data_A1IUY
# 
_chem_comp.id                                    A1IUY 
_chem_comp.name                                  "~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        346.444 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUY 
_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        9HHB 
_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 
A1IUY C01 C1  C 0 1 N N N N N N 23.180 -34.064 -10.772 -1.640 1.435  -0.627 C01 A1IUY 1  
A1IUY C02 C2  C 0 1 N N N N N N 22.583 -33.449 -12.046 -2.569 2.474  0.007  C02 A1IUY 2  
A1IUY C03 C3  C 0 1 N N N N N N 21.080 -33.209 -11.927 -3.752 2.814  -0.912 C03 A1IUY 3  
A1IUY C04 C4  C 0 1 N N N N N N 20.647 -32.997 -10.468 -4.588 1.568  -1.161 C04 A1IUY 4  
A1IUY C05 C5  C 0 1 N N N N N N 21.430 -31.975 -9.625  -4.569 0.674  0.053  C05 A1IUY 5  
A1IUY C07 C6  C 0 1 Y N N N N N 22.843 -32.059 -9.191  -3.483 -0.298 0.141  C07 A1IUY 6  
A1IUY C08 C7  C 0 1 Y N N N N N 23.692 -33.095 -9.757  -2.097 0.060  -0.211 C08 A1IUY 7  
A1IUY C09 C8  C 0 1 Y N N N N N 23.627 -31.323 -8.277  -3.467 -1.616 0.508  C09 A1IUY 8  
A1IUY C10 C9  C 0 1 N N N N N N 23.298 -30.154 -7.403  -4.653 -2.417 0.981  C10 A1IUY 9  
A1IUY C12 C10 C 0 1 Y N N N N N 24.974 -32.948 -9.164  -1.374 -1.069 -0.068 C12 A1IUY 10 
A1IUY C13 C11 C 0 1 Y N N N N N 26.238 -33.690 -9.349  0.074  -1.206 -0.340 C13 A1IUY 11 
A1IUY C14 C12 C 0 1 Y N N N N N 27.299 -32.960 -9.915  0.517  -2.030 -1.375 C14 A1IUY 12 
A1IUY C15 C13 C 0 1 Y N N N N N 28.530 -33.585 -10.128 1.868  -2.156 -1.627 C15 A1IUY 13 
A1IUY C16 C14 C 0 1 Y N N N N N 28.698 -34.934 -9.780  2.786  -1.467 -0.857 C16 A1IUY 14 
A1IUY C17 C15 C 0 1 Y N N N N N 27.654 -35.705 -9.210  2.355  -0.644 0.176  C17 A1IUY 15 
A1IUY C18 C16 C 0 1 Y N N N N N 26.396 -35.064 -8.993  0.999  -0.506 0.433  C18 A1IUY 16 
A1IUY C19 C17 C 0 1 N N N N N N 25.230 -35.815 -8.390  0.528  0.391  1.549  C19 A1IUY 17 
A1IUY C24 C18 C 0 1 N N N N N N 28.419 -39.851 -9.068  4.079  1.784  -1.021 C24 A1IUY 18 
A1IUY N11 N1  N 0 1 Y N N N N N 24.893 -31.875 -8.289  -2.205 -2.074 0.372  N11 A1IUY 19 
A1IUY N20 N2  N 0 1 N N N N N N 27.924 -37.110 -8.880  3.287  0.050  0.953  N20 A1IUY 20 
A1IUY O06 O1  O 0 1 N N N N N N 20.766 -30.979 -9.290  -5.417 0.758  0.917  O06 A1IUY 21 
A1IUY O22 O2  O 0 1 N N N N N N 28.326 -38.291 -11.125 5.276  -0.500 -0.336 O22 A1IUY 22 
A1IUY O23 O3  O 0 1 N N N N N N 26.287 -38.691 -10.020 5.313  1.351  1.305  O23 A1IUY 23 
A1IUY S21 S1  S 0 1 N N N N N N 27.680 -38.472 -9.876  4.669  0.640  0.257  S21 A1IUY 24 
A1IUY H1  H1  H 0 1 N N N N N N 22.398 -34.672 -10.293 -1.683 1.521  -1.713 H1  A1IUY 25 
A1IUY H2  H2  H 0 1 N N N N N N 24.017 -34.712 -11.071 -0.618 1.598  -0.287 H2  A1IUY 26 
A1IUY H3  H3  H 0 1 N N N N N N 22.766 -34.133 -12.888 -2.952 2.082  0.949  H3  A1IUY 27 
A1IUY H4  H4  H 0 1 N N N N N N 23.080 -32.487 -12.240 -2.001 3.383  0.207  H4  A1IUY 28 
A1IUY H5  H5  H 0 1 N N N N N N 20.816 -32.314 -12.510 -4.370 3.577  -0.440 H5  A1IUY 29 
A1IUY H6  H6  H 0 1 N N N N N N 20.547 -34.082 -12.333 -3.375 3.193  -1.862 H6  A1IUY 30 
A1IUY H7  H7  H 0 1 N N N N N N 19.596 -32.673 -10.482 -5.616 1.861  -1.377 H7  A1IUY 31 
A1IUY H8  H8  H 0 1 N N N N N N 20.724 -33.969 -9.959  -4.183 1.026  -2.016 H8  A1IUY 32 
A1IUY H9  H9  H 0 1 N N N N N N 22.941 -30.514 -6.427  -5.141 -2.882 0.125  H9  A1IUY 33 
A1IUY H10 H10 H 0 1 N N N N N N 24.199 -29.539 -7.259  -4.317 -3.189 1.672  H10 A1IUY 34 
A1IUY H11 H11 H 0 1 N N N N N N 22.513 -29.549 -7.880  -5.358 -1.757 1.487  H11 A1IUY 35 
A1IUY H12 H12 H 0 1 N N N N N N 27.163 -31.923 -10.183 -0.197 -2.570 -1.979 H12 A1IUY 36 
A1IUY H13 H13 H 0 1 N N N N N N 29.351 -33.031 -10.560 2.209  -2.795 -2.428 H13 A1IUY 37 
A1IUY H14 H14 H 0 1 N N N N N N 29.656 -35.401 -9.952  3.842  -1.570 -1.058 H14 A1IUY 38 
A1IUY H15 H15 H 0 1 N N N N N N 24.638 -36.280 -9.192  0.463  -0.182 2.473  H15 A1IUY 39 
A1IUY H16 H16 H 0 1 N N N N N N 25.607 -36.596 -7.714  1.234  1.211  1.679  H16 A1IUY 40 
A1IUY H17 H17 H 0 1 N N N N N N 24.596 -35.116 -7.825  -0.454 0.794  1.301  H17 A1IUY 41 
A1IUY H18 H18 H 0 1 N N N N N N 27.932 -40.010 -8.095  3.462  1.242  -1.738 H18 A1IUY 42 
A1IUY H19 H19 H 0 1 N N N N N N 28.296 -40.750 -9.691  3.489  2.574  -0.557 H19 A1IUY 43 
A1IUY H20 H20 H 0 1 N N N N N N 29.490 -39.655 -8.914  4.933  2.224  -1.537 H20 A1IUY 44 
A1IUY H21 H21 H 0 1 N N N N N N 25.656 -31.542 -7.735  -1.923 -2.983 0.559  H21 A1IUY 45 
A1IUY H22 H22 H 0 1 N N N N N N 27.378 -37.290 -8.062  3.124  0.186  1.899  H22 A1IUY 46 
# 
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 
A1IUY C02 C03 SING N N 1  
A1IUY C02 C01 SING N N 2  
A1IUY C03 C04 SING N N 3  
A1IUY O22 S21 DOUB N N 4  
A1IUY C01 C08 SING N N 5  
A1IUY C04 C05 SING N N 6  
A1IUY C15 C14 DOUB Y N 7  
A1IUY C15 C16 SING Y N 8  
A1IUY O23 S21 DOUB N N 9  
A1IUY C14 C13 SING Y N 10 
A1IUY S21 C24 SING N N 11 
A1IUY S21 N20 SING N N 12 
A1IUY C16 C17 DOUB Y N 13 
A1IUY C08 C07 SING Y N 14 
A1IUY C08 C12 DOUB Y N 15 
A1IUY C05 O06 DOUB N N 16 
A1IUY C05 C07 SING N N 17 
A1IUY C13 C12 SING N N 18 
A1IUY C13 C18 DOUB Y N 19 
A1IUY C17 C18 SING Y N 20 
A1IUY C17 N20 SING N N 21 
A1IUY C07 C09 DOUB Y N 22 
A1IUY C12 N11 SING Y N 23 
A1IUY C18 C19 SING N N 24 
A1IUY N11 C09 SING Y N 25 
A1IUY C09 C10 SING N N 26 
A1IUY C01 H1  SING N N 27 
A1IUY C01 H2  SING N N 28 
A1IUY C02 H3  SING N N 29 
A1IUY C02 H4  SING N N 30 
A1IUY C03 H5  SING N N 31 
A1IUY C03 H6  SING N N 32 
A1IUY C04 H7  SING N N 33 
A1IUY C04 H8  SING N N 34 
A1IUY C10 H9  SING N N 35 
A1IUY C10 H10 SING N N 36 
A1IUY C10 H11 SING N N 37 
A1IUY C14 H12 SING N N 38 
A1IUY C15 H13 SING N N 39 
A1IUY C16 H14 SING N N 40 
A1IUY C19 H15 SING N N 41 
A1IUY C19 H16 SING N N 42 
A1IUY C19 H17 SING N N 43 
A1IUY C24 H18 SING N N 44 
A1IUY C24 H19 SING N N 45 
A1IUY C24 H20 SING N N 46 
A1IUY N11 H21 SING N N 47 
A1IUY N20 H22 SING N N 48 
# 
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 
A1IUY InChI            InChI                1.06  "InChI=1S/C18H22N2O3S/c1-11-13(8-6-9-15(11)20-24(3,22)23)18-14-7-4-5-10-16(21)17(14)12(2)19-18/h6,8-9,19-20H,4-5,7,10H2,1-3H3" 
A1IUY InChIKey         InChI                1.06  VUJHBAXRQCRYLD-UHFFFAOYSA-N                                                                                                    
A1IUY SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C"                                                                             
A1IUY SMILES           CACTVS               3.385 "Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C"                                                                             
A1IUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1NS(=O)(=O)C)c2c3c(c([nH]2)C)C(=O)CCCC3"                                                                             
A1IUY SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1NS(=O)(=O)C)c2c3c(c([nH]2)C)C(=O)CCCC3"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IUY 
_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        "~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IUY "Create component" 2024-11-21 PDBE 
A1IUY "Initial release"  2025-04-02 RCSB 
# 
