data_UGP
#

_chem_comp.id                                   UGP
_chem_comp.name                                 "2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H13 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-18
_chem_comp.pdbx_modified_date                   2020-05-22
_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                       251.283
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UGP
_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       5RGX
_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
UGP  N1   N1   N  0  1  N  N  N   7.395  -0.438  21.107   1.662   0.428   0.998  N1   UGP   1  
UGP  C4   C1   C  0  1  Y  N  N   7.252   0.001  18.701   2.637  -1.069  -0.635  C4   UGP   2  
UGP  C5   C2   C  0  1  Y  N  N   6.734   0.114  19.993   2.736   0.046   0.186  C5   UGP   3  
UGP  C6   C3   C  0  1  N  N  N   8.559   0.008  21.611   0.405   0.076   0.661  C6   UGP   4  
UGP  C7   C4   C  0  1  N  N  N   9.069  -0.775  22.804  -0.737   0.375   1.598  C7   UGP   5  
UGP  C8   C5   C  0  1  Y  N  N  10.555  -0.547  22.952  -2.026  -0.117   0.991  C8   UGP   6  
UGP  C10  C6   C  0  1  Y  N  N  12.409   0.531  24.060  -3.642  -1.866   0.691  C10  UGP   7  
UGP  C13  C7   C  0  1  N  N  N  13.724  -1.489  21.225  -4.745   1.126  -1.210  C13  UGP   8  
UGP  N2   N2   N  0  1  N  N  N  14.439  -2.014  20.505  -5.362   1.809  -1.875  N2   UGP   9  
UGP  C12  C8   C  0  1  Y  N  N  12.810  -0.861  22.144  -3.967   0.263  -0.372  C12  UGP  10  
UGP  C11  C9   C  0  1  Y  N  N  13.291  -0.025  23.149  -4.396  -1.041  -0.117  C11  UGP  11  
UGP  C9   C10  C  0  1  Y  N  N  11.052   0.270  23.961  -2.460  -1.406   1.244  C9   UGP  12  
UGP  C14  C11  C  0  1  Y  N  N  11.444  -1.119  22.045  -2.773   0.721   0.189  C14  UGP  13  
UGP  O    O1   O  0  1  N  N  N   9.192   0.945  21.134   0.193  -0.483  -0.394  O    UGP  14  
UGP  C1   C12  C  0  1  Y  N  N   5.525   0.801  20.180   3.920   0.779   0.190  C1   UGP  15  
UGP  C    C13  C  0  1  N  N  N   4.928   1.004  21.550   4.072   1.996   1.066  C    UGP  16  
UGP  N    N3   N  0  1  Y  N  N   6.653   0.519  17.622   3.649  -1.435  -1.397  N    UGP  17  
UGP  C3   C14  C  0  1  Y  N  N   5.496   1.163  17.811   4.785  -0.765  -1.412  C3   UGP  18  
UGP  C2   C15  C  0  1  Y  N  N   4.909   1.330  19.050   4.955   0.362  -0.630  C2   UGP  19  
UGP  H1   H1   H  0  1  N  N  N   6.966  -1.221  21.557   1.822   0.943   1.804  H1   UGP  20  
UGP  H2   H2   H  0  1  N  N  N   8.182  -0.531  18.566   1.724  -1.646  -0.646  H2   UGP  21  
UGP  H3   H3   H  0  1  N  N  N   8.553  -0.436  23.714  -0.569  -0.128   2.550  H3   UGP  22  
UGP  H4   H4   H  0  1  N  N  N   8.875  -1.847  22.650  -0.800   1.451   1.761  H4   UGP  23  
UGP  H5   H5   H  0  1  N  N  N  12.779   1.169  24.849  -3.975  -2.873   0.892  H5   UGP  24  
UGP  H6   H6   H  0  1  N  N  N  14.347   0.189  23.217  -5.316  -1.403  -0.552  H6   UGP  25  
UGP  H7   H7   H  0  1  N  N  N  10.372   0.707  24.677  -1.874  -2.056   1.876  H7   UGP  26  
UGP  H8   H8   H  0  1  N  N  N  11.074  -1.765  21.262  -2.436   1.729  -0.004  H8   UGP  27  
UGP  H9   H9   H  0  1  N  N  N   4.247   0.171  21.781   4.472   1.699   2.036  H9   UGP  28  
UGP  H10  H10  H  0  1  N  N  N   5.733   1.038  22.299   4.754   2.702   0.593  H10  UGP  29  
UGP  H11  H11  H  0  1  N  N  N   4.368   1.951  21.569   3.099   2.468   1.204  H11  UGP  30  
UGP  H12  H12  H  0  1  N  N  N   4.994   1.575  16.948   5.590  -1.097  -2.051  H12  UGP  31  
UGP  H13  H13  H  0  1  N  N  N   3.977   1.868  19.141   5.889   0.904  -0.650  H13  UGP  32  
#   #
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
UGP  N    C3   DOUB  Y  N   1  
UGP  N    C4   SING  Y  N   2  
UGP  C3   C2   SING  Y  N   3  
UGP  C4   C5   DOUB  Y  N   4  
UGP  C2   C1   DOUB  Y  N   5  
UGP  C5   C1   SING  Y  N   6  
UGP  C5   N1   SING  N  N   7  
UGP  C1   C    SING  N  N   8  
UGP  N2   C13  TRIP  N  N   9  
UGP  N1   C6   SING  N  N  10  
UGP  O    C6   DOUB  N  N  11  
UGP  C13  C12  SING  N  N  12  
UGP  C6   C7   SING  N  N  13  
UGP  C14  C12  DOUB  Y  N  14  
UGP  C14  C8   SING  Y  N  15  
UGP  C12  C11  SING  Y  N  16  
UGP  C7   C8   SING  N  N  17  
UGP  C8   C9   DOUB  Y  N  18  
UGP  C11  C10  DOUB  Y  N  19  
UGP  C9   C10  SING  Y  N  20  
UGP  N1   H1   SING  N  N  21  
UGP  C4   H2   SING  N  N  22  
UGP  C7   H3   SING  N  N  23  
UGP  C7   H4   SING  N  N  24  
UGP  C10  H5   SING  N  N  25  
UGP  C11  H6   SING  N  N  26  
UGP  C9   H7   SING  N  N  27  
UGP  C14  H8   SING  N  N  28  
UGP  C    H9   SING  N  N  29  
UGP  C    H10  SING  N  N  30  
UGP  C    H11  SING  N  N  31  
UGP  C3   H12  SING  N  N  32  
UGP  C2   H13  SING  N  N  33  
#   #
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
UGP  SMILES            ACDLabs               12.01  "N(C(Cc1cccc(C#N)c1)=O)c2cnccc2C"  
UGP  InChI             InChI                 1.03   "InChI=1S/C15H13N3O/c1-11-5-6-17-10-14(11)18-15(19)8-12-3-2-4-13(7-12)9-16/h2-7,10H,8H2,1H3,(H,18,19)"  
UGP  InChIKey          InChI                 1.03   OTFRLGRHXMKEAF-UHFFFAOYSA-N  
UGP  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccncc1NC(=O)Cc2cccc(c2)C#N"  
UGP  SMILES            CACTVS                3.385  "Cc1ccncc1NC(=O)Cc2cccc(c2)C#N"  
UGP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccncc1NC(=O)Cc2cccc(c2)C#N"  
UGP  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccncc1NC(=O)Cc2cccc(c2)C#N"  
#   #
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
UGP  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide"  
UGP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-(3-cyanophenyl)-~{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
UGP  "Create component"  2020-05-18  RCSB  
UGP  "Initial release"   2020-05-27  RCSB  
##
