data_L7F
# 
_chem_comp.id                                    L7F 
_chem_comp.name                                  "2-[(1S,5R)-bicyclo[3.1.0]hexan-1-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                     L7F 
_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        7GC1 
_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 
L7F N1  N1  N 0 1 N N N N N N 8.931  -0.638 20.763 0.995  0.888  0.425  N1  L7F 1  
L7F C4  C1  C 0 1 Y N N N N N 8.391  -0.054 18.441 2.116  -1.224 0.050  C4  L7F 2  
L7F C5  C2  C 0 1 Y N N N N N 8.065  -0.076 19.798 2.166  0.155  0.199  C5  L7F 3  
L7F C6  C3  C 0 1 N N N N N N 10.123 -0.159 21.161 -0.194 0.400  0.022  C6  L7F 4  
L7F C7  C4  C 0 1 N N N N N N 10.842 -1.064 22.135 -1.466 1.125  0.377  C7  L7F 5  
L7F C8  C5  C 0 1 N N R N N N 12.345 -0.756 22.346 -2.664 0.366  -0.198 C8  L7F 6  
L7F C10 C6  C 0 1 N N R N N N 13.370 -1.849 22.456 -4.103 0.870  0.005  C10 L7F 7  
L7F C13 C7  C 0 1 N N N N N N 12.785 0.360  23.300 -2.700 -1.163 0.005  C13 L7F 8  
L7F O   O1  O 0 1 N N N N N N 10.611 0.896  20.764 -0.241 -0.624 -0.628 O   L7F 9  
L7F N   N2  N 0 1 Y N N N N N 7.589  0.460  17.502 3.217  -1.918 -0.159 N   L7F 10 
L7F C3  C8  C 0 1 Y N N N N N 6.417  0.964  17.904 4.399  -1.339 -0.236 C3  L7F 11 
L7F C2  C9  C 0 1 Y N N N N N 6.003  0.984  19.221 4.530  0.031  -0.098 C2  L7F 12 
L7F C1  C10 C 0 1 Y N N N N N 6.832  0.468  20.208 3.398  0.800  0.118  C1  L7F 13 
L7F C   C11 C 0 1 N N N N N N 6.437  0.543  21.662 3.499  2.295  0.273  C   L7F 14 
L7F C12 C12 C 0 1 N N N N N N 13.643 -0.374 24.319 -3.952 -1.400 0.885  C12 L7F 15 
L7F C11 C13 C 0 1 N N N N N N 14.381 -1.433 23.524 -4.966 -0.371 0.310  C11 L7F 16 
L7F C9  C14 C 0 1 N N N N N N 13.285 -1.005 21.213 -3.440 0.969  -1.370 C9  L7F 17 
L7F H1  H1  H 0 1 N N N N N N 8.624  -1.485 21.198 1.040  1.745  0.877  H1  L7F 18 
L7F H2  H2  H 0 1 N N N N N N 9.338  -0.473 18.134 1.166  -1.734 0.111  H2  L7F 19 
L7F H3  H3  H 0 1 N N N N N N 10.339 -0.981 23.110 -1.560 1.183  1.462  H3  L7F 20 
L7F H4  H4  H 0 1 N N N N N N 10.756 -2.096 21.765 -1.440 2.131  -0.040 H4  L7F 21 
L7F H5  H5  H 0 1 N N N N N N 13.044 -2.899 22.416 -4.311 1.778  0.572  H5  L7F 22 
L7F H6  H6  H 0 1 N N N N N N 13.370 1.125  22.769 -2.805 -1.673 -0.953 H6  L7F 23 
L7F H7  H7  H 0 1 N N N N N N 11.916 0.832  23.782 -1.801 -1.501 0.522  H7  L7F 24 
L7F H8  H8  H 0 1 N N N N N N 5.757  1.379  17.156 5.278  -1.943 -0.408 H8  L7F 25 
L7F H9  H9  H 0 1 N N N N N N 5.040  1.398  19.482 5.503  0.496  -0.161 H9  L7F 26 
L7F H10 H10 H 0 1 N N N N N N 5.884  -0.367 21.940 3.649  2.542  1.324  H10 L7F 27 
L7F H11 H11 H 0 1 N N N N N N 7.341  0.627  22.283 4.342  2.665  -0.311 H11 L7F 28 
L7F H12 H12 H 0 1 N N N N N N 5.798  1.424  21.823 2.579  2.760  -0.082 H12 L7F 29 
L7F H13 H13 H 0 1 N N N N N N 14.354 0.317  24.795 -4.326 -2.416 0.759  H13 L7F 30 
L7F H14 H14 H 0 1 N N N N N N 13.013 -0.840 25.091 -3.732 -1.198 1.933  H14 L7F 31 
L7F H15 H15 H 0 1 N N N N N N 14.651 -2.287 24.163 -5.722 -0.136 1.059  H15 L7F 32 
L7F H16 H16 H 0 1 N N N N N N 15.290 -1.017 23.064 -5.434 -0.744 -0.601 H16 L7F 33 
L7F H17 H17 H 0 1 N N N N N N 12.912 -1.443 20.276 -3.141 1.960  -1.714 H17 L7F 34 
L7F H18 H18 H 0 1 N N N N N N 14.079 -0.278 20.987 -3.788 0.288  -2.147 H18 L7F 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 
L7F N   C3  DOUB Y N 1  
L7F N   C4  SING Y N 2  
L7F C3  C2  SING Y N 3  
L7F C4  C5  DOUB Y N 4  
L7F C2  C1  DOUB Y N 5  
L7F C5  C1  SING Y N 6  
L7F C5  N1  SING N N 7  
L7F C1  C   SING N N 8  
L7F N1  C6  SING N N 9  
L7F O   C6  DOUB N N 10 
L7F C6  C7  SING N N 11 
L7F C9  C8  SING N N 12 
L7F C9  C10 SING N N 13 
L7F C7  C8  SING N N 14 
L7F C8  C10 SING N N 15 
L7F C8  C13 SING N N 16 
L7F C10 C11 SING N N 17 
L7F C13 C12 SING N N 18 
L7F C11 C12 SING N N 19 
L7F N1  H1  SING N N 20 
L7F C4  H2  SING N N 21 
L7F C7  H3  SING N N 22 
L7F C7  H4  SING N N 23 
L7F C10 H5  SING N N 24 
L7F C13 H6  SING N N 25 
L7F C13 H7  SING N N 26 
L7F C3  H8  SING N N 27 
L7F C2  H9  SING N N 28 
L7F C   H10 SING N N 29 
L7F C   H11 SING N N 30 
L7F C   H12 SING N N 31 
L7F C12 H13 SING N N 32 
L7F C12 H14 SING N N 33 
L7F C11 H15 SING N N 34 
L7F C11 H16 SING N N 35 
L7F C9  H17 SING N N 36 
L7F C9  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 
L7F SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C)CC12CC2CCC1"                                                                                                 
L7F InChI            InChI                1.06  "InChI=1S/C14H18N2O/c1-10-4-6-15-9-12(10)16-13(17)8-14-5-2-3-11(14)7-14/h4,6,9,11H,2-3,5,7-8H2,1H3,(H,16,17)/t11-,14+/m1/s1" 
L7F InChIKey         InChI                1.06  ZVPGUVBZPWGJPX-RISCZKNCSA-N                                                                                                  
L7F SMILES_CANONICAL CACTVS               3.385 "Cc1ccncc1NC(=O)C[C@@]23CCC[C@@H]2C3"                                                                                        
L7F SMILES           CACTVS               3.385 "Cc1ccncc1NC(=O)C[C]23CCC[CH]2C3"                                                                                            
L7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)C[C@@]23CCC[C@@H]2C3"                                                                                        
L7F SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)CC23CCCC2C3"                                                                                                 
# 
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 
L7F "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(1S,5R)-bicyclo[3.1.0]hexan-1-yl]-N-(4-methylpyridin-3-yl)acetamide"          
L7F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(1~{S},5~{R})-1-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 
L7F "Create component" 2023-08-15 RCSB 
L7F "Initial release"  2023-11-08 RCSB 
# 
