N N N N N N 169.179 158.603 133.600 -5.514 3.117  -1.159 H312 A1D8Y 60 
# 
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 
A1D8Y O25 S22  DOUB N N 1  
A1D8Y C23 S22  SING N N 2  
A1D8Y S22 O24  DOUB N N 3  
A1D8Y S22 C21  SING N N 4  
A1D8Y C20 C21  DOUB Y N 5  
A1D8Y C20 C19  SING Y N 6  
A1D8Y C21 C26  SING Y N 7  
A1D8Y C19 C18  DOUB Y N 8  
A1D8Y C26 C27  DOUB Y N 9  
A1D8Y C18 C27  SING Y N 10 
A1D8Y C18 C17  SING N N 11 
A1D8Y C16 C17  DOUB Y N 12 
A1D8Y C16 C15  SING Y N 13 
A1D8Y C17 N28  SING Y N 14 
A1D8Y C15 C14  DOUB Y N 15 
A1D8Y N28 C29  DOUB Y N 16 
A1D8Y C14 C29  SING Y N 17 
A1D8Y C14 O13  SING N N 18 
A1D8Y C12 O13  SING N N 19 
A1D8Y C12 C11  SING N N 20 
A1D8Y C30 C11  SING N N 21 
A1D8Y C30 C31  SING N N 22 
A1D8Y C11 C10  SING N N 23 
A1D8Y C10 C09  SING N N 24 
A1D8Y C31 N08  SING N N 25 
A1D8Y C09 N08  SING N N 26 
A1D8Y N08 C07  SING N N 27 
A1D8Y N32 C07  DOUB Y N 28 
A1D8Y N32 C04  SING Y N 29 
A1D8Y C07 O06  SING Y N 30 
A1D8Y C04 C02  SING N N 31 
A1D8Y C04 N05  DOUB Y N 32 
A1D8Y C03 C02  SING N N 33 
A1D8Y O06 N05  SING Y N 34 
A1D8Y C02 C01  SING N N 35 
A1D8Y C10 H101 SING N N 36 
A1D8Y C10 H102 SING N N 37 
A1D8Y C15 H151 SING N N 38 
A1D8Y C20 H201 SING N N 39 
A1D8Y C26 H261 SING N N 40 
A1D8Y C01 H011 SING N N 41 
A1D8Y C01 H012 SING N N 42 
A1D8Y C01 H013 SING N N 43 
A1D8Y C02 H021 SING N N 44 
A1D8Y C03 H031 SING N N 45 
A1D8Y C03 H033 SING N N 46 
A1D8Y C03 H032 SING N N 47 
A1D8Y C09 H092 SING N N 48 
A1D8Y C09 H091 SING N N 49 
A1D8Y C11 H111 SING N N 50 
A1D8Y C12 H121 SING N N 51 
A1D8Y C12 H122 SING N N 52 
A1D8Y C16 H161 SING N N 53 
A1D8Y C19 H191 SING N N 54 
A1D8Y C23 H232 SING N N 55 
A1D8Y C23 H233 SING N N 56 
A1D8Y C23 H231 SING N N 57 
A1D8Y C27 H271 SING N N 58 
A1D8Y C29 H291 SING N N 59 
A1D8Y C30 H302 SING N N 60 
A1D8Y C30 H301 SING N N 61 
A1D8Y C31 H311 SING N N 62 
A1D8Y C31 H312 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 
A1D8Y InChI            InChI                1.06  "InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3" 
A1D8Y InChIKey         InChI                1.06  AYJRTVVIBJSSKN-UHFFFAOYSA-N                                                                                                                                
A1D8Y SMILES_CANONICAL CACTVS               3.385 "CC(C)c1noc(n1)N2CCC(CC2)COc3ccc(nc3)c4ccc(cc4)[S](C)(=O)=O"                                                                                               
A1D8Y SMILES           CACTVS               3.385 "CC(C)c1noc(n1)N2CCC(CC2)COc3ccc(nc3)c4ccc(cc4)[S](C)(=O)=O"                                                                                               
A1D8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1nc(on1)N2CCC(CC2)COc3ccc(nc3)c4ccc(cc4)S(=O)(=O)C"                                                                                                 
A1D8Y SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1nc(on1)N2CCC(CC2)COc3ccc(nc3)c4ccc(cc4)S(=O)(=O)C"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1D8Y 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8Y "Create component" 2024-06-07 PDBC 
A1D8Y "Initial release"  2024-06-19 RCSB 
A1D8Y "Modify name"      2024-11-11 PDBC 
# 
