data_A1IUW
# 
_chem_comp.id                                    A1IUW 
_chem_comp.name                                  "3-methyl-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                               "C18 H20 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-21 
_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                        296.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUW 
_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        9HH7 
_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 
A1IUW N1  N1  N 0 1 Y N N N N N -6.478  11.600 17.379 -1.041 2.009  -0.254 N1  A1IUW 1  
A1IUW C4  C1  C 0 1 Y N N N N N -7.342  10.663 17.896 -0.456 0.781  -0.036 C4  A1IUW 2  
A1IUW C5  C2  C 0 1 Y N N N N N -6.830  9.445  18.551 0.996  0.515  0.015  C5  A1IUW 3  
A1IUW C6  C3  C 0 1 Y N N N N N -7.034  9.220  19.925 1.592  -0.296 -0.954 C6  A1IUW 4  
A1IUW C7  C4  C 0 1 Y N N N N N -6.453  8.094  20.502 2.935  -0.542 -0.907 C7  A1IUW 5  
A1IUW C8  C5  C 0 1 Y N N N N N -5.687  7.201  19.760 3.713  0.018  0.110  C8  A1IUW 6  
A1IUW C10 C6  C 0 1 Y N N N N N -6.078  8.540  17.800 1.775  1.081  1.029  C10 A1IUW 7  
A1IUW C13 C7  C 0 1 Y N N N N N -7.158  12.624 16.804 -2.384 1.878  -0.221 C13 A1IUW 8  
A1IUW C15 C8  C 0 1 N N N N N N -9.580  13.271 16.478 -3.954 -0.119 0.200  C15 A1IUW 9  
A1IUW N   N2  N 0 1 N N N N N N -4.877  4.917  19.720 5.914  0.294  1.141  N   A1IUW 10 
A1IUW C   C9  C 0 1 N N N N N N -11.610 11.779 16.731 -3.618 -2.496 0.831  C   A1IUW 11 
A1IUW O   O1  O 0 1 N N N N N N -4.681  6.120  21.614 5.683  -0.953 -0.683 O   A1IUW 12 
A1IUW C1  C10 C 0 1 N N N N N N -10.992 10.412 16.958 -2.523 -2.333 -0.219 C1  A1IUW 13 
A1IUW C11 C11 C 0 1 N N N N N N -5.041  6.024  20.433 5.164  -0.247 0.160  C11 A1IUW 14 
A1IUW C12 C12 C 0 1 N N N N N N -7.840  10.148 20.797 0.753  -0.901 -2.050 C12 A1IUW 15 
A1IUW C14 C13 C 0 1 Y N N N N N -8.515  12.359 16.955 -2.674 0.561  0.024  C14 A1IUW 16 
A1IUW C2  C14 C 0 1 N N N N N N -9.900  10.374 18.022 -1.290 -1.623 0.347  C2  A1IUW 17 
A1IUW C3  C15 C 0 1 Y N N N N N -8.640  11.104 17.645 -1.433 -0.140 0.124  C3  A1IUW 18 
A1IUW C9  C16 C 0 1 Y N N N N N -5.512  7.432  18.402 3.117  0.831  1.079  C9  A1IUW 19 
A1IUW O1  O2  O 0 1 N N N N N N -9.477  14.484 16.620 -4.898 0.112  -0.526 O1  A1IUW 20 
A1IUW C16 C17 C 0 1 N N N N N N -10.805 12.698 15.817 -4.055 -1.122 1.322  C16 A1IUW 21 
A1IUW C17 C18 C 0 1 N N N N N N -6.437  13.755 16.144 -3.387 2.984  -0.419 C17 A1IUW 22 
A1IUW HN1 H1  H 0 1 N N N N N N -5.481  11.535 17.421 -0.563 2.839  -0.403 HN1 A1IUW 23 
A1IUW H8  H2  H 0 1 N N N N N N -6.601  7.909  21.556 3.395  -1.170 -1.656 H8  A1IUW 24 
A1IUW H10 H3  H 0 1 N N N N N N -5.938  8.707  16.742 1.315  1.711  1.775  H10 A1IUW 25 
A1IUW H   H4  H 0 1 N N N N N N -4.447  4.115  20.134 6.868  0.119  1.174  H   A1IUW 26 
A1IUW H1  H5  H 0 1 N N N N N N -5.183  4.885  18.769 5.501  0.857  1.813  H1  A1IUW 27 
A1IUW H3  H6  H 0 1 N N N N N N -12.604 11.636 16.283 -4.469 -3.018 0.391  H3  A1IUW 28 
A1IUW H2  H7  H 0 1 N N N N N N -11.716 12.274 17.708 -3.233 -3.072 1.672  H2  A1IUW 29 
A1IUW H4  H8  H 0 1 N N N N N N -11.792 9.721  17.263 -2.231 -3.317 -0.585 H4  A1IUW 30 
A1IUW H5  H9  H 0 1 N N N N N N -10.556 10.071 16.007 -2.911 -1.745 -1.050 H5  A1IUW 31 
A1IUW H11 H10 H 0 1 N N N N N N -8.893  9.829  20.798 0.722  -0.220 -2.901 H11 A1IUW 32 
A1IUW H13 H11 H 0 1 N N N N N N -7.447  10.119 21.824 1.189  -1.850 -2.360 H13 A1IUW 33 
A1IUW H12 H12 H 0 1 N N N N N N -7.768  11.173 20.406 -0.259 -1.069 -1.683 H12 A1IUW 34 
A1IUW H6  H13 H 0 1 N N N N N N -10.299 10.828 18.941 -1.210 -1.826 1.415  H6  A1IUW 35 
A1IUW H7  H14 H 0 1 N N N N N N -9.644  9.322  18.215 -0.396 -1.984 -0.162 H7  A1IUW 36 
A1IUW H9  H15 H 0 1 N N N N N N -4.929  6.741  17.812 3.718  1.264  1.865  H9  A1IUW 37 
A1IUW H14 H16 H 0 1 N N N N N N -11.452 13.529 15.500 -3.416 -0.814 2.150  H14 A1IUW 38 
A1IUW H15 H17 H 0 1 N N N N N N -10.489 12.123 14.934 -5.089 -1.171 1.662  H15 A1IUW 39 
A1IUW H17 H18 H 0 1 N N N N N N -6.268  13.514 15.084 -3.636 3.064  -1.478 H17 A1IUW 40 
A1IUW H18 H19 H 0 1 N N N N N N -7.043  14.670 16.220 -4.290 2.762  0.150  H18 A1IUW 41 
A1IUW H16 H20 H 0 1 N N N N N N -5.469  13.914 16.643 -2.962 3.927  -0.074 H16 A1IUW 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 
A1IUW C   C1  SING N N 1  
A1IUW C1  C2  SING N N 2  
A1IUW C2  C3  SING N N 3  
A1IUW C3  C4  DOUB Y N 4  
A1IUW C5  C4  SING N N 5  
A1IUW C5  C6  DOUB Y N 6  
A1IUW C6  C7  SING Y N 7  
A1IUW C7  C8  DOUB Y N 8  
A1IUW C8  C9  SING Y N 9  
A1IUW C9  C10 DOUB Y N 10 
A1IUW C10 C5  SING Y N 11 
A1IUW C11 C8  SING N N 12 
A1IUW O   C11 DOUB N N 13 
A1IUW N   C11 SING N N 14 
A1IUW C12 C6  SING N N 15 
A1IUW C4  N1  SING Y N 16 
A1IUW N1  C13 SING Y N 17 
A1IUW C13 C14 DOUB Y N 18 
A1IUW C3  C14 SING Y N 19 
A1IUW C14 C15 SING N N 20 
A1IUW C16 C15 SING N N 21 
A1IUW C   C16 SING N N 22 
A1IUW C15 O1  DOUB N N 23 
A1IUW C17 C13 SING N N 24 
A1IUW N1  HN1 SING N N 25 
A1IUW C7  H8  SING N N 26 
A1IUW C10 H10 SING N N 27 
A1IUW N   H   SING N N 28 
A1IUW N   H1  SING N N 29 
A1IUW C   H3  SING N N 30 
A1IUW C   H2  SING N N 31 
A1IUW C1  H4  SING N N 32 
A1IUW C1  H5  SING N N 33 
A1IUW C12 H11 SING N N 34 
A1IUW C12 H13 SING N N 35 
A1IUW C12 H12 SING N N 36 
A1IUW C2  H6  SING N N 37 
A1IUW C2  H7  SING N N 38 
A1IUW C9  H9  SING N N 39 
A1IUW C16 H14 SING N N 40 
A1IUW C16 H15 SING N N 41 
A1IUW C17 H17 SING N N 42 
A1IUW C17 H18 SING N N 43 
A1IUW C17 H16 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 
A1IUW InChI            InChI                1.06  "InChI=1S/C18H20N2O2/c1-10-9-12(18(19)22)7-8-13(10)17-14-5-3-4-6-15(21)16(14)11(2)20-17/h7-9,20H,3-6H2,1-2H3,(H2,19,22)" 
A1IUW InChIKey         InChI                1.06  ATVBLDDCYXMXQS-UHFFFAOYSA-N                                                                                              
A1IUW SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c(c2CCCCC(=O)c12)c3ccc(cc3C)C(N)=O"                                                                              
A1IUW SMILES           CACTVS               3.385 "Cc1[nH]c(c2CCCCC(=O)c12)c3ccc(cc3C)C(N)=O"                                                                              
A1IUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1c2c3c(c([nH]2)C)C(=O)CCCC3)C(=O)N"                                                                            
A1IUW SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1c2c3c(c([nH]2)C)C(=O)CCCC3)C(=O)N"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IUW 
_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-methyl-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 
A1IUW "Create component" 2024-11-21 PDBE 
A1IUW "Initial release"  2025-04-02 RCSB 
# 
