data_LD7
#

_chem_comp.id                                   LD7
_chem_comp.name                                 "3-ethyl-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H12 F N3 O2"
_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                       249.241
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LD7
_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       5QOQ
_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
LD7  N1   N1   N  0  1  Y  N  N  -38.935  24.850  75.722   3.363  -1.510   0.360  N1   LD7   1  
LD7  N3   N2   N  0  1  N  N  N  -40.460  21.884  78.273  -0.149   0.657   0.020  N3   LD7   2  
LD7  C4   C1   C  0  1  Y  N  N  -38.810  23.048  76.968   2.266   0.256   0.152  C4   LD7   3  
LD7  C5   C2   C  0  1  N  N  N  -39.182  21.953  77.879   1.100   1.162   0.021  C5   LD7   4  
LD7  C6   C3   C  0  1  N  N  N  -41.016  20.676  78.875  -1.302   1.552  -0.109  C6   LD7   5  
LD7  C7   C4   C  0  1  Y  N  N  -40.617  20.478  80.318  -2.573   0.742  -0.082  C7   LD7   6  
LD7  C8   C5   C  0  1  Y  N  N  -40.785  21.492  81.245  -3.106   0.254  -1.261  C8   LD7   7  
LD7  C10  C6   C  0  1  Y  N  N  -39.920  20.116  82.958  -4.905  -0.743  -0.033  C10  LD7   8  
LD7  C1   C7   C  0  1  N  N  N  -35.223  24.491  75.445   6.287  -0.850  -1.039  C1   LD7   9  
LD7  C11  C8   C  0  1  Y  N  N  -39.737  19.081  82.085  -4.366  -0.260   1.147  C11  LD7  10  
LD7  C12  C9   C  0  1  Y  N  N  -40.094  19.270  80.757  -3.201   0.483   1.121  C12  LD7  11  
LD7  C2   C10  C  0  1  N  N  N  -36.579  24.963  74.931   5.724  -0.670   0.372  C2   LD7  12  
LD7  C3   C11  C  0  1  Y  N  N  -37.721  24.396  75.692   4.224  -0.537   0.302  C3   LD7  13  
LD7  C9   C12  C  0  1  Y  N  N  -40.434  21.322  82.577  -4.271  -0.488  -1.238  C9   LD7  14  
LD7  F1   F1   F  0  1  N  N  N  -39.566  19.942  84.262  -6.044  -1.470  -0.009  F1   LD7  15  
LD7  N2   N3   N  0  1  Y  N  N  -37.617  23.293  76.470   3.536   0.607   0.168  N2   LD7  16  
LD7  O1   O1   O  0  1  Y  N  N  -39.688  23.989  76.555   2.232  -1.079   0.276  O1   LD7  17  
LD7  O2   O2   O  0  1  N  N  N  -38.333  21.131  78.231   1.270   2.360  -0.085  O2   LD7  18  
LD7  H1   H1   H  0  1  N  N  N  -41.050  22.682  78.151  -0.286  -0.300   0.105  H1   LD7  19  
LD7  H2   H2   H  0  1  N  N  N  -42.113  20.735  78.823  -1.306   2.261   0.719  H2   LD7  20  
LD7  H3   H3   H  0  1  N  N  N  -40.668  19.808  78.296  -1.237   2.095  -1.052  H3   LD7  21  
LD7  H4   H4   H  0  1  N  N  N  -41.199  22.437  80.925  -2.611   0.453  -2.200  H4   LD7  22  
LD7  H5   H5   H  0  1  N  N  N  -34.423  24.945  74.842   7.371  -0.946  -0.988  H5   LD7  23  
LD7  H6   H6   H  0  1  N  N  N  -35.105  24.792  76.496   5.863  -1.748  -1.487  H6   LD7  24  
LD7  H7   H7   H  0  1  N  N  N  -35.163  23.395  75.368   6.027   0.017  -1.647  H7   LD7  25  
LD7  H8   H8   H  0  1  N  N  N  -39.325  18.140  82.420  -4.857  -0.462   2.088  H8   LD7  26  
LD7  H9   H9   H  0  1  N  N  N  -39.962  18.462  80.053  -2.782   0.861   2.042  H9   LD7  27  
LD7  H10  H10  H  0  1  N  N  N  -36.619  26.060  75.005   5.984  -1.537   0.980  H10  LD7  28  
LD7  H11  H11  H  0  1  N  N  N  -36.677  24.663  73.877   6.148   0.229   0.821  H11  LD7  29  
LD7  H12  H12  H  0  1  N  N  N  -40.564  22.121  83.292  -4.688  -0.869  -2.158  H12  LD7  30  
#   #
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
LD7  C2   C1   SING  N  N   1  
LD7  C2   C3   SING  N  N   2  
LD7  C3   N1   DOUB  Y  N   3  
LD7  C3   N2   SING  Y  N   4  
LD7  N1   O1   SING  Y  N   5  
LD7  N2   C4   DOUB  Y  N   6  
LD7  O1   C4   SING  Y  N   7  
LD7  C4   C5   SING  N  N   8  
LD7  C5   O2   DOUB  N  N   9  
LD7  C5   N3   SING  N  N  10  
LD7  N3   C6   SING  N  N  11  
LD7  C6   C7   SING  N  N  12  
LD7  C7   C12  DOUB  Y  N  13  
LD7  C7   C8   SING  Y  N  14  
LD7  C12  C11  SING  Y  N  15  
LD7  C8   C9   DOUB  Y  N  16  
LD7  C11  C10  DOUB  Y  N  17  
LD7  C9   C10  SING  Y  N  18  
LD7  C10  F1   SING  N  N  19  
LD7  N3   H1   SING  N  N  20  
LD7  C6   H2   SING  N  N  21  
LD7  C6   H3   SING  N  N  22  
LD7  C8   H4   SING  N  N  23  
LD7  C1   H5   SING  N  N  24  
LD7  C1   H6   SING  N  N  25  
LD7  C1   H7   SING  N  N  26  
LD7  C11  H8   SING  N  N  27  
LD7  C12  H9   SING  N  N  28  
LD7  C2   H10  SING  N  N  29  
LD7  C2   H11  SING  N  N  30  
LD7  C9   H12  SING  N  N  31  
#   #
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
LD7  SMILES            ACDLabs               12.01  "n2oc(C(NCc1ccc(F)cc1)=O)nc2CC"  
LD7  InChI             InChI                 1.03   "InChI=1S/C12H12FN3O2/c1-2-10-15-12(18-16-10)11(17)14-7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,17)"  
LD7  InChIKey          InChI                 1.03   FNKOMHDIZVWDKR-UHFFFAOYSA-N  
LD7  SMILES_CANONICAL  CACTVS                3.385  "CCc1noc(n1)C(=O)NCc2ccc(F)cc2"  
LD7  SMILES            CACTVS                3.385  "CCc1noc(n1)C(=O)NCc2ccc(F)cc2"  
LD7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCc1nc(on1)C(=O)NCc2ccc(cc2)F"  
LD7  SMILES            "OpenEye OEToolkits"  2.0.6  "CCc1nc(on1)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
LD7  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-ethyl-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide"  
LD7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "3-ethyl-~{N}-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-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
LD7  "Create component"  2019-02-22  RCSB  
LD7  "Initial release"   2019-05-08  RCSB  
##
