data_A1IDN
# 
_chem_comp.id                                    A1IDN 
_chem_comp.name                                  "4-(cyclooctylmethyl)-5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H23 F3 N2 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        440.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDN 
_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        9FJV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IDN C1  C1  C 0 1 Y N N N N N 16.342 4.709 13.366 0.397  -0.384 -0.186 C1  A1IDN 1  
A1IDN C2  C2  C 0 1 Y N N N N N 16.260 3.756 14.370 1.132  0.809  -0.199 C2  A1IDN 2  
A1IDN C3  C3  C 0 1 Y N N N N N 15.693 3.932 15.631 2.504  0.794  -0.074 C3  A1IDN 3  
A1IDN C4  C4  C 0 1 Y N N N N N 15.191 5.232 15.867 3.175  -0.409 0.067  C4  A1IDN 4  
A1IDN C5  C5  C 0 1 Y N N N N N 15.232 6.182 14.933 2.457  -1.592 0.092  C5  A1IDN 5  
A1IDN C6  C6  C 0 1 Y N N N N N 15.789 5.988 13.655 1.076  -1.578 -0.024 C6  A1IDN 6  
A1IDN O19 O1  O 0 1 N N N N N N 14.209 7.524 12.257 0.835  -3.937 -0.907 O19 A1IDN 7  
A1IDN S14 S1  S 0 1 N N N N N N 15.643 7.271 12.456 0.207  -3.114 0.066  S14 A1IDN 8  
A1IDN O18 O2  O 0 1 N N N N N N 16.441 8.359 12.912 0.228  -3.456 1.445  O18 A1IDN 9  
A1IDN F13 F1  F 0 1 N N N N N N 14.757 7.405 15.217 3.107  -2.769 0.229  F13 A1IDN 10 
A1IDN F12 F2  F 0 1 N N N N N N 14.625 5.487 17.050 4.522  -0.427 0.180  F12 A1IDN 11 
A1IDN S7  S2  S 0 1 N N N N N N 15.324 2.653 16.806 3.406  2.308  -0.094 S7  A1IDN 12 
A1IDN O9  O3  O 0 1 N N N N N N 16.020 3.005 18.041 2.593  3.250  -0.779 O9  A1IDN 13 
A1IDN N10 N1  N 0 1 N N N N N N 15.805 1.250 16.248 3.514  2.834  1.473  N10 A1IDN 14 
A1IDN O8  O4  O 0 1 N N N N N N 13.876 2.727 16.833 4.728  1.982  -0.500 O8  A1IDN 15 
A1IDN F11 F3  F 0 1 N N N N N N 16.759 2.532 14.051 0.487  1.989  -0.337 F11 A1IDN 16 
A1IDN C15 C7  C 0 1 N N N N N N 16.326 6.562 10.975 -1.476 -2.662 -0.461 C15 A1IDN 17 
A1IDN C16 C8  C 0 1 N N N N N N 16.099 5.034 10.955 -1.802 -1.321 0.218  C16 A1IDN 18 
A1IDN N17 N2  N 0 1 N N N N N N 16.837 4.423 12.079 -0.978 -0.275 -0.370 N17 A1IDN 19 
A1IDN C20 C9  C 0 1 N N N N N N 18.106 3.750 11.773 -1.456 1.057  0.024  C20 A1IDN 20 
A1IDN C21 C10 C 0 1 N N N N N N 19.208 4.699 11.244 -2.984 1.091  -0.045 C21 A1IDN 21 
A1IDN C28 C11 C 0 1 N N N N N N 19.570 5.753 12.315 -3.489 2.435  0.484  C28 A1IDN 22 
A1IDN C27 C12 C 0 1 N N N N N N 20.726 6.702 11.978 -4.985 2.333  0.790  C27 A1IDN 23 
A1IDN C26 C13 C 0 1 N N N N N N 20.784 7.405 10.622 -5.268 1.020  1.521  C26 A1IDN 24 
A1IDN C25 C14 C 0 1 N N N N N N 21.022 6.631 9.322  -6.106 0.106  0.624  C25 A1IDN 25 
A1IDN C24 C15 C 0 1 N N N N N N 21.794 5.327 9.430  -5.212 -0.502 -0.458 C24 A1IDN 26 
A1IDN C23 C16 C 0 1 N N N N N N 21.063 3.977 9.561  -4.919 0.550  -1.529 C23 A1IDN 27 
A1IDN C22 C17 C 0 1 N N N N N N 20.369 3.733 10.913 -3.433 0.913  -1.496 C22 A1IDN 28 
A1IDN H1  H1  H 0 1 N N N N N N 15.594 0.535 16.915 3.113  2.316  2.188  H1  A1IDN 29 
A1IDN H2  H2  H 0 1 N N N N N N 15.333 1.054 15.389 3.979  3.661  1.676  H2  A1IDN 30 
A1IDN H3  H3  H 0 1 N N N N N N 17.406 6.768 10.939 -1.511 -2.549 -1.545 H3  A1IDN 31 
A1IDN H4  H4  H 0 1 N N N N N N 15.837 7.013 10.099 -2.185 -3.425 -0.142 H4  A1IDN 32 
A1IDN H5  H5  H 0 1 N N N N N N 15.025 4.819 11.059 -2.855 -1.082 0.067  H5  A1IDN 33 
A1IDN H6  H6  H 0 1 N N N N N N 16.465 4.619 10.004 -1.593 -1.393 1.286  H6  A1IDN 34 
A1IDN H7  H7  H 0 1 N N N N N N 17.915 2.982 11.009 -1.134 1.273  1.043  H7  A1IDN 35 
A1IDN H8  H8  H 0 1 N N N N N N 18.474 3.270 12.692 -1.045 1.806  -0.653 H8  A1IDN 36 
A1IDN H9  H9  H 0 1 N N N N N N 18.863 5.199 10.327 -3.393 0.285  0.564  H9  A1IDN 37 
A1IDN H10 H10 H 0 1 N N N N N N 18.675 6.367 12.495 -2.949 2.694  1.395  H10 A1IDN 38 
A1IDN H11 H11 H 0 1 N N N N N N 19.837 5.215 13.236 -3.324 3.207  -0.268 H11 A1IDN 39 
A1IDN H12 H12 H 0 1 N N N N N N 21.652 6.115 12.068 -5.285 3.171  1.419  H12 A1IDN 40 
A1IDN H13 H13 H 0 1 N N N N N N 20.717 7.493 12.743 -5.549 2.359  -0.142 H13 A1IDN 41 
A1IDN H14 H14 H 0 1 N N N N N N 21.593 8.147 10.693 -4.326 0.527  1.762  H14 A1IDN 42 
A1IDN H15 H15 H 0 1 N N N N N N 19.821 7.923 10.501 -5.815 1.227  2.441  H15 A1IDN 43 
A1IDN H16 H16 H 0 1 N N N N N N 21.578 7.291 8.639  -6.544 -0.691 1.225  H16 A1IDN 44 
A1IDN H17 H17 H 0 1 N N N N N N 20.038 6.400 8.888  -6.900 0.687  0.155  H17 A1IDN 45 
A1IDN H18 H18 H 0 1 N N N N N N 22.418 5.258 8.527  -4.276 -0.836 -0.011 H18 A1IDN 46 
A1IDN H19 H19 H 0 1 N N N N N N 22.440 5.419 10.315 -5.720 -1.352 -0.914 H19 A1IDN 47 
A1IDN H20 H20 H 0 1 N N N N N N 20.298 3.927 8.772  -5.174 0.150  -2.511 H20 A1IDN 48 
A1IDN H21 H21 H 0 1 N N N N N N 21.800 3.175 9.408  -5.515 1.442  -1.335 H21 A1IDN 49 
A1IDN H22 H22 H 0 1 N N N N N N 19.968 2.709 10.909 -3.274 1.842  -2.043 H22 A1IDN 50 
A1IDN H23 H23 H 0 1 N N N N N N 21.126 3.827 11.705 -2.854 0.115  -1.961 H23 A1IDN 51 
# 
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 
A1IDN C25 C24 SING N N 1  
A1IDN C25 C26 SING N N 2  
A1IDN C24 C23 SING N N 3  
A1IDN C23 C22 SING N N 4  
A1IDN C26 C27 SING N N 5  
A1IDN C22 C21 SING N N 6  
A1IDN C16 C15 SING N N 7  
A1IDN C16 N17 SING N N 8  
A1IDN C15 S14 SING N N 9  
A1IDN C21 C20 SING N N 10 
A1IDN C21 C28 SING N N 11 
A1IDN C20 N17 SING N N 12 
A1IDN C27 C28 SING N N 13 
A1IDN N17 C1  SING N N 14 
A1IDN O19 S14 DOUB N N 15 
A1IDN S14 O18 DOUB N N 16 
A1IDN S14 C6  SING N N 17 
A1IDN C1  C6  DOUB Y N 18 
A1IDN C1  C2  SING Y N 19 
A1IDN C6  C5  SING Y N 20 
A1IDN F11 C2  SING N N 21 
A1IDN C2  C3  DOUB Y N 22 
A1IDN C5  F13 SING N N 23 
A1IDN C5  C4  DOUB Y N 24 
A1IDN C3  C4  SING Y N 25 
A1IDN C3  S7  SING N N 26 
A1IDN C4  F12 SING N N 27 
A1IDN N10 S7  SING N N 28 
A1IDN S7  O8  DOUB N N 29 
A1IDN S7  O9  DOUB N N 30 
A1IDN N10 H1  SING N N 31 
A1IDN N10 H2  SING N N 32 
A1IDN C15 H3  SING N N 33 
A1IDN C15 H4  SING N N 34 
A1IDN C16 H5  SING N N 35 
A1IDN C16 H6  SING N N 36 
A1IDN C20 H7  SING N N 37 
A1IDN C20 H8  SING N N 38 
A1IDN C21 H9  SING N N 39 
A1IDN C28 H10 SING N N 40 
A1IDN C28 H11 SING N N 41 
A1IDN C27 H12 SING N N 42 
A1IDN C27 H13 SING N N 43 
A1IDN C26 H14 SING N N 44 
A1IDN C26 H15 SING N N 45 
A1IDN C25 H16 SING N N 46 
A1IDN C25 H17 SING N N 47 
A1IDN C24 H18 SING N N 48 
A1IDN C24 H19 SING N N 49 
A1IDN C23 H20 SING N N 50 
A1IDN C23 H21 SING N N 51 
A1IDN C22 H22 SING N N 52 
A1IDN C22 H23 SING N N 53 
# 
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 
A1IDN InChI            InChI                1.06  "InChI=1S/C17H23F3N2O4S2/c18-12-13(19)17-15(14(20)16(12)28(21,25)26)22(8-9-27(17,23)24)10-11-6-4-2-1-3-5-7-11/h11H,1-10H2,(H2,21,25,26)" 
A1IDN InChIKey         InChI                1.06  YNPBEHKGTREACW-UHFFFAOYSA-N                                                                                                              
A1IDN SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O)CC3CCCCCCC3)c1F"                                                                               
A1IDN SMILES           CACTVS               3.385 "N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O)CC3CCCCCCC3)c1F"                                                                               
A1IDN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCCC(CCC1)CN2CCS(=O)(=O)c3c2c(c(c(c3F)F)S(=O)(=O)N)F"                                                                                 
A1IDN SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCCC(CCC1)CN2CCS(=O)(=O)c3c2c(c(c(c3F)F)S(=O)(=O)N)F"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IDN 
_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        "4-(cyclooctylmethyl)-5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IDN "Create component" 2024-06-06 PDBE 
A1IDN "Initial release"  2025-05-14 RCSB 
# 
