data_A1L5O
# 
_chem_comp.id                                    A1L5O 
_chem_comp.name                                  N-cycloheptyl-4,6-dimethyl-1H-indole-2-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H24 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        284.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L5O 
_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        9KBE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L5O C13  C1  C 0 1 N N N N N N -30.785 10.401 -10.204 -3.729 -1.253 -0.865 C13  A1L5O 1  
A1L5O C15  C2  C 0 1 N N N N N N -31.469 8.050  -9.510  -5.936 -1.136 0.246  C15  A1L5O 2  
A1L5O C17  C3  C 0 1 N N N N N N -29.859 9.130  -7.860  -4.880 1.136  0.801  C17  A1L5O 3  
A1L5O C20  C4  C 0 1 Y N N N N N -25.861 10.610 -14.511 2.634  -0.725 0.043  C20  A1L5O 4  
A1L5O C21  C5  C 0 1 Y N N N N N -25.461 9.799  -15.607 3.674  -1.636 0.204  C21  A1L5O 5  
A1L5O C01  C6  C 0 1 N N N N N N -24.035 9.367  -17.649 6.099  -2.179 0.417  C01  A1L5O 6  
A1L5O C02  C7  C 0 1 Y N N N N N -24.466 10.240 -16.471 4.976  -1.190 0.242  C02  A1L5O 7  
A1L5O C03  C8  C 0 1 Y N N N N N -23.861 11.481 -16.265 5.264  0.164  0.121  C03  A1L5O 8  
A1L5O C04  C9  C 0 1 Y N N N N N -24.254 12.276 -15.191 4.261  1.076  -0.037 C04  A1L5O 9  
A1L5O C05  C10 C 0 1 N N N N N N -23.595 13.635 -14.962 4.587  2.542  -0.167 C05  A1L5O 10 
A1L5O C06  C11 C 0 1 Y N N N N N -25.268 11.829 -14.311 2.928  0.648  -0.073 C06  A1L5O 11 
A1L5O C07  C12 C 0 1 Y N N N N N -25.882 12.381 -13.154 1.693  1.324  -0.221 C07  A1L5O 12 
A1L5O C08  C13 C 0 1 Y N N N N N -26.819 11.449 -12.726 0.704  0.393  -0.182 C08  A1L5O 13 
A1L5O C09  C14 C 0 1 N N N N N N -27.722 11.614 -11.506 -0.735 0.671  -0.301 C09  A1L5O 14 
A1L5O C12  C15 C 0 1 N N N N N N -29.328 10.681 -9.832  -3.057 -0.062 -0.365 C12  A1L5O 15 
A1L5O C14  C16 C 0 1 N N N N N N -31.026 8.961  -10.652 -5.239 -1.028 -1.083 C14  A1L5O 16 
A1L5O C16  C17 C 0 1 N N N N N N -30.373 7.828  -8.470  -6.122 0.233  0.927  C16  A1L5O 17 
A1L5O C18  C18 C 0 1 N N N N N N -28.782 9.791  -8.716  -3.595 0.382  1.011  C18  A1L5O 18 
A1L5O N11  N1  N 0 1 N N N N N N -28.487 10.490 -11.002 -1.624 -0.340 -0.247 N11  A1L5O 19 
A1L5O N19  N2  N 0 1 Y N N N N N -26.793 10.406 -13.541 1.268  -0.860 -0.031 N19  A1L5O 20 
A1L5O O10  O1  O 0 1 N N N N N N -27.792 12.663 -10.962 -1.122 1.815  -0.447 O10  A1L5O 21 
A1L5O H132 H1  H 0 0 N N N N N N -31.415 10.604 -9.326  -3.274 -1.543 -1.812 H132 A1L5O 22 
A1L5O H131 H2  H 0 0 N N N N N N -31.072 11.075 -11.025 -3.594 -2.062 -0.147 H131 A1L5O 23 
A1L5O H151 H3  H 0 0 N N N N N N -32.338 8.507  -9.013  -6.915 -1.591 0.095  H151 A1L5O 24 
A1L5O H152 H4  H 0 0 N N N N N N -31.757 7.075  -9.930  -5.347 -1.778 0.902  H152 A1L5O 25 
A1L5O H171 H5  H 0 0 N N N N N N -30.703 9.827  -7.754  -4.868 1.584  -0.193 H171 A1L5O 26 
A1L5O H172 H6  H 0 0 N N N N N N -29.437 8.912  -6.868  -4.945 1.931  1.544  H172 A1L5O 27 
A1L5O H211 H7  H 0 0 N N N N N N -25.930 8.840  -15.769 3.460  -2.691 0.299  H211 A1L5O 28 
A1L5O H012 H8  H 0 0 N N N N N N -23.213 8.707  -17.335 6.436  -2.522 -0.562 H012 A1L5O 29 
A1L5O H013 H9  H 0 0 N N N N N N -24.887 8.757  -17.984 6.927  -1.700 0.938  H013 A1L5O 30 
A1L5O H011 H10 H 0 0 N N N N N N -23.695 10.008 -18.476 5.747  -3.030 0.999  H011 A1L5O 31 
A1L5O H031 H11 H 0 0 N N N N N N -23.089 11.824 -16.938 6.290  0.497  0.154  H031 A1L5O 32 
A1L5O H052 H12 H 0 0 N N N N N N -24.155 14.411 -15.504 4.731  2.790  -1.219 H052 A1L5O 33 
A1L5O H051 H13 H 0 0 N N N N N N -23.596 13.866 -13.887 3.766  3.134  0.237  H051 A1L5O 34 
A1L5O H053 H14 H 0 0 N N N N N N -22.559 13.606 -15.330 5.500  2.761  0.387  H053 A1L5O 35 
A1L5O H071 H15 H 0 0 N N N N N N -25.663 13.335 -12.698 1.560  2.389  -0.343 H071 A1L5O 36 
A1L5O H121 H16 H 0 0 N N N N N N -29.254 11.728 -9.502  -3.202 0.750  -1.077 H121 A1L5O 37 
A1L5O H141 H17 H 0 0 N N N N N N -31.808 8.960  -11.425 -5.405 -0.036 -1.504 H141 A1L5O 38 
A1L5O H142 H18 H 0 0 N N N N N N -30.092 8.564  -11.075 -5.627 -1.786 -1.763 H142 A1L5O 39 
A1L5O H161 H19 H 0 0 N N N N N N -30.777 7.198  -7.664  -6.972 0.740  0.472  H161 A1L5O 40 
A1L5O H162 H20 H 0 0 N N N N N N -29.531 7.310  -8.953  -6.335 0.074  1.984  H162 A1L5O 41 
A1L5O H181 H21 H 0 0 N N N N N N -28.151 10.408 -8.060  -2.865 1.029  1.498  H181 A1L5O 42 
A1L5O H182 H22 H 0 0 N N N N N N -28.171 8.999  -9.174  -3.782 -0.495 1.631  H182 A1L5O 43 
A1L5O H111 H23 H 0 0 N N N N N N -28.437 9.598  -11.452 -1.315 -1.252 -0.130 H111 A1L5O 44 
A1L5O H191 H24 H 0 0 N N N N N N -27.370 9.593  -13.457 0.779  -1.696 0.023  H191 A1L5O 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 
A1L5O C02 C01  SING N N 1  
A1L5O C03 C02  DOUB Y N 2  
A1L5O C04 C03  SING Y N 3  
A1L5O C05 C04  SING N N 4  
A1L5O C06 C04  DOUB Y N 5  
A1L5O C07 C06  SING Y N 6  
A1L5O C08 C07  DOUB Y N 7  
A1L5O O10 C09  DOUB N N 8  
A1L5O N11 C09  SING N N 9  
A1L5O C12 N11  SING N N 10 
A1L5O C13 C12  SING N N 11 
A1L5O C14 C13  SING N N 12 
A1L5O C15 C14  SING N N 13 
A1L5O C16 C15  SING N N 14 
A1L5O C17 C16  SING N N 15 
A1L5O C18 C17  SING N N 16 
A1L5O C09 C08  SING N N 17 
A1L5O N19 C08  SING Y N 18 
A1L5O C20 N19  SING Y N 19 
A1L5O C21 C20  DOUB Y N 20 
A1L5O C02 C21  SING Y N 21 
A1L5O C06 C20  SING Y N 22 
A1L5O C12 C18  SING N N 23 
A1L5O C13 H132 SING N N 24 
A1L5O C13 H131 SING N N 25 
A1L5O C15 H151 SING N N 26 
A1L5O C15 H152 SING N N 27 
A1L5O C17 H171 SING N N 28 
A1L5O C17 H172 SING N N 29 
A1L5O C21 H211 SING N N 30 
A1L5O C01 H012 SING N N 31 
A1L5O C01 H013 SING N N 32 
A1L5O C01 H011 SING N N 33 
A1L5O C03 H031 SING N N 34 
A1L5O C05 H052 SING N N 35 
A1L5O C05 H051 SING N N 36 
A1L5O C05 H053 SING N N 37 
A1L5O C07 H071 SING N N 38 
A1L5O C12 H121 SING N N 39 
A1L5O C14 H141 SING N N 40 
A1L5O C14 H142 SING N N 41 
A1L5O C16 H161 SING N N 42 
A1L5O C16 H162 SING N N 43 
A1L5O C18 H181 SING N N 44 
A1L5O C18 H182 SING N N 45 
A1L5O N11 H111 SING N N 46 
A1L5O N19 H191 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 
A1L5O InChI            InChI                1.06  "InChI=1S/C18H24N2O/c1-12-9-13(2)15-11-17(20-16(15)10-12)18(21)19-14-7-5-3-4-6-8-14/h9-11,14,20H,3-8H2,1-2H3,(H,19,21)" 
A1L5O InChIKey         InChI                1.06  ANRDRZQBFPDAJD-UHFFFAOYSA-N                                                                                             
A1L5O SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c2cc([nH]c2c1)C(=O)NC3CCCCCC3"                                                                                 
A1L5O SMILES           CACTVS               3.385 "Cc1cc(C)c2cc([nH]c2c1)C(=O)NC3CCCCCC3"                                                                                 
A1L5O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2cc([nH]c2c1)C(=O)NC3CCCCCC3)C"                                                                                 
A1L5O SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2cc([nH]c2c1)C(=O)NC3CCCCCC3)C"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L5O 
_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}-cycloheptyl-4,6-dimethyl-1~{H}-indole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L5O "Create component" 2024-11-08 PDBJ 
A1L5O "Initial release"  2025-11-05 RCSB 
# 
