data_WXO
# 
_chem_comp.id                                    WXO 
_chem_comp.name                                  "6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 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                     2022-10-21 
_chem_comp.pdbx_modified_date                    2022-11-04 
_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                        324.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WXO 
_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        7FRA 
_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.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 
WXO C18  C1  C 0 1 N N N -45.834 -33.434 1.221  2.277  1.671  -1.711 C18  WXO 1  
WXO C17  C2  C 0 1 N N N -45.740 -32.113 1.978  3.026  0.417  -1.640 C17  WXO 2  
WXO C11  C3  C 0 1 Y N N -48.512 -29.146 4.458  -2.190 -0.080 1.010  C11  WXO 3  
WXO C20  C4  C 0 1 N N N -43.813 -33.247 -0.298 1.934  2.499  0.524  C20  WXO 4  
WXO C19  C5  C 0 1 N N N -44.484 -34.028 0.825  2.740  2.734  -0.720 C19  WXO 5  
WXO C02  C6  C 0 1 N N N -49.646 -29.130 6.749  -4.389 0.484  0.326  C02  WXO 6  
WXO C04  C7  C 0 1 N N N -47.194 -29.551 6.570  -2.904 -0.198 -1.357 C04  WXO 7  
WXO C06  C8  C 0 1 Y N N -47.294 -29.411 5.052  -1.864 -0.366 -0.328 C06  WXO 8  
WXO C07  C9  C 0 1 Y N N -46.136 -29.553 4.251  -0.576 -0.796 -0.645 C07  WXO 9  
WXO C08  C10 C 0 1 Y N N -46.286 -29.398 2.874  0.337  -0.924 0.389  C08  WXO 10 
WXO C09  C11 C 0 1 Y N N -47.554 -29.141 2.338  -0.054 -0.625 1.683  C09  WXO 11 
WXO C21  C12 C 0 1 N N N -42.822 -32.183 0.198  2.739  1.667  1.553  C21  WXO 12 
WXO C22  C13 C 0 1 N N N -43.211 -31.654 1.564  3.558  0.571  0.827  C22  WXO 13 
WXO N03  N1  N 0 1 N N N -48.372 -29.409 7.363  -4.127 0.224  -0.965 N03  WXO 14 
WXO N10  N2  N 0 1 Y N N -48.615 -29.020 3.117  -1.278 -0.214 1.957  N10  WXO 15 
WXO N12  N3  N 0 1 N N N -49.734 -28.999 5.297  -3.474 0.347  1.300  N12  WXO 16 
WXO N16  N4  N 0 1 N N N -44.605 -31.273 1.612  2.889  -0.113 -0.242 N16  WXO 17 
WXO O01  O1  O 0 1 N N N -50.616 -29.014 7.417  -5.505 0.862  0.626  O01  WXO 18 
WXO O05  O2  O 0 1 N N N -46.152 -29.777 7.090  -2.670 -0.433 -2.527 O05  WXO 19 
WXO O14  O3  O 0 1 N N N -43.676 -28.908 2.320  2.473  -2.014 1.276  O14  WXO 20 
WXO O15  O4  O 0 1 N N N -45.049 -28.933 0.489  1.929  -2.194 -1.157 O15  WXO 21 
WXO S13  S1  S 0 1 N N N -44.855 -29.590 1.783  1.981  -1.464 0.061  S13  WXO 22 
WXO H182 H1  H 0 0 N N N -46.418 -33.265 0.305  2.370  2.074  -2.720 H182 WXO 23 
WXO H181 H2  H 0 0 N N N -46.356 -34.161 1.860  1.225  1.458  -1.520 H181 WXO 24 
WXO H172 H3  H 0 0 N N N -46.662 -31.544 1.787  2.613  -0.300 -2.350 H172 WXO 25 
WXO H171 H4  H 0 0 N N N -45.665 -32.339 3.052  4.076  0.600  -1.867 H171 WXO 26 
WXO H202 H5  H 0 0 N N N -44.595 -32.746 -0.888 1.669  3.459  0.968  H202 WXO 27 
WXO H201 H6  H 0 0 N N N -43.269 -33.957 -0.938 1.021  1.961  0.264  H201 WXO 28 
WXO H192 H7  H 0 0 N N N -44.638 -35.065 0.491  3.803  2.616  -0.509 H192 WXO 29 
WXO H191 H8  H 0 0 N N N -43.823 -34.021 1.704  2.541  3.731  -1.115 H191 WXO 30 
WXO H071 H9  H 0 0 N N N -45.174 -29.773 4.689  -0.299 -1.023 -1.664 H071 WXO 31 
WXO H091 H10 H 0 0 N N N -47.667 -29.040 1.269  0.660  -0.726 2.487  H091 WXO 32 
WXO H212 H11 H 0 0 N N N -41.819 -32.630 0.261  3.417  2.324  2.097  H212 WXO 33 
WXO H211 H12 H 0 0 N N N -42.807 -31.348 -0.518 2.051  1.198  2.256  H211 WXO 34 
WXO H222 H13 H 0 0 N N N -43.029 -32.437 2.315  4.460  1.031  0.424  H222 WXO 35 
WXO H221 H14 H 0 0 N N N -42.593 -30.774 1.795  3.863  -0.171 1.566  H221 WXO 36 
WXO H031 H15 H 0 0 N N N -48.313 -29.504 8.357  -4.826 0.340  -1.627 H031 WXO 37 
WXO H121 H16 H 0 0 N N N -50.616 -28.810 4.865  -3.717 0.548  2.217  H121 WXO 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 
WXO C20 C21  SING N N 1  
WXO C20 C19  SING N N 2  
WXO C21 C22  SING N N 3  
WXO O15 S13  DOUB N N 4  
WXO C19 C18  SING N N 5  
WXO C18 C17  SING N N 6  
WXO C22 N16  SING N N 7  
WXO N16 S13  SING N N 8  
WXO N16 C17  SING N N 9  
WXO S13 O14  DOUB N N 10 
WXO S13 C08  SING N N 11 
WXO C09 C08  DOUB Y N 12 
WXO C09 N10  SING Y N 13 
WXO C08 C07  SING Y N 14 
WXO N10 C11  DOUB Y N 15 
WXO C07 C06  DOUB Y N 16 
WXO C11 C06  SING Y N 17 
WXO C11 N12  SING N N 18 
WXO C06 C04  SING N N 19 
WXO N12 C02  SING N N 20 
WXO C04 O05  DOUB N N 21 
WXO C04 N03  SING N N 22 
WXO C02 N03  SING N N 23 
WXO C02 O01  DOUB N N 24 
WXO C18 H182 SING N N 25 
WXO C18 H181 SING N N 26 
WXO C17 H172 SING N N 27 
WXO C17 H171 SING N N 28 
WXO C20 H202 SING N N 29 
WXO C20 H201 SING N N 30 
WXO C19 H192 SING N N 31 
WXO C19 H191 SING N N 32 
WXO C07 H071 SING N N 33 
WXO C09 H091 SING N N 34 
WXO C21 H212 SING N N 35 
WXO C21 H211 SING N N 36 
WXO C22 H222 SING N N 37 
WXO C22 H221 SING N N 38 
WXO N03 H031 SING N N 39 
WXO N12 H121 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 
WXO SMILES           ACDLabs              12.01 "O=S(=O)(c1cc2C(=O)NC(=O)Nc2nc1)N1CCCCCC1"                                                                                
WXO InChI            InChI                1.06  "InChI=1S/C13H16N4O4S/c18-12-10-7-9(8-14-11(10)15-13(19)16-12)22(20,21)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,14,15,16,18,19)" 
WXO InChIKey         InChI                1.06  LLNQFWFHQRNMTN-UHFFFAOYSA-N                                                                                               
WXO SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=O)c2cc(cnc2N1)[S](=O)(=O)N3CCCCCC3"                                                                              
WXO SMILES           CACTVS               3.385 "O=C1NC(=O)c2cc(cnc2N1)[S](=O)(=O)N3CCCCCC3"                                                                              
WXO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cnc2c1C(=O)NC(=O)N2)S(=O)(=O)N3CCCCCC3"                                                                              
WXO SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cnc2c1C(=O)NC(=O)N2)S(=O)(=O)N3CCCCCC3"                                                                              
# 
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 
WXO "SYSTEMATIC NAME" ACDLabs              12.01 "6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione"  
WXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(azepan-1-ylsulfonyl)-1~{H}-pyrido[2,3-d]pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WXO "Create component" 2022-10-21 RCSB 
WXO "Initial release"  2022-11-09 RCSB 
# 
