data_LCU
# 
_chem_comp.id                                    LCU 
_chem_comp.name                                  "2-[(1R,3s,5S)-bicyclo[3.1.0]hexan-3-yl]-N-(4-methylpyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-15 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        230.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LCU 
_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        7GCD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
LCU N1  N1  N 0 1 N N N N N N 8.144  -0.463 21.116 1.138  0.932  0.344  N1  LCU 1  
LCU C4  C1  C 0 1 Y N N N N N 7.629  -0.166 18.738 2.308  -1.183 0.472  C4  LCU 2  
LCU C5  C2  C 0 1 Y N N N N N 7.291  -0.008 20.084 2.306  0.177  0.190  C5  LCU 3  
LCU C6  C3  C 0 1 N N N N N N 9.259  0.189  21.494 -0.067 0.332  0.274  C6  LCU 4  
LCU C7  C4  C 0 1 N N N N N N 10.042 -0.474 22.612 -1.319 1.118  0.566  C7  LCU 5  
LCU C8  C5  C 0 1 N N N N N N 11.530 -0.130 22.524 -2.540 0.208  0.417  C8  LCU 6  
LCU C10 C6  C 0 1 N N R N N N 12.841 -2.133 22.818 -4.299 -0.480 -1.127 C10 LCU 7  
LCU C13 C7  C 0 1 N N N N N N 12.253 -0.029 23.869 -3.833 0.952  0.831  C13 LCU 8  
LCU N   N2  N 0 1 Y N N N N N 6.863  0.271  17.734 3.408  -1.896 0.332  N   LCU 9  
LCU C1  C8  C 0 1 Y N N N N N 6.088  0.652  20.408 3.483  0.778  -0.250 C1  LCU 10 
LCU C11 C9  C 0 1 N N N N N N 14.108 -1.815 23.546 -4.882 -1.323 0.008  C11 LCU 11 
LCU C2  C10 C 0 1 Y N N N N N 5.292  1.084  19.352 4.613  -0.011 -0.388 C2  LCU 12 
LCU C9  C11 C 0 1 N N N N N N 12.364 -1.150 21.747 -2.799 -0.123 -1.074 C9  LCU 13 
LCU C12 C12 C 0 1 N N S N N N 12.777 -1.443 24.116 -4.956 0.203  0.084  C12 LCU 14 
LCU C   C13 C 0 1 N N N N N N 5.689  0.931  21.836 3.526  2.250  -0.569 C   LCU 15 
LCU O   O1  O 0 1 N N N N N N 9.633  1.238  20.984 -0.144 -0.841 -0.024 O   LCU 16 
LCU C3  C14 C 0 1 Y N N N N N 5.711  0.875  18.052 4.539  -1.357 -0.077 C3  LCU 17 
LCU H1  H1  H 0 1 N N N N N N 7.907  -1.312 21.589 1.195  1.887  0.506  H1  LCU 18 
LCU H2  H2  H 0 1 N N N N N N 8.555  -0.666 18.497 1.401  -1.659 0.814  H2  LCU 19 
LCU H3  H3  H 0 1 N N N N N N 9.650  -0.127 23.579 -1.276 1.504  1.584  H3  LCU 20 
LCU H4  H4  H 0 1 N N N N N N 9.921  -1.565 22.537 -1.398 1.949  -0.135 H4  LCU 21 
LCU H5  H5  H 0 1 N N N N N N 11.623 0.841  22.016 -2.414 -0.704 1.001  H5  LCU 22 
LCU H6  H6  H 0 1 N N N N N N 12.517 -3.182 22.745 -4.783 -0.492 -2.104 H6  LCU 23 
LCU H7  H7  H 0 1 N N N N N N 13.083 0.691  23.813 -3.982 0.886  1.909  H7  LCU 24 
LCU H8  H8  H 0 1 N N N N N N 11.557 0.274  24.665 -3.793 1.994  0.514  H8  LCU 25 
LCU H9  H9  H 0 1 N N N N N N 14.700 -2.621 24.004 -5.808 -1.862 -0.190 H9  LCU 26 
LCU H10 H10 H 0 1 N N N N N N 14.784 -1.035 23.165 -4.179 -1.826 0.673  H10 LCU 27 
LCU H11 H11 H 0 1 N N N N N N 4.352  1.580  19.547 5.543  0.421  -0.727 H11 LCU 28 
LCU H12 H12 H 0 1 N N N N N N 11.750 -1.663 20.992 -2.591 0.745  -1.699 H12 LCU 29 
LCU H13 H13 H 0 1 N N N N N N 13.219 -0.663 21.255 -2.193 -0.973 -1.387 H13 LCU 30 
LCU H14 H14 H 0 1 N N N N N N 12.407 -1.987 24.998 -5.921 0.703  -0.002 H14 LCU 31 
LCU H15 H15 H 0 1 N N N N N N 5.085  0.095  22.218 3.796  2.808  0.328  H15 LCU 32 
LCU H16 H16 H 0 1 N N N N N N 6.592  1.043  22.454 4.266  2.432  -1.347 H16 LCU 33 
LCU H17 H17 H 0 1 N N N N N N 5.099  1.859  21.877 2.545  2.575  -0.917 H17 LCU 34 
LCU H18 H18 H 0 1 N N N N N N 5.075  1.217  17.249 5.418  -1.975 -0.179 H18 LCU 35 
# 
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 
LCU N   C3  DOUB Y N 1  
LCU N   C4  SING Y N 2  
LCU C3  C2  SING Y N 3  
LCU C4  C5  DOUB Y N 4  
LCU C2  C1  DOUB Y N 5  
LCU C5  C1  SING Y N 6  
LCU C5  N1  SING N N 7  
LCU C1  C   SING N N 8  
LCU O   C6  DOUB N N 9  
LCU N1  C6  SING N N 10 
LCU C6  C7  SING N N 11 
LCU C9  C8  SING N N 12 
LCU C9  C10 SING N N 13 
LCU C8  C7  SING N N 14 
LCU C8  C13 SING N N 15 
LCU C10 C11 SING N N 16 
LCU C10 C12 SING N N 17 
LCU C11 C12 SING N N 18 
LCU C13 C12 SING N N 19 
LCU N1  H1  SING N N 20 
LCU C4  H2  SING N N 21 
LCU C7  H3  SING N N 22 
LCU C7  H4  SING N N 23 
LCU C8  H5  SING N N 24 
LCU C10 H6  SING N N 25 
LCU C13 H7  SING N N 26 
LCU C13 H8  SING N N 27 
LCU C11 H9  SING N N 28 
LCU C11 H10 SING N N 29 
LCU C2  H11 SING N N 30 
LCU C9  H12 SING N N 31 
LCU C9  H13 SING N N 32 
LCU C12 H14 SING N N 33 
LCU C   H15 SING N N 34 
LCU C   H16 SING N N 35 
LCU C   H17 SING N N 36 
LCU C3  H18 SING N N 37 
# 
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 
LCU SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C)CC1CC2CC2C1"                                                                                           
LCU InChI            InChI                1.06  "InChI=1S/C14H18N2O/c1-9-2-3-15-8-13(9)16-14(17)6-10-4-11-7-12(11)5-10/h2-3,8,10-12H,4-7H2,1H3,(H,16,17)/t10-,11+,12-" 
LCU InChIKey         InChI                1.06  WEHZCBNACMTKKE-ZSBIGDGJSA-N                                                                                            
LCU SMILES_CANONICAL CACTVS               3.385 "Cc1ccncc1NC(=O)CC2C[C@@H]3C[C@@H]3C2"                                                                                 
LCU SMILES           CACTVS               3.385 "Cc1ccncc1NC(=O)CC2C[CH]3C[CH]3C2"                                                                                     
LCU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)CC2C[C@H]3C[C@H]3C2"                                                                                   
LCU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)CC2CC3CC3C2"                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
LCU "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(1R,3s,5S)-bicyclo[3.1.0]hexan-3-yl]-N-(4-methylpyridin-3-yl)acetamide"       
LCU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(1~{S},5~{R})-3-bicyclo[3.1.0]hexanyl]-~{N}-(4-methylpyridin-3-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LCU "Create component" 2023-08-15 RCSB 
LCU "Initial release"  2023-11-08 RCSB 
# 
