data_A1IDV
# 
_chem_comp.id                                    A1IDV 
_chem_comp.name                                  "3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H29 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                    2024-12-13 
_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                        482.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDV 
_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        9FLF 
_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 
A1IDV O28 O1  O 0 1 N N N N N N 27.226 18.208 18.931 -0.243 3.009  -0.053 O28 A1IDV 1  
A1IDV S26 S1  S 0 1 N N N N N N 27.253 18.857 20.208 1.168  3.045  0.113  S26 A1IDV 2  
A1IDV O27 O2  O 0 1 N N N N N N 26.915 20.220 19.770 1.999  3.714  -0.825 O27 A1IDV 3  
A1IDV C29 C1  C 0 1 N N N N N N 28.758 18.623 20.943 1.597  3.533  1.806  C29 A1IDV 4  
A1IDV C30 C2  C 0 1 N N N N N N 29.250 17.179 20.837 1.213  4.998  2.028  C30 A1IDV 5  
A1IDV C10 C3  C 0 1 Y N N N N N 26.008 18.284 21.104 1.661  1.357  0.004  C10 A1IDV 6  
A1IDV C11 C4  C 0 1 Y N N N N N 25.401 16.956 20.798 2.942  1.035  -0.407 C11 A1IDV 7  
A1IDV F15 F1  F 0 1 N N N N N N 25.925 16.154 19.845 3.815  2.016  -0.725 F15 A1IDV 8  
A1IDV C12 C5  C 0 1 Y N N N N N 24.237 16.437 21.533 3.330  -0.293 -0.494 C12 A1IDV 9  
A1IDV F13 F2  F 0 1 N N N N N N 23.776 15.231 21.198 4.582  -0.605 -0.895 F13 A1IDV 10 
A1IDV C7  C6  C 0 1 Y N N N N N 23.595 17.197 22.639 2.437  -1.300 -0.169 C7  A1IDV 11 
A1IDV S1  S2  S 0 1 N N N N N N 22.249 16.699 23.360 2.934  -2.987 -0.279 S1  A1IDV 12 
A1IDV O3  O3  O 0 1 N N N N N N 21.396 17.824 23.425 4.011  -3.028 -1.205 O3  A1IDV 13 
A1IDV N4  N1  N 0 1 N N N N N N 21.468 15.688 22.301 3.566  -3.409 1.192  N4  A1IDV 14 
A1IDV O2  O4  O 0 1 N N N N N N 22.425 16.054 24.631 1.743  -3.746 -0.437 O2  A1IDV 15 
A1IDV C9  C7  C 0 1 Y N N N N N 25.318 19.068 22.168 0.766  0.349  0.336  C9  A1IDV 16 
A1IDV C8  C8  C 0 1 Y N N N N N 24.171 18.513 22.944 1.156  -0.982 0.244  C8  A1IDV 17 
A1IDV F14 F3  F 0 1 N N N N N N 23.655 19.281 23.926 0.285  -1.965 0.561  F14 A1IDV 18 
A1IDV N16 N2  N 0 1 N N N N N N 25.645 20.239 22.743 -0.529 0.673  0.758  N16 A1IDV 19 
A1IDV C18 C9  C 0 1 N N N N N N 26.920 20.826 23.047 -1.510 0.401  -0.299 C18 A1IDV 20 
A1IDV C25 C10 C 0 1 N N N N N N 26.705 22.255 23.586 -2.101 -0.998 -0.128 C25 A1IDV 21 
A1IDV C24 C11 C 0 1 N N N N N N 25.376 22.442 24.335 -2.279 -1.330 1.352  C24 A1IDV 22 
A1IDV C23 C12 C 0 1 N N N N N N 25.340 23.637 25.276 -3.041 -2.622 1.488  C23 A1IDV 23 
A1IDV C22 C13 C 0 1 N N N N N N 25.249 23.310 26.761 -4.341 -2.667 1.366  C22 A1IDV 24 
A1IDV C21 C14 C 0 1 N N N N N N 25.339 21.863 27.239 -5.150 -1.428 1.087  C21 A1IDV 25 
A1IDV C20 C15 C 0 1 N N N N N N 26.748 21.659 27.756 -5.823 -1.560 -0.282 C20 A1IDV 26 
A1IDV C36 C16 C 0 1 N N N N N N 27.027 20.200 27.868 -6.451 -0.223 -0.677 C36 A1IDV 27 
A1IDV C33 C17 C 0 1 N N N N N N 28.444 19.858 27.453 -5.648 0.410  -1.814 C33 A1IDV 28 
A1IDV C37 C18 C 0 1 N N N N N N 28.440 19.106 26.127 -4.886 1.627  -1.290 C37 A1IDV 29 
A1IDV C35 C19 C 0 1 N N N N N N 28.501 20.087 24.970 -3.390 1.461  -1.564 C35 A1IDV 30 
A1IDV C19 C20 C 0 1 N N N N N N 27.330 19.797 24.091 -2.627 1.444  -0.239 C19 A1IDV 31 
A1IDV H1  H1  H 0 1 N N N N N N 29.493 19.281 20.457 1.056  2.905  2.514  H1  A1IDV 32 
A1IDV H2  H2  H 0 1 N N N N N N 28.675 18.889 22.007 2.670  3.412  1.959  H2  A1IDV 33 
A1IDV H3  H3  H 0 1 N N N N N N 30.229 17.087 21.330 1.754  5.626  1.320  H3  A1IDV 34 
A1IDV H4  H4  H 0 1 N N N N N N 28.528 16.509 21.327 0.140  5.119  1.876  H4  A1IDV 35 
A1IDV H5  H5  H 0 1 N N N N N N 29.346 16.902 19.777 1.471  5.291  3.045  H5  A1IDV 36 
A1IDV H6  H6  H 0 1 N N N N N N 20.622 15.357 22.718 3.499  -4.325 1.504  H6  A1IDV 37 
A1IDV H7  H7  H 0 1 N N N N N N 21.253 16.187 21.461 4.004  -2.740 1.742  H7  A1IDV 38 
A1IDV H8  H8  H 0 1 N N N N N N 25.203 20.921 22.161 -0.766 0.181  1.607  H8  A1IDV 39 
A1IDV H9  H9  H 0 1 N N N N N N 27.607 20.824 22.188 -1.014 0.465  -1.271 H9  A1IDV 40 
A1IDV H10 H10 H 0 1 N N N N N N 27.528 22.493 24.276 -3.072 -1.041 -0.627 H10 A1IDV 41 
A1IDV H11 H11 H 0 1 N N N N N N 26.725 22.953 22.736 -1.435 -1.730 -0.589 H11 A1IDV 42 
A1IDV H12 H12 H 0 1 N N N N N N 24.577 22.569 23.589 -1.297 -1.458 1.817  H12 A1IDV 43 
A1IDV H13 H13 H 0 1 N N N N N N 25.185 21.534 24.926 -2.813 -0.529 1.856  H13 A1IDV 44 
A1IDV H14 H14 H 0 1 N N N N N N 25.377 24.654 24.914 -2.496 -3.538 1.691  H14 A1IDV 45 
A1IDV H15 H15 H 0 1 N N N N N N 25.120 24.106 27.479 -4.849 -3.621 1.468  H15 A1IDV 46 
A1IDV H16 H16 H 0 1 N N N N N N 24.611 21.684 28.044 -5.918 -1.319 1.855  H16 A1IDV 47 
A1IDV H17 H17 H 0 1 N N N N N N 25.139 21.175 26.404 -4.508 -0.551 1.092  H17 A1IDV 48 
A1IDV H18 H18 H 0 1 N N N N N N 27.465 22.117 27.059 -5.080 -1.850 -1.025 H18 A1IDV 49 
A1IDV H19 H19 H 0 1 N N N N N N 26.848 22.129 28.746 -6.600 -2.324 -0.232 H19 A1IDV 50 
A1IDV H20 H20 H 0 1 N N N N N N 26.326 19.654 27.220 -7.477 -0.389 -1.010 H20 A1IDV 51 
A1IDV H21 H21 H 0 1 N N N N N N 26.878 19.889 28.913 -6.457 0.446  0.183  H21 A1IDV 52 
A1IDV H22 H22 H 0 1 N N N N N N 28.906 19.227 28.226 -4.944 -0.318 -2.217 H22 A1IDV 53 
A1IDV H23 H23 H 0 1 N N N N N N 29.024 20.786 27.342 -6.331 0.724  -2.606 H23 A1IDV 54 
A1IDV H24 H24 H 0 1 N N N N N N 27.519 18.510 26.050 -5.248 2.524  -1.795 H24 A1IDV 55 
A1IDV H25 H25 H 0 1 N N N N N N 29.314 18.439 26.085 -5.051 1.730  -0.218 H25 A1IDV 56 
A1IDV H26 H26 H 0 1 N N N N N N 29.437 19.952 24.409 -3.217 0.526  -2.097 H26 A1IDV 57 
A1IDV H27 H27 H 0 1 N N N N N N 28.445 21.119 25.346 -3.039 2.293  -2.176 H27 A1IDV 58 
A1IDV H28 H28 H 0 1 N N N N N N 26.463 19.642 24.750 -3.311 1.197  0.573  H28 A1IDV 59 
A1IDV H29 H29 H 0 1 N N N N N N 27.553 18.864 23.554 -2.193 2.428  -0.060 H29 A1IDV 60 
# 
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 
A1IDV O28 S26 DOUB N N 1  
A1IDV O27 S26 DOUB N N 2  
A1IDV F15 C11 SING N N 3  
A1IDV S26 C29 SING N N 4  
A1IDV S26 C10 SING N N 5  
A1IDV C11 C10 DOUB Y N 6  
A1IDV C11 C12 SING Y N 7  
A1IDV C30 C29 SING N N 8  
A1IDV C10 C9  SING Y N 9  
A1IDV F13 C12 SING N N 10 
A1IDV C12 C7  DOUB Y N 11 
A1IDV C9  N16 SING N N 12 
A1IDV C9  C8  DOUB Y N 13 
A1IDV N4  S1  SING N N 14 
A1IDV C7  C8  SING Y N 15 
A1IDV C7  S1  SING N N 16 
A1IDV N16 C18 SING N N 17 
A1IDV C8  F14 SING N N 18 
A1IDV C18 C25 SING N N 19 
A1IDV C18 C19 SING N N 20 
A1IDV S1  O3  DOUB N N 21 
A1IDV S1  O2  DOUB N N 22 
A1IDV C25 C24 SING N N 23 
A1IDV C19 C35 SING N N 24 
A1IDV C24 C23 SING N N 25 
A1IDV C35 C37 SING N N 26 
A1IDV C23 C22 DOUB N Z 27 
A1IDV C37 C33 SING N N 28 
A1IDV C22 C21 SING N N 29 
A1IDV C21 C20 SING N N 30 
A1IDV C33 C36 SING N N 31 
A1IDV C20 C36 SING N N 32 
A1IDV C29 H1  SING N N 33 
A1IDV C29 H2  SING N N 34 
A1IDV C30 H3  SING N N 35 
A1IDV C30 H4  SING N N 36 
A1IDV C30 H5  SING N N 37 
A1IDV N4  H6  SING N N 38 
A1IDV N4  H7  SING N N 39 
A1IDV N16 H8  SING N N 40 
A1IDV C18 H9  SING N N 41 
A1IDV C25 H10 SING N N 42 
A1IDV C25 H11 SING N N 43 
A1IDV C24 H12 SING N N 44 
A1IDV C24 H13 SING N N 45 
A1IDV C23 H14 SING N N 46 
A1IDV C22 H15 SING N N 47 
A1IDV C21 H16 SING N N 48 
A1IDV C21 H17 SING N N 49 
A1IDV C20 H18 SING N N 50 
A1IDV C20 H19 SING N N 51 
A1IDV C36 H20 SING N N 52 
A1IDV C36 H21 SING N N 53 
A1IDV C33 H22 SING N N 54 
A1IDV C33 H23 SING N N 55 
A1IDV C37 H24 SING N N 56 
A1IDV C37 H25 SING N N 57 
A1IDV C35 H26 SING N N 58 
A1IDV C35 H27 SING N N 59 
A1IDV C19 H28 SING N N 60 
A1IDV C19 H29 SING N N 61 
# 
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 
A1IDV InChI            InChI                1.06  "InChI=1S/C20H29F3N2O4S2/c1-2-30(26,27)20-16(22)15(21)19(31(24,28)29)17(23)18(20)25-14-12-10-8-6-4-3-5-7-9-11-13-14/h6,8,14,25H,2-5,7,9-13H2,1H3,(H2,24,28,29)/b8-6-/t14-/m0/s1" 
A1IDV InChIKey         InChI                1.06  BRPUBDQEZQYBOW-QPBFKRLHSA-N                                                                                                                                                      
A1IDV SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1N[C@@H]2CCCCCCC\C=C/CC2)[S](N)(=O)=O"                                                                                                            
A1IDV SMILES           CACTVS               3.385 "CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1N[CH]2CCCCCCCC=CCC2)[S](N)(=O)=O"                                                                                                                
A1IDV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)N[C@@H]2CCCCCCC/C=C\CC2"                                                                                                                
A1IDV SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)NC2CCCCCCCC=CCC2"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IDV 
_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        "3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IDV "Create component"  2024-06-06 PDBE 
A1IDV "Modify identifier" 2024-07-31 PDBE 
A1IDV "Modify PCM"        2024-09-27 PDBE 
A1IDV "Initial release"   2024-12-18 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IDV 
_pdbx_chem_comp_pcm.modified_residue_id                HIS 
_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               C30 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NE2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
