data_NXO
# 
_chem_comp.id                                    NXO 
_chem_comp.name                                  "8-[4-(2-fluorophenyl)phenyl]-3,4-dihydro-1,2$l^{6},3-benzoxathiazine 2,2-dioxide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 F N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-19 
_chem_comp.pdbx_modified_date                    2024-02-02 
_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                        355.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NXO 
_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        8I0B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
NXO C11 C1  C 0 1 Y N N N N N 17.308 -19.463 -20.715 -0.109 -1.110 -0.156 C11  NXO 1  
NXO C12 C2  C 0 1 Y N N N N N 17.741 -19.502 -19.398 0.823  -1.804 0.615  C12  NXO 2  
NXO C13 C3  C 0 1 Y N N N N N 16.860 -19.530 -18.324 2.152  -1.445 0.577  C13  NXO 3  
NXO O23 O1  O 0 1 N N N N N N 16.564 -16.620 -24.765 -2.595 3.007  0.711  O23  NXO 4  
NXO C01 C4  C 0 1 Y N N N N N 12.756 -20.522 -16.165 5.977  0.514  -1.530 C01  NXO 5  
NXO C02 C5  C 0 1 Y N N N N N 13.592 -20.546 -17.277 4.644  0.154  -1.497 C02  NXO 6  
NXO C03 C6  C 0 1 Y N N N N N 14.604 -19.595 -17.429 3.997  -0.001 -0.274 C03  NXO 7  
NXO C04 C7  C 0 1 Y N N N N N 14.724 -18.639 -16.431 4.700  0.209  0.914  C04  NXO 8  
NXO C05 C8  C 0 1 Y N N N N N 13.897 -18.608 -15.325 6.034  0.570  0.868  C05  NXO 9  
NXO C06 C9  C 0 1 Y N N N N N 12.899 -19.547 -15.192 6.670  0.721  -0.351 C06  NXO 10 
NXO C08 C10 C 0 1 Y N N N N N 15.481 -19.572 -18.527 2.566  -0.387 -0.233 C08  NXO 11 
NXO C09 C11 C 0 1 Y N N N N N 15.043 -19.525 -19.845 1.634  0.306  -1.004 C09  NXO 12 
NXO C10 C12 C 0 1 Y N N N N N 15.929 -19.490 -20.927 0.304  -0.053 -0.966 C10  NXO 13 
NXO C14 C13 C 0 1 Y N N N N N 18.262 -19.390 -21.747 -1.539 -1.501 -0.120 C14  NXO 14 
NXO C15 C14 C 0 1 Y N N N N N 19.230 -20.387 -21.907 -1.894 -2.832 -0.297 C15  NXO 15 
NXO C16 C15 C 0 1 Y N N N N N 20.219 -20.290 -22.930 -3.225 -3.194 -0.263 C16  NXO 16 
NXO C17 C16 C 0 1 Y N N N N N 20.274 -19.181 -23.775 -4.193 -2.231 -0.062 C17  NXO 17 
NXO C18 C17 C 0 1 Y N N N N N 19.344 -18.139 -23.620 -3.852 -0.894 0.109  C18  NXO 18 
NXO C19 C18 C 0 1 Y N N N N N 18.342 -18.237 -22.605 -2.526 -0.519 0.099  C19  NXO 19 
NXO C25 C19 C 0 1 N N N N N N 19.460 -16.908 -24.577 -4.996 0.077  0.281  C25  NXO 20 
NXO F07 F1  F 0 1 N N N N N N 15.675 -17.679 -16.503 4.079  0.061  2.105  F07  NXO 21 
NXO N24 N1  N 0 1 N N N N N N 18.752 -15.711 -24.248 -4.474 1.383  0.708  N24  NXO 22 
NXO O20 O2  O 0 1 N N N N N N 17.362 -17.181 -22.428 -2.069 0.744  0.285  O20  NXO 23 
NXO O22 O3  O 0 1 N N N N N N 16.600 -14.888 -23.020 -3.276 1.870  -1.412 O22  NXO 24 
NXO S21 S1  S 0 1 N N N N N N 17.265 -16.062 -23.596 -3.050 1.870  -0.009 S21  NXO 25 
NXO H1  H1  H 0 0 N N N N N N 18.803 -19.511 -19.200 0.502  -2.623 1.243  H121 NXO 26 
NXO H2  H2  H 0 0 N N N N N N 17.249 -19.519 -17.317 2.874  -1.982 1.175  H131 NXO 27 
NXO H3  H3  H 0 0 N N N N N N 11.987 -21.273 -16.059 6.480  0.630  -2.478 H011 NXO 28 
NXO H4  H4  H 0 0 N N N N N N 13.457 -21.308 -18.031 4.105  -0.007 -2.419 H021 NXO 29 
NXO H5  H5  H 0 0 N N N N N N 14.033 -17.850 -14.568 6.580  0.733  1.785  H051 NXO 30 
NXO H6  H6  H 0 0 N N N N N N 12.236 -19.524 -14.340 7.713  0.998  -0.382 H061 NXO 31 
NXO H7  H7  H 0 0 N N N N N N 13.981 -19.515 -20.041 1.954  1.125  -1.631 H091 NXO 32 
NXO H8  H8  H 0 0 N N N N N N 15.542 -19.484 -21.935 -0.417 0.484  -1.563 H101 NXO 33 
NXO H9  H9  H 0 0 N N N N N N 19.228 -21.242 -21.247 -1.132 -3.580 -0.461 H151 NXO 34 
NXO H10 H10 H 0 0 N N N N N N 20.937 -21.088 -23.053 -3.509 -4.228 -0.394 H161 NXO 35 
NXO H11 H11 H 0 0 N N N N N N 21.029 -19.124 -24.545 -5.233 -2.521 -0.041 H171 NXO 36 
NXO H12 H12 H 0 0 N N N N N N 19.104 -17.233 -25.566 -5.523 0.189  -0.666 H252 NXO 37 
NXO H13 H13 H 0 0 N N N N N N 20.527 -16.646 -24.639 -5.684 -0.304 1.037  H251 NXO 38 
NXO H14 H14 H 0 0 N N N N N N 19.285 -15.187 -23.584 -4.930 1.929  1.368  H241 NXO 39 
# 
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 
NXO O23 S21 DOUB N N 1  
NXO C25 N24 SING N N 2  
NXO C25 C18 SING N N 3  
NXO N24 S21 SING N N 4  
NXO C17 C18 DOUB Y N 5  
NXO C17 C16 SING Y N 6  
NXO C18 C19 SING Y N 7  
NXO S21 O22 DOUB N N 8  
NXO S21 O20 SING N N 9  
NXO C16 C15 DOUB Y N 10 
NXO C19 O20 SING N N 11 
NXO C19 C14 DOUB Y N 12 
NXO C15 C14 SING Y N 13 
NXO C14 C11 SING N N 14 
NXO C10 C11 DOUB Y N 15 
NXO C10 C09 SING Y N 16 
NXO C11 C12 SING Y N 17 
NXO C09 C08 DOUB Y N 18 
NXO C12 C13 DOUB Y N 19 
NXO C08 C13 SING Y N 20 
NXO C08 C03 SING N N 21 
NXO C03 C02 DOUB Y N 22 
NXO C03 C04 SING Y N 23 
NXO C02 C01 SING Y N 24 
NXO F07 C04 SING N N 25 
NXO C04 C05 DOUB Y N 26 
NXO C01 C06 DOUB Y N 27 
NXO C05 C06 SING Y N 28 
NXO C12 H1  SING N N 29 
NXO C13 H2  SING N N 30 
NXO C01 H3  SING N N 31 
NXO C02 H4  SING N N 32 
NXO C05 H5  SING N N 33 
NXO C06 H6  SING N N 34 
NXO C09 H7  SING N N 35 
NXO C10 H8  SING N N 36 
NXO C15 H9  SING N N 37 
NXO C16 H10 SING N N 38 
NXO C17 H11 SING N N 39 
NXO C25 H12 SING N N 40 
NXO C25 H13 SING N N 41 
NXO N24 H14 SING N N 42 
# 
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 
NXO InChI            InChI                1.06  "InChI=1S/C19H14FNO3S/c20-18-7-2-1-5-16(18)13-8-10-14(11-9-13)17-6-3-4-15-12-21-25(22,23)24-19(15)17/h1-11,21H,12H2" 
NXO InChIKey         InChI                1.06  ICOQPOKTWUAKMT-UHFFFAOYSA-N                                                                                          
NXO SMILES_CANONICAL CACTVS               3.385 "Fc1ccccc1c2ccc(cc2)c3cccc4CN[S](=O)(=O)Oc34"                                                                        
NXO SMILES           CACTVS               3.385 "Fc1ccccc1c2ccc(cc2)c3cccc4CN[S](=O)(=O)Oc34"                                                                        
NXO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2ccc(cc2)c3cccc4c3OS(=O)(=O)NC4)F"                                                                      
NXO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2ccc(cc2)c3cccc4c3OS(=O)(=O)NC4)F"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           NXO 
_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        "8-[4-(2-fluorophenyl)phenyl]-3,4-dihydro-1,2$l^{6},3-benzoxathiazine 2,2-dioxide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NXO "Create component" 2023-01-19 PDBJ 
NXO "Initial release"  2024-02-07 RCSB 
# 
