data_Y0M
# 
_chem_comp.id                                    Y0M 
_chem_comp.name                                  "8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 F N2 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-20 
_chem_comp.pdbx_modified_date                    2023-12-01 
_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                        404.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y0M 
_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        8FJI 
_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_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 
Y0M N1   N1  N 0 1 Y N N N N N -20.367 0.767  -7.124  -4.473 -1.917 0.925  N1   Y0M 1  
Y0M C4   C1  C 0 1 Y N N N N N -22.662 0.978  -7.500  -2.851 -0.396 0.135  C4   Y0M 2  
Y0M C5   C2  C 0 1 Y N N N N N -21.594 0.840  -6.654  -4.126 -0.677 0.626  C5   Y0M 3  
Y0M C6   C3  C 0 1 N N N N N N -20.768 0.520  -4.477  -6.308 -0.022 1.303  C6   Y0M 4  
Y0M C7   C4  C 0 1 Y N N N N N -20.137 0.827  -8.423  -3.636 -2.927 0.774  C7   Y0M 5  
Y0M C8   C5  C 0 1 Y N N N N N -21.163 0.964  -9.344  -2.358 -2.725 0.294  C8   Y0M 6  
Y0M C10  C6  C 0 1 Y N N N N N -26.423 -0.350 -8.742  0.809  1.085  0.027  C10  Y0M 7  
Y0M C13  C7  C 0 1 N N N N N N -27.220 -2.029 -7.245  0.838  2.362  2.033  C13  Y0M 8  
Y0M N    N2  N 0 1 N N N N N N -23.958 1.042  -6.860  -2.485 0.917  -0.181 N    Y0M 9  
Y0M C    C8  C 0 1 Y N N N N N -26.584 -0.588 -11.125 2.591  -0.471 -0.392 C    Y0M 10 
Y0M O    O1  O 0 1 N N N N N N -27.207 -0.603 -13.889 3.944  -2.178 0.947  O    Y0M 11 
Y0M C1   C9  C 0 1 Y N N N N N -25.952 0.628  -11.350 1.882  -0.994 -1.457 C1   Y0M 12 
Y0M C11  C10 C 0 1 Y N N N N N -26.817 -1.094 -9.823  2.057  0.569  0.354  C11  Y0M 13 
Y0M C12  C11 C 0 1 N N N N N N -28.096 -2.439 -8.414  2.366  2.356  1.892  C12  Y0M 14 
Y0M C2   C12 C 0 1 Y N N N N N -25.554 1.385  -10.253 0.641  -0.480 -1.783 C2   Y0M 15 
Y0M C3   C13 C 0 1 Y N N N N N -25.793 0.893  -8.977  0.104  0.557  -1.044 C3   Y0M 16 
Y0M C9   C14 C 0 1 Y N N N N N -22.470 1.041  -8.873  -1.949 -1.440 -0.034 C9   Y0M 17 
Y0M O1   O2  O 0 1 N N N N N N -26.457 2.124  -6.505  -1.964 0.423  -2.543 O1   Y0M 18 
Y0M O2   O3  O 0 1 N N N N N N -21.876 0.781  -5.286  -5.019 0.331  0.797  O2   Y0M 19 
Y0M O3   O4  O 0 1 N N N N N N -24.720 3.304  -8.187  -1.324 2.621  -1.538 O3   Y0M 20 
Y0M O4   O5  O 0 1 N N N N N N -27.462 -2.348 -9.647  2.766  1.071  1.402  O4   Y0M 21 
Y0M O5   O6  O 0 1 N N N N N N -26.628 -0.774 -7.392  0.269  2.108  0.744  O5   Y0M 22 
Y0M O6   O7  O 0 1 N N N N N N -28.413 -2.467 -12.247 4.862  -1.313 -1.211 O6   Y0M 23 
Y0M S    S1  S 0 1 N N N N N N -27.069 -1.561 -12.552 4.174  -1.128 0.018  S    Y0M 24 
Y0M S1   S2  S 0 1 N N N N N N -25.245 1.881  -7.586  -1.478 1.210  -1.464 S1   Y0M 25 
Y0M H63  H1  H 0 1 N N N N N N -21.081 0.492  -3.423  -6.922 0.874  1.391  H63  Y0M 26 
Y0M H62  H2  H 0 1 N N N N N N -20.331 -0.450 -4.756  -6.786 -0.724 0.619  H62  Y0M 27 
Y0M H61  H3  H 0 1 N N N N N N -20.018 1.313  -4.615  -6.199 -0.486 2.283  H61  Y0M 28 
Y0M H71  H4  H 0 1 N N N N N N -19.119 0.768  -8.778  -3.957 -3.926 1.029  H71  Y0M 29 
Y0M H81  H5  H 0 1 N N N N N N -20.953 1.010  -10.402 -1.682 -3.559 0.175  H81  Y0M 30 
Y0M H132 H6  H 0 0 N N N N N N -27.840 -2.015 -6.337  0.530  1.584  2.731  H132 Y0M 31 
Y0M H131 H7  H 0 0 N N N N N N -26.421 -2.777 -7.132  0.506  3.335  2.397  H131 Y0M 32 
Y0M HN1  H8  H 0 1 N N N N N N -23.813 1.461  -5.964  -2.820 1.656  0.350  HN1  Y0M 33 
Y0M H11  H10 H 0 1 N N N N N N -25.773 0.979  -12.356 2.299  -1.804 -2.037 H11  Y0M 34 
Y0M H121 H11 H 0 0 N N N N N N -28.981 -1.786 -8.430  2.674  3.130  1.189  H121 Y0M 35 
Y0M H122 H12 H 0 0 N N N N N N -28.412 -3.482 -8.262  2.826  2.538  2.864  H122 Y0M 36 
Y0M H21  H13 H 0 1 N N N N N N -25.067 2.339  -10.392 0.088  -0.891 -2.615 H21  Y0M 37 
Y0M H91  H14 H 0 1 N N N N N N -23.304 1.146  -9.551  -0.955 -1.256 -0.412 H91  Y0M 38 
Y0M F1   F1  F 0 1 N Y N N N N -25.793 -2.538 -12.639 4.972  0.019  0.818  F1   Y0M 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 
Y0M O   S    DOUB N N 1  
Y0M S   O6   DOUB N N 2  
Y0M S   C    SING N N 3  
Y0M C1  C    DOUB Y N 4  
Y0M C1  C2   SING Y N 5  
Y0M C   C11  SING Y N 6  
Y0M C2  C3   DOUB Y N 7  
Y0M C11 O4   SING N N 8  
Y0M C11 C10  DOUB Y N 9  
Y0M O4  C12  SING N N 10 
Y0M C8  C9   DOUB Y N 11 
Y0M C8  C7   SING Y N 12 
Y0M C3  C10  SING Y N 13 
Y0M C3  S1   SING N N 14 
Y0M C9  C4   SING Y N 15 
Y0M C10 O5   SING N N 16 
Y0M C7  N1   DOUB Y N 17 
Y0M C12 C13  SING N N 18 
Y0M O3  S1   DOUB N N 19 
Y0M S1  N    SING N N 20 
Y0M S1  O1   DOUB N N 21 
Y0M C4  N    SING N N 22 
Y0M C4  C5   DOUB Y N 23 
Y0M O5  C13  SING N N 24 
Y0M N1  C5   SING Y N 25 
Y0M C5  O2   SING N N 26 
Y0M O2  C6   SING N N 27 
Y0M C6  H63  SING N N 28 
Y0M C6  H62  SING N N 29 
Y0M C6  H61  SING N N 30 
Y0M C7  H71  SING N N 31 
Y0M C8  H81  SING N N 32 
Y0M C13 H132 SING N N 33 
Y0M C13 H131 SING N N 34 
Y0M N   HN1  SING N N 35 
Y0M C1  H11  SING N N 36 
Y0M C12 H121 SING N N 37 
Y0M C12 H122 SING N N 38 
Y0M C2  H21  SING N N 39 
Y0M C9  H91  SING N N 40 
Y0M S   F1   SING N N 41 
# 
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 
Y0M SMILES           ACDLabs              12.01 "COc1ncccc1NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O"                                                                           
Y0M InChI            InChI                1.06  "InChI=1S/C14H13FN2O7S2/c1-22-14-9(3-2-6-16-14)17-26(20,21)11-5-4-10(25(15,18)19)12-13(11)24-8-7-23-12/h2-6,17H,7-8H2,1H3" 
Y0M InChIKey         InChI                1.06  WCROSRZUKBYAQZ-UHFFFAOYSA-N                                                                                                
Y0M SMILES_CANONICAL CACTVS               3.385 "COc1ncccc1N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O"                                                                       
Y0M SMILES           CACTVS               3.385 "COc1ncccc1N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O"                                                                       
Y0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(cccn1)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)F"                                                                         
Y0M SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c(cccn1)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)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 
Y0M "SYSTEMATIC NAME" ACDLabs              12.01 "8-[(2-methoxypyridin-3-yl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride" 
Y0M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "8-[(2-methoxypyridin-3-yl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y0M "Create component" 2022-12-20 RCSB 
Y0M "Initial release"  2023-12-06 RCSB 
# 
