data_LBO
# 
_chem_comp.id                                    LBO 
_chem_comp.name                                  "2-(3-cyclopropylphenyl)-N-(4-methylpyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 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                        266.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LBO 
_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        7GCC 
_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 
LBO N1  N1  N 0 1 N N N N N N 7.215  -0.769 20.835 2.056  1.004  -0.456 N1  LBO 1  
LBO C4  C1  C 0 1 Y N N N N N 7.064  -0.161 18.478 2.924  -0.650 1.084  C4  LBO 2  
LBO C5  C2  C 0 1 Y N N N N N 6.588  -0.072 19.785 3.077  0.136  -0.050 C5  LBO 3  
LBO C6  C3  C 0 1 N N N N N N 8.388  -0.418 21.393 0.780  0.755  -0.101 C6  LBO 4  
LBO C7  C4  C 0 1 N N N N N N 8.771  -1.264 22.591 -0.301 1.753  -0.428 C7  LBO 5  
LBO C8  C5  C 0 1 Y N N N N N 10.010 -0.709 23.245 -1.626 1.240  0.072  C8  LBO 6  
LBO C10 C6  C 0 1 Y N N N N N 11.065 0.870  24.727 -3.267 1.083  1.809  C10 LBO 7  
LBO C13 C7  C 0 1 Y N N N N N 11.263 -1.042 22.747 -2.417 0.455  -0.746 C13 LBO 8  
LBO C15 C8  C 0 1 N N N N N N 14.143 -2.284 22.585 -4.835 -2.281 -0.691 C15 LBO 9  
LBO O   O1  O 0 1 N N N N N N 9.076  0.532  21.009 0.502  -0.272 0.481  O   LBO 10 
LBO N   N2  N 0 1 Y N N N N N 6.544  0.532  17.462 3.885  -1.464 1.472  N   LBO 11 
LBO C3  C9  C 0 1 Y N N N N N 5.500  1.326  17.730 5.019  -1.567 0.808  C3  LBO 12 
LBO C2  C10 C 0 1 Y N N N N N 4.945  1.461  18.989 5.246  -0.816 -0.331 C2  LBO 13 
LBO C1  C11 C 0 1 Y N N N N N 5.498  0.772  20.060 4.261  0.049  -0.778 C1  LBO 14 
LBO C   C12 C 0 1 N N N N N N 4.989  0.991  21.462 4.470  0.884  -2.015 C   LBO 15 
LBO C12 C13 C 0 1 Y N N N N N 12.415 -0.423 23.213 -3.633 -0.016 -0.287 C12 LBO 16 
LBO C14 C14 C 0 1 N N N N N N 13.757 -0.838 22.658 -4.495 -0.871 -1.179 C14 LBO 17 
LBO C16 C15 C 0 1 N N N N N N 13.857 -1.544 21.339 -5.911 -1.193 -0.695 C16 LBO 18 
LBO C11 C16 C 0 1 Y N N N N N 12.303 0.547  24.197 -4.058 0.298  0.991  C11 LBO 19 
LBO C9  C17 C 0 1 Y N N N N N 9.926  0.236  24.259 -2.049 1.549  1.352  C9  LBO 20 
LBO H1  H1  H 0 1 N N N N N N 6.756  -1.583 21.192 2.268  1.786  -0.989 H1  LBO 21 
LBO H2  H2  H 0 1 N N N N N N 7.894  -0.823 18.277 2.010  -0.590 1.656  H2  LBO 22 
LBO H3  H3  H 0 1 N N N N N N 7.945  -1.261 23.317 -0.074 2.705  0.053  H3  LBO 23 
LBO H4  H4  H 0 1 N N N N N N 8.965  -2.295 22.261 -0.350 1.895  -1.508 H4  LBO 24 
LBO H5  H5  H 0 1 N N N N N N 10.988 1.616  25.505 -3.599 1.328  2.807  H5  LBO 25 
LBO H6  H6  H 0 1 N N N N N N 11.343 -1.799 21.981 -2.086 0.210  -1.744 H6  LBO 26 
LBO H7  H7  H 0 1 N N N N N N 13.444 -3.057 22.937 -4.912 -3.068 -1.441 H7  LBO 27 
LBO H8  H8  H 0 1 N N N N N N 15.174 -2.589 22.818 -4.435 -2.590 0.275  H8  LBO 28 
LBO H9  H9  H 0 1 N N N N N N 5.068  1.892  16.918 5.782  -2.246 1.159  H9  LBO 29 
LBO H10 H10 H 0 1 N N N N N N 4.086  2.099  19.139 6.179  -0.906 -0.868 H10 LBO 30 
LBO H11 H11 H 0 1 N N N N N N 4.194  0.263  21.682 4.929  1.833  -1.739 H11 LBO 31 
LBO H12 H12 H 0 1 N N N N N N 5.815  0.859  22.177 5.124  0.352  -2.706 H12 LBO 32 
LBO H13 H13 H 0 1 N N N N N N 4.587  2.011  21.551 3.510  1.070  -2.495 H13 LBO 33 
LBO H14 H14 H 0 1 N N N N N N 14.583 -0.146 22.879 -4.349 -0.731 -2.250 H14 LBO 34 
LBO H15 H15 H 0 1 N N N N N N 14.675 -1.299 20.646 -6.696 -1.264 -1.448 H15 LBO 35 
LBO H16 H16 H 0 1 N N N N N N 12.945 -1.767 20.765 -6.218 -0.786 0.268  H16 LBO 36 
LBO H17 H17 H 0 1 N N N N N N 13.187 1.054  24.553 -5.008 -0.070 1.350  H17 LBO 37 
LBO H18 H18 H 0 1 N N N N N N 8.964  0.479  24.686 -1.429 2.159  1.992  H18 LBO 38 
# 
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 
LBO N   C3  DOUB Y N 1  
LBO N   C4  SING Y N 2  
LBO C3  C2  SING Y N 3  
LBO C4  C5  DOUB Y N 4  
LBO C2  C1  DOUB Y N 5  
LBO C5  C1  SING Y N 6  
LBO C5  N1  SING N N 7  
LBO C1  C   SING N N 8  
LBO N1  C6  SING N N 9  
LBO O   C6  DOUB N N 10 
LBO C16 C15 SING N N 11 
LBO C16 C14 SING N N 12 
LBO C6  C7  SING N N 13 
LBO C15 C14 SING N N 14 
LBO C7  C8  SING N N 15 
LBO C14 C12 SING N N 16 
LBO C13 C12 DOUB Y N 17 
LBO C13 C8  SING Y N 18 
LBO C12 C11 SING Y N 19 
LBO C8  C9  DOUB Y N 20 
LBO C11 C10 DOUB Y N 21 
LBO C9  C10 SING Y N 22 
LBO N1  H1  SING N N 23 
LBO C4  H2  SING N N 24 
LBO C7  H3  SING N N 25 
LBO C7  H4  SING N N 26 
LBO C10 H5  SING N N 27 
LBO C13 H6  SING N N 28 
LBO C15 H7  SING N N 29 
LBO C15 H8  SING N N 30 
LBO C3  H9  SING N N 31 
LBO C2  H10 SING N N 32 
LBO C   H11 SING N N 33 
LBO C   H12 SING N N 34 
LBO C   H13 SING N N 35 
LBO C14 H14 SING N N 36 
LBO C16 H15 SING N N 37 
LBO C16 H16 SING N N 38 
LBO C11 H17 SING N N 39 
LBO C9  H18 SING N N 40 
# 
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 
LBO SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C)Cc1cccc(c1)C1CC1"                                                                                        
LBO InChI            InChI                1.06  "InChI=1S/C17H18N2O/c1-12-7-8-18-11-16(12)19-17(20)10-13-3-2-4-15(9-13)14-5-6-14/h2-4,7-9,11,14H,5-6,10H2,1H3,(H,19,20)" 
LBO InChIKey         InChI                1.06  PTTAFUMPUWHBTC-UHFFFAOYSA-N                                                                                              
LBO SMILES_CANONICAL CACTVS               3.385 "Cc1ccncc1NC(=O)Cc2cccc(c2)C3CC3"                                                                                        
LBO SMILES           CACTVS               3.385 "Cc1ccncc1NC(=O)Cc2cccc(c2)C3CC3"                                                                                        
LBO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)Cc2cccc(c2)C3CC3"                                                                                        
LBO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)Cc2cccc(c2)C3CC3"                                                                                        
# 
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 
LBO "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-cyclopropylphenyl)-N-(4-methylpyridin-3-yl)acetamide"     
LBO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-cyclopropylphenyl)-~{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 
LBO "Create component" 2023-08-15 RCSB 
LBO "Initial release"  2023-11-08 RCSB 
# 
