data_A1IUH
# 
_chem_comp.id                                    A1IUH 
_chem_comp.name                                  "3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-19 
_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                        310.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUH 
_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        9HGF 
_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 
A1IUH C16  C1  C 0 1 Y N N N N N 23.927 -33.083 -10.085 1.483  -0.225 0.012  C16  A1IUH 1  
A1IUH C17  C2  C 0 1 Y N N N N N 23.037 -32.133 -9.451  2.721  0.486  -0.053 C17  A1IUH 2  
A1IUH C18  C3  C 0 1 N N N N N N 23.593 -33.954 -11.296 1.348  -1.721 0.139  C18  A1IUH 3  
A1IUH C19  C4  C 0 1 N N N N N N 22.316 -34.890 -11.155 2.582  -2.275 0.856  C19  A1IUH 4  
A1IUH C20  C5  C 0 1 N N N N N N 20.983 -34.126 -11.033 3.680  -2.671 -0.144 C20  A1IUH 5  
A1IUH C15  C6  C 0 1 N N N N N N 23.230 -30.455 -7.413  3.423  2.949  -0.174 C15  A1IUH 6  
A1IUH C11  C7  C 0 1 Y N N N N N 26.404 -33.659 -9.468  -0.949 0.428  -0.014 C11  A1IUH 7  
A1IUH C12  C8  C 0 1 Y N N N N N 25.146 -32.980 -9.371  0.502  0.704  -0.035 C12  A1IUH 8  
A1IUH C10  C9  C 0 1 N N N N N N 27.413 -31.374 -10.262 -0.905 0.299  -2.526 C10  A1IUH 9  
A1IUH C01  C10 C 0 1 N N N N N N 25.224 -35.845 -8.630  -0.886 0.582  2.497  C01  A1IUH 10 
A1IUH C02  C11 C 0 1 Y N N N N N 26.479 -35.036 -9.092  -1.631 0.369  1.205  C02  A1IUH 11 
A1IUH C03  C12 C 0 1 Y N N N N N 27.753 -35.640 -9.162  -2.974 0.119  1.224  C03  A1IUH 12 
A1IUH C04  C13 C 0 1 Y N N N N N 28.892 -34.904 -9.571  -3.666 -0.078 0.025  C04  A1IUH 13 
A1IUH C05  C14 C 0 1 N N N N N N 30.275 -35.555 -9.624  -5.117 -0.348 0.046  C05  A1IUH 14 
A1IUH C08  C15 C 0 1 Y N N N N N 28.760 -33.533 -9.918  -2.983 -0.020 -1.193 C08  A1IUH 15 
A1IUH C09  C16 C 0 1 Y N N N N N 27.537 -32.865 -9.857  -1.640 0.230  -1.212 C09  A1IUH 16 
A1IUH C14  C17 C 0 1 Y N N N N N 23.698 -31.514 -8.385  2.425  1.822  -0.112 C14  A1IUH 17 
A1IUH C21  C18 C 0 1 N N N N N N 21.072 -32.590 -11.158 4.111  -1.443 -0.934 C21  A1IUH 18 
A1IUH C22  C19 C 0 1 N N N N N N 21.653 -31.923 -9.946  4.004  -0.213 -0.069 C22  A1IUH 19 
A1IUH N07  N1  N 0 1 N N N N N N 31.426 -34.855 -10.027 -5.784 -0.538 -1.110 N07  A1IUH 20 
A1IUH N13  N2  N 0 1 Y N N N N N 24.947 -32.054 -8.361  1.082  1.951  -0.106 N13  A1IUH 21 
A1IUH O06  O1  O 0 1 N N N N N N 30.396 -36.744 -9.280  -5.711 -0.398 1.106  O06  A1IUH 22 
A1IUH O23  O2  O 0 1 N N N N N N 20.941 -31.130 -9.303  4.945  0.181  0.587  O23  A1IUH 23 
A1IUH H182 H1  H 0 0 N N N N N N 23.427 -33.286 -12.154 0.454  -1.959 0.715  H182 A1IUH 24 
A1IUH H181 H2  H 0 0 N N N N N N 24.462 -34.599 -11.496 1.271  -2.166 -0.853 H181 A1IUH 25 
A1IUH H191 H3  H 0 0 N N N N N N 22.263 -35.537 -12.043 2.973  -1.514 1.532  H191 A1IUH 26 
A1IUH H192 H4  H 0 0 N N N N N N 22.441 -35.511 -10.256 2.294  -3.152 1.435  H192 A1IUH 27 
A1IUH H201 H5  H 0 0 N N N N N N 20.312 -34.490 -11.825 4.536  -3.075 0.397  H201 A1IUH 28 
A1IUH H202 H6  H 0 0 N N N N N N 20.550 -34.359 -10.049 3.293  -3.427 -0.828 H202 A1IUH 29 
A1IUH H153 H7  H 0 0 N N N N N N 23.453 -29.458 -7.821  3.674  3.268  0.837  H153 A1IUH 30 
A1IUH H152 H8  H 0 0 N N N N N N 22.146 -30.554 -7.258  4.325  2.607  -0.682 H152 A1IUH 31 
A1IUH H151 H9  H 0 0 N N N N N N 23.751 -30.583 -6.453  2.992  3.786  -0.723 H151 A1IUH 32 
A1IUH H103 H10 H 0 0 N N N N N N 27.210 -31.302 -11.341 -0.536 -0.692 -2.788 H103 A1IUH 33 
A1IUH H101 H11 H 0 0 N N N N N N 26.588 -30.909 -9.702  -1.583 0.651  -3.303 H101 A1IUH 34 
A1IUH H102 H12 H 0 0 N N N N N N 28.353 -30.852 -10.030 -0.065 0.988  -2.437 H102 A1IUH 35 
A1IUH H013 H13 H 0 0 N N N N N N 25.113 -35.758 -7.539  -0.895 1.642  2.751  H013 A1IUH 36 
A1IUH H012 H14 H 0 0 N N N N N N 24.327 -35.443 -9.123  -1.368 0.013  3.292  H012 A1IUH 37 
A1IUH H011 H15 H 0 0 N N N N N N 25.349 -36.903 -8.903  0.144  0.245  2.382  H011 A1IUH 38 
A1IUH H031 H16 H 0 0 N N N N N N 27.861 -36.682 -8.899  -3.501 0.073  2.166  H031 A1IUH 39 
A1IUH H081 H17 H 0 0 N N N N N N 29.636 -32.989 -10.240 -3.517 -0.171 -2.119 H081 A1IUH 40 
A1IUH H211 H18 H 0 0 N N N N N N 21.704 -32.347 -12.025 5.144  -1.567 -1.261 H211 A1IUH 41 
A1IUH H212 H19 H 0 0 N N N N N N 20.058 -32.195 -11.321 3.467  -1.329 -1.806 H212 A1IUH 42 
A1IUH H072 H20 H 0 0 N N N N N N 32.314 -35.314 -10.032 -5.310 -0.498 -1.955 H072 A1IUH 43 
A1IUH H071 H21 H 0 0 N N N N N N 31.356 -33.898 -10.308 -6.737 -0.715 -1.096 H071 A1IUH 44 
A1IUH H131 H22 H 0 0 N N N N N N 25.645 -31.809 -7.688  0.600  2.792  -0.145 H131 A1IUH 45 
# 
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 
A1IUH C02 C01  SING N N 1  
A1IUH C03 C02  DOUB Y N 2  
A1IUH C04 C03  SING Y N 3  
A1IUH O06 C05  DOUB N N 4  
A1IUH N07 C05  SING N N 5  
A1IUH C05 C04  SING N N 6  
A1IUH C08 C04  DOUB Y N 7  
A1IUH C09 C08  SING Y N 8  
A1IUH C10 C09  SING N N 9  
A1IUH C11 C09  DOUB Y N 10 
A1IUH C12 C11  SING N N 11 
A1IUH C14 N13  SING Y N 12 
A1IUH C15 C14  SING N N 13 
A1IUH N13 C12  SING Y N 14 
A1IUH C16 C12  DOUB Y N 15 
A1IUH C17 C16  SING Y N 16 
A1IUH C18 C16  SING N N 17 
A1IUH C19 C18  SING N N 18 
A1IUH C20 C19  SING N N 19 
A1IUH C21 C20  SING N N 20 
A1IUH C22 C21  SING N N 21 
A1IUH O23 C22  DOUB N N 22 
A1IUH C02 C11  SING Y N 23 
A1IUH C14 C17  DOUB Y N 24 
A1IUH C17 C22  SING N N 25 
A1IUH C18 H182 SING N N 26 
A1IUH C18 H181 SING N N 27 
A1IUH C19 H191 SING N N 28 
A1IUH C19 H192 SING N N 29 
A1IUH C20 H201 SING N N 30 
A1IUH C20 H202 SING N N 31 
A1IUH C15 H153 SING N N 32 
A1IUH C15 H152 SING N N 33 
A1IUH C15 H151 SING N N 34 
A1IUH C10 H103 SING N N 35 
A1IUH C10 H101 SING N N 36 
A1IUH C10 H102 SING N N 37 
A1IUH C01 H013 SING N N 38 
A1IUH C01 H012 SING N N 39 
A1IUH C01 H011 SING N N 40 
A1IUH C03 H031 SING N N 41 
A1IUH C08 H081 SING N N 42 
A1IUH C21 H211 SING N N 43 
A1IUH C21 H212 SING N N 44 
A1IUH N07 H072 SING N N 45 
A1IUH N07 H071 SING N N 46 
A1IUH N13 H131 SING N N 47 
# 
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 
A1IUH InChI            InChI                1.06  "InChI=1S/C19H22N2O2/c1-10-8-13(19(20)23)9-11(2)16(10)18-14-6-4-5-7-15(22)17(14)12(3)21-18/h8-9,21H,4-7H2,1-3H3,(H2,20,23)" 
A1IUH InChIKey         InChI                1.06  KAKQTYYUIRHUNV-UHFFFAOYSA-N                                                                                                 
A1IUH SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c(c2CCCCC(=O)c12)c3c(C)cc(cc3C)C(N)=O"                                                                              
A1IUH SMILES           CACTVS               3.385 "Cc1[nH]c(c2CCCCC(=O)c12)c3c(C)cc(cc3C)C(N)=O"                                                                              
A1IUH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1c2c3c(c([nH]2)C)C(=O)CCCC3)C)C(=O)N"                                                                            
A1IUH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1c2c3c(c([nH]2)C)C(=O)CCCC3)C)C(=O)N"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IUH 
_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        "3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IUH "Create component" 2024-11-19 PDBE 
A1IUH "Initial release"  2025-04-02 RCSB 
# 
