data_LEY
#

_chem_comp.id                                   LEY
_chem_comp.name                                 "N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H16 F N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-22
_chem_comp.pdbx_modified_date                   2019-05-03
_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                       261.295
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LEY
_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       5QOR
_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.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
LEY  N1   N1   N  0  1  Y  N  N  -38.286  23.515  76.412  -2.383   0.261  -0.079  N1   LEY   1  
LEY  N3   N2   N  0  1  N  N  N  -39.638  21.941  78.385   0.252  -1.107   0.001  N3   LEY   2  
LEY  C4   C1   C  0  1  Y  N  N  -37.344  24.175  75.732  -3.712   0.468  -0.113  C4   LEY   3  
LEY  C5   C2   C  0  1  Y  N  N  -37.623  22.637  77.265  -2.186  -1.105  -0.040  C5   LEY   4  
LEY  C6   C3   C  0  1  Y  N  N  -36.280  22.767  77.053  -3.430  -1.673  -0.045  C6   LEY   5  
LEY  C7   C4   C  0  1  N  N  N  -38.336  21.705  78.160  -0.899  -1.808   0.000  C7   LEY   6  
LEY  C8   C5   C  0  1  N  N  N  -40.522  20.922  78.944   1.538  -1.808   0.041  C8   LEY   7  
LEY  C10  C6   C  0  1  Y  N  N  -40.401  21.557  81.378   3.193  -0.373  -1.168  C10  LEY   8  
LEY  C13  C7   C  0  1  Y  N  N  -39.529  19.042  82.102   4.190   0.606   1.219  C13  LEY   9  
LEY  C1   C8   C  0  1  N  N  N  -36.598  26.356  74.722  -4.531   2.365   1.258  C1   LEY  10  
LEY  C11  C9   C  0  1  Y  N  N  -40.132  21.282  82.710   4.222   0.550  -1.178  C11  LEY  11  
LEY  C12  C10  C  0  1  Y  N  N  -39.705  20.026  83.033   4.721   1.041   0.017  C12  LEY  12  
LEY  C14  C11  C  0  1  Y  N  N  -39.793  19.340  80.772   3.154  -0.309   1.225  C14  LEY  13  
LEY  C2   C12  C  0  1  N  N  N  -37.611  25.211  74.689  -4.386   1.815  -0.163  C2   LEY  14  
LEY  C3   C13  C  0  1  N  N  N  -39.039  25.743  74.775  -3.540   2.777  -0.998  C3   LEY  15  
LEY  C9   C14  C  0  1  Y  N  N  -40.231  20.599  80.392   2.659  -0.802   0.032  C9   LEY  16  
LEY  F1   F1   F  0  1  N  N  N  -39.444  19.742  84.338   5.727   1.944   0.009  F1   LEY  17  
LEY  N2   N3   N  0  1  Y  N  N  -36.116  23.727  76.097  -4.327  -0.688  -0.096  N2   LEY  18  
LEY  O1   O1   O  0  1  N  N  N  -37.751  20.706  78.609  -0.870  -3.024   0.034  O1   LEY  19  
LEY  H1   H1   H  0  1  N  N  N  -39.276  23.630  76.325  -1.694   0.943  -0.086  H1   LEY  20  
LEY  H2   H2   H  0  1  N  N  N  -40.014  22.841  78.163   0.229  -0.137  -0.026  H2   LEY  21  
LEY  H3   H3   H  0  1  N  N  N  -35.496  22.214  77.549  -3.647  -2.730  -0.020  H3   LEY  22  
LEY  H4   H4   H  0  1  N  N  N  -41.559  21.282  78.869   1.595  -2.409   0.948  H4   LEY  23  
LEY  H5   H5   H  0  1  N  N  N  -40.410  20.001  78.353   1.625  -2.457  -0.831  H5   LEY  24  
LEY  H6   H6   H  0  1  N  N  N  -40.751  22.541  81.103   2.803  -0.755  -2.100  H6   LEY  25  
LEY  H7   H7   H  0  1  N  N  N  -39.193  18.058  82.393   4.579   0.988   2.152  H7   LEY  26  
LEY  H8   H8   H  0  1  N  N  N  -35.579  25.947  74.659  -5.134   1.679   1.853  H8   LEY  27  
LEY  H9   H9   H  0  1  N  N  N  -36.777  27.028  73.870  -3.545   2.468   1.710  H9   LEY  28  
LEY  H10  H10  H  0  1  N  N  N  -36.710  26.917  75.661  -5.019   3.339   1.222  H10  LEY  29  
LEY  H11  H11  H  0  1  N  N  N  -40.257  22.039  83.470   4.636   0.889  -2.116  H11  LEY  30  
LEY  H12  H12  H  0  1  N  N  N  -39.655  18.577  80.020   2.740  -0.649   2.163  H12  LEY  31  
LEY  H13  H13  H  0  1  N  N  N  -37.510  24.722  73.709  -5.372   1.711  -0.615  H13  LEY  32  
LEY  H14  H14  H  0  1  N  N  N  -39.747  24.901  74.749  -2.554   2.881  -0.546  H14  LEY  33  
LEY  H15  H15  H  0  1  N  N  N  -39.166  26.301  75.715  -3.436   2.385  -2.010  H15  LEY  34  
LEY  H16  H16  H  0  1  N  N  N  -39.233  26.411  73.923  -4.027   3.752  -1.034  H16  LEY  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
LEY  C2   C1   SING  N  N   1  
LEY  C2   C3   SING  N  N   2  
LEY  C2   C4   SING  N  N   3  
LEY  C4   N2   DOUB  Y  N   4  
LEY  C4   N1   SING  Y  N   5  
LEY  N2   C6   SING  Y  N   6  
LEY  N1   C5   SING  Y  N   7  
LEY  C6   C5   DOUB  Y  N   8  
LEY  C5   C7   SING  N  N   9  
LEY  C7   N3   SING  N  N  10  
LEY  C7   O1   DOUB  N  N  11  
LEY  N3   C8   SING  N  N  12  
LEY  C8   C9   SING  N  N  13  
LEY  C9   C14  DOUB  Y  N  14  
LEY  C9   C10  SING  Y  N  15  
LEY  C14  C13  SING  Y  N  16  
LEY  C10  C11  DOUB  Y  N  17  
LEY  C13  C12  DOUB  Y  N  18  
LEY  C11  C12  SING  Y  N  19  
LEY  C12  F1   SING  N  N  20  
LEY  N1   H1   SING  N  N  21  
LEY  N3   H2   SING  N  N  22  
LEY  C6   H3   SING  N  N  23  
LEY  C8   H4   SING  N  N  24  
LEY  C8   H5   SING  N  N  25  
LEY  C10  H6   SING  N  N  26  
LEY  C13  H7   SING  N  N  27  
LEY  C1   H8   SING  N  N  28  
LEY  C1   H9   SING  N  N  29  
LEY  C1   H10  SING  N  N  30  
LEY  C11  H11  SING  N  N  31  
LEY  C14  H12  SING  N  N  32  
LEY  C2   H13  SING  N  N  33  
LEY  C3   H14  SING  N  N  34  
LEY  C3   H15  SING  N  N  35  
LEY  C3   H16  SING  N  N  36  
#   #
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
LEY  SMILES            ACDLabs               12.01  "n2c(C(NCc1ccc(cc1)F)=O)cnc2C(C)C"  
LEY  InChI             InChI                 1.03   "InChI=1S/C14H16FN3O/c1-9(2)13-16-8-12(18-13)14(19)17-7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)"  
LEY  InChIKey          InChI                 1.03   TURNDZZBBPNUCW-UHFFFAOYSA-N  
LEY  SMILES_CANONICAL  CACTVS                3.385  "CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2"  
LEY  SMILES            CACTVS                3.385  "CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2"  
LEY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(cc2)F"  
LEY  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(cc2)F"  
#   #
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
LEY  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide"  
LEY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[(4-fluorophenyl)methyl]-2-propan-2-yl-1~{H}-imidazole-5-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
LEY  "Create component"  2019-02-22  RCSB  
LEY  "Initial release"   2019-05-08  RCSB  
##
