data_A1H5F
# 
_chem_comp.id                                    A1H5F 
_chem_comp.name                                  "2-chloranyl-1-[8-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 Cl F4 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-28 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        430.802 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5F 
_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        8S42 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1H5F C4  C1  C  0 1 N N N N N N -20.240 22.396 -1.465 -2.550 -0.134 0.497  C4  A1H5F 1  
A1H5F C14 C2  C  0 1 N N N N N N -20.581 20.262 0.437  -0.460 1.604  1.411  C14 A1H5F 2  
A1H5F C5  C3  C  0 1 N N N N N N -20.451 23.254 -2.724 -3.379 0.386  -0.678 C5  A1H5F 3  
A1H5F C6  C4  C  0 1 N N N N N N -21.309 22.474 -0.377 -1.105 -0.474 0.135  C6  A1H5F 4  
A1H5F C11 C5  C  0 1 N N N N N N -27.261 19.559 0.429  6.099  -1.229 0.214  C11 A1H5F 5  
A1H5F C7  C6  C  0 1 Y N N N N N -23.456 21.123 1.639  2.286  0.493  -0.655 C7  A1H5F 6  
A1H5F C8  C7  C  0 1 Y N N N N N -23.702 19.766 1.735  2.597  -0.771 -1.121 C8  A1H5F 7  
A1H5F C9  C8  C  0 1 Y N N N N N -24.932 19.261 1.357  3.831  -1.328 -0.840 C9  A1H5F 8  
A1H5F C10 C9  C  0 1 Y N N N N N -25.924 20.098 0.858  4.754  -0.621 -0.093 C10 A1H5F 9  
A1H5F C12 C10 C  0 1 Y N N N N N -25.631 21.449 0.755  4.444  0.645  0.373  C12 A1H5F 10 
A1H5F C13 C11 C  0 1 Y N N N N N -24.414 21.983 1.132  3.210  1.204  0.086  C13 A1H5F 11 
A1H5F N1  N1  N  0 1 N N N N N N -19.402 24.143 -2.193 -4.498 -0.427 -0.176 N1  A1H5F 12 
A1H5F N2  N2  N  0 1 N N N N N N -20.927 21.655 0.784  -0.312 0.766  0.212  N2  A1H5F 13 
A1H5F C3  C12 C  0 1 N N N N N N -18.932 23.159 -1.202 -3.505 -1.326 0.433  C3  A1H5F 14 
A1H5F C1  C13 C  0 1 N N N N N N -18.976 25.353 -2.521 -5.844 -0.371 -0.243 C1  A1H5F 15 
A1H5F C15 C14 C  0 1 N N N N N N -19.566 20.261 -0.686 -1.949 1.885  1.636  C15 A1H5F 16 
A1H5F C2  C15 C  0 1 N N N N N N -19.722 26.108 -3.601 -6.676 -1.434 0.428  C2  A1H5F 17 
A1H5F F1  F1  F  0 1 N N N N N N -28.278 20.134 1.056  7.109  -0.418 -0.314 F1  A1H5F 18 
A1H5F F2  F2  F  0 1 N N N N N N -27.492 19.744 -0.857 6.259  -1.330 1.600  F2  A1H5F 19 
A1H5F F3  F3  F  0 1 N N N N N N -27.371 18.258 0.638  6.176  -2.503 -0.359 F3  A1H5F 20 
A1H5F F4  F4  F  0 1 N N N N N N -26.584 22.291 0.261  5.346  1.336  1.104  F4  A1H5F 21 
A1H5F O1  O1  O  0 1 N N N N N N -18.005 25.848 -1.965 -6.384 0.533  -0.843 O1  A1H5F 22 
A1H5F O2  O2  O  0 1 N N N N N N -21.289 20.912 3.081  0.876  2.610  -0.920 O2  A1H5F 23 
A1H5F O3  O3  O  0 1 N N N N N N -22.042 23.160 2.372  0.238  0.551  -2.185 O3  A1H5F 24 
A1H5F O4  O4  O  0 1 N N N N N N -20.024 21.035 -1.785 -2.663 0.645  1.684  O4  A1H5F 25 
A1H5F S1  S1  S  0 1 N N N N N N -21.885 21.763 2.106  0.713  1.201  -1.014 S1  A1H5F 26 
A1H5F H1  H1  H  0 1 N N N N N N -21.487 19.729 0.113  -0.052 1.080  2.276  H1  A1H5F 27 
A1H5F H2  H2  H  0 1 N N N N N N -20.154 19.760 1.318  0.074  2.544  1.269  H2  A1H5F 28 
A1H5F H3  H3  H  0 1 N N N N N N -21.447 23.714 -2.808 -3.568 1.459  -0.635 H3  A1H5F 29 
A1H5F H4  H4  H  0 1 N N N N N N -20.197 22.755 -3.671 -3.007 0.060  -1.649 H4  A1H5F 30 
A1H5F H5  H5  H  0 1 N N N N N N -21.425 23.521 -0.059 -0.711 -1.207 0.840  H5  A1H5F 31 
A1H5F H6  H6  H  0 1 N N N N N N -22.263 22.106 -0.781 -1.064 -0.876 -0.877 H6  A1H5F 32 
A1H5F H7  H7  H  0 1 N N N N N N -22.935 19.102 2.105  1.876  -1.324 -1.704 H7  A1H5F 33 
A1H5F H8  H8  H  0 1 N N N N N N -25.125 18.203 1.450  4.073  -2.316 -1.203 H8  A1H5F 34 
A1H5F H9  H9  H  0 1 N N N N N N -24.216 23.040 1.034  2.967  2.192  0.449  H9  A1H5F 35 
A1H5F H10 H10 H  0 1 N N N N N N -18.017 22.618 -1.487 -3.168 -2.117 -0.237 H10 A1H5F 36 
A1H5F H11 H11 H  0 1 N N N N N N -18.824 23.550 -0.180 -3.800 -1.700 1.413  H11 A1H5F 37 
A1H5F H12 H12 H  0 1 N N N N N N -19.399 19.226 -1.019 -2.081 2.417  2.578  H12 A1H5F 38 
A1H5F H13 H13 H  0 1 N N N N N N -18.620 20.684 -0.317 -2.332 2.494  0.817  H13 A1H5F 39 
A1H5F H14 H14 H  0 1 N N N N N N -19.035 26.341 -4.428 -6.431 -2.408 0.006  H14 A1H5F 40 
A1H5F H15 H15 H  0 1 N N N N N N -20.551 25.490 -3.976 -6.466 -1.438 1.498  H15 A1H5F 41 
A1H5F CL1 CL1 CL 0 0 N Y N N N N -20.110 27.017 -3.191 -8.425 -1.085 0.161  CL1 A1H5F 42 
# 
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 
A1H5F C2  C1  SING N N 1  
A1H5F C5  N1  SING N N 2  
A1H5F C5  C4  SING N N 3  
A1H5F C1  N1  SING N N 4  
A1H5F C1  O1  DOUB N N 5  
A1H5F N1  C3  SING N N 6  
A1H5F O4  C4  SING N N 7  
A1H5F O4  C15 SING N N 8  
A1H5F C4  C3  SING N N 9  
A1H5F C4  C6  SING N N 10 
A1H5F F2  C11 SING N N 11 
A1H5F C15 C14 SING N N 12 
A1H5F C6  N2  SING N N 13 
A1H5F F4  C12 SING N N 14 
A1H5F C11 F3  SING N N 15 
A1H5F C11 C10 SING N N 16 
A1H5F C11 F1  SING N N 17 
A1H5F C14 N2  SING N N 18 
A1H5F C12 C10 DOUB Y N 19 
A1H5F C12 C13 SING Y N 20 
A1H5F N2  S1  SING N N 21 
A1H5F C10 C9  SING Y N 22 
A1H5F C13 C7  DOUB Y N 23 
A1H5F C9  C8  DOUB Y N 24 
A1H5F C7  C8  SING Y N 25 
A1H5F C7  S1  SING N N 26 
A1H5F S1  O3  DOUB N N 27 
A1H5F S1  O2  DOUB N N 28 
A1H5F C14 H1  SING N N 29 
A1H5F C14 H2  SING N N 30 
A1H5F C5  H3  SING N N 31 
A1H5F C5  H4  SING N N 32 
A1H5F C6  H5  SING N N 33 
A1H5F C6  H6  SING N N 34 
A1H5F C8  H7  SING N N 35 
A1H5F C9  H8  SING N N 36 
A1H5F C13 H9  SING N N 37 
A1H5F C3  H10 SING N N 38 
A1H5F C3  H11 SING N N 39 
A1H5F C15 H12 SING N N 40 
A1H5F C15 H13 SING N N 41 
A1H5F C2  H14 SING N N 42 
A1H5F C2  H15 SING N N 43 
A1H5F C2  CL1 SING N N 44 
# 
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 
A1H5F InChI            InChI                1.06  "InChI=1S/C15H15ClF4N2O4S/c16-6-13(23)21-7-14(8-21)9-22(3-4-26-14)27(24,25)10-1-2-11(12(17)5-10)15(18,19)20/h1-2,5H,3-4,6-9H2" 
A1H5F InChIKey         InChI                1.06  ZXALZVBAWGGXDI-UHFFFAOYSA-N                                                                                                    
A1H5F SMILES_CANONICAL CACTVS               3.385 "Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2"                                                                      
A1H5F SMILES           CACTVS               3.385 "Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2"                                                                      
A1H5F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)F)C(F)(F)F"                                                                      
A1H5F SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)F)C(F)(F)F"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H5F 
_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        "2-chloranyl-1-[8-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-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 
A1H5F "Create component" 2024-02-28 PDBE 
A1H5F "Modify PCM"       2024-09-27 PDBE 
A1H5F "Initial release"  2025-03-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H5F 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
