data_UH1
#

_chem_comp.id                                   UH1
_chem_comp.name                                 "2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H11 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                       237.257
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UH1
_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       5RGZ
_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
UH1  N1   N1   N  0  1  N  N  N   7.438  -0.403  21.059   1.861   0.846   0.954  N1   UH1   1  
UH1  C4   C1   C  0  1  Y  N  N  12.460   0.421  24.205  -3.405   1.513  -1.353  C4   UH1   2  
UH1  C5   C2   C  0  1  Y  N  N  13.332  -0.158  23.299  -4.133   0.385  -1.037  C5   UH1   3  
UH1  C6   C3   C  0  1  Y  N  N  12.827  -0.896  22.231  -3.703  -0.454  -0.007  C6   UH1   4  
UH1  C7   C4   C  0  1  N  N  N  13.721  -1.457  21.250  -4.454  -1.627   0.327  C7   UH1   5  
UH1  C8   C5   C  0  1  Y  N  N  11.451  -1.060  22.083  -2.537  -0.144   0.697  C8   UH1   6  
UH1  C10  C6   C  0  1  Y  N  N   5.541   0.839  20.168   2.771  -1.102  -0.165  C10  UH1   7  
UH1  C13  C7   C  0  1  Y  N  N   7.182  -0.015  18.664   4.207   0.742   0.368  C13  UH1   8  
UH1  N    N2   N  0  1  N  N  N  14.455  -1.896  20.493  -5.050  -2.557   0.592  N    UH1   9  
UH1  C3   C8   C  0  1  Y  N  N  11.092   0.264  24.050  -2.247   1.811  -0.656  C3   UH1  10  
UH1  C2   C9   C  0  1  Y  N  N  10.574  -0.474  22.991  -1.819   0.987   0.370  C2   UH1  11  
UH1  C1   C10  C  0  1  N  N  N   9.082  -0.618  22.805  -0.560   1.324   1.128  C1   UH1  12  
UH1  C    C11  C  0  1  N  N  N   8.592   0.089  21.556   0.622   0.682   0.449  C    UH1  13  
UH1  O    O1   O  0  1  N  N  N   9.197   1.039  21.060   0.459   0.016  -0.552  O    UH1  14  
UH1  C9   C12  C  0  1  Y  N  N   6.706   0.108  19.969   2.944   0.165   0.388  C9   UH1  15  
UH1  N2   N3   N  0  1  Y  N  N   6.590   0.551  17.606   5.229   0.104  -0.166  N2   UH1  16  
UH1  C12  C13  C  0  1  Y  N  N   5.475   1.257  17.828   5.100  -1.098  -0.692  C12  UH1  17  
UH1  C11  C14  C  0  1  Y  N  N   4.915   1.427  19.083   3.874  -1.738  -0.710  C11  UH1  18  
UH1  H1   H1   H  0  1  N  N  N   7.064  -1.213  21.510   2.002   1.441   1.708  H1   UH1  19  
UH1  H2   H2   H  0  1  N  N  N  12.846   0.996  25.034  -3.736   2.162  -2.150  H2   UH1  20  
UH1  H3   H3   H  0  1  N  N  N  14.399  -0.038  23.420  -5.034   0.151  -1.585  H3   UH1  21  
UH1  H4   H4   H  0  1  N  N  N  11.064  -1.644  21.261  -2.200  -0.788   1.495  H4   UH1  22  
UH1  H5   H5   H  0  1  N  N  N   5.128   0.947  21.160   1.802  -1.578  -0.165  H5   UH1  23  
UH1  H6   H6   H  0  1  N  N  N   8.076  -0.598  18.499   4.352   1.724   0.794  H6   UH1  24  
UH1  H7   H7   H  0  1  N  N  N  10.419   0.721  24.761  -1.679   2.693  -0.910  H7   UH1  25  
UH1  H8   H8   H  0  1  N  N  N   8.572  -0.187  23.679  -0.426   2.405   1.147  H8   UH1  26  
UH1  H9   H9   H  0  1  N  N  N   8.836  -1.687  22.727  -0.640   0.950   2.149  H9   UH1  27  
UH1  H10  H10  H  0  1  N  N  N   4.986   1.719  16.983   5.962  -1.588  -1.120  H10  UH1  28  
UH1  H11  H11  H  0  1  N  N  N   4.012   2.005  19.212   3.778  -2.722  -1.143  H11  UH1  29  
#   #
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
UH1  N2   C12  DOUB  Y  N   1  
UH1  N2   C13  SING  Y  N   2  
UH1  C12  C11  SING  Y  N   3  
UH1  C13  C9   DOUB  Y  N   4  
UH1  C11  C10  DOUB  Y  N   5  
UH1  C9   C10  SING  Y  N   6  
UH1  C9   N1   SING  N  N   7  
UH1  N    C7   TRIP  N  N   8  
UH1  N1   C    SING  N  N   9  
UH1  O    C    DOUB  N  N  10  
UH1  C7   C6   SING  N  N  11  
UH1  C    C1   SING  N  N  12  
UH1  C8   C6   DOUB  Y  N  13  
UH1  C8   C2   SING  Y  N  14  
UH1  C6   C5   SING  Y  N  15  
UH1  C1   C2   SING  N  N  16  
UH1  C2   C3   DOUB  Y  N  17  
UH1  C5   C4   DOUB  Y  N  18  
UH1  C3   C4   SING  Y  N  19  
UH1  N1   H1   SING  N  N  20  
UH1  C4   H2   SING  N  N  21  
UH1  C5   H3   SING  N  N  22  
UH1  C8   H4   SING  N  N  23  
UH1  C10  H5   SING  N  N  24  
UH1  C13  H6   SING  N  N  25  
UH1  C3   H7   SING  N  N  26  
UH1  C1   H8   SING  N  N  27  
UH1  C1   H9   SING  N  N  28  
UH1  C12  H10  SING  N  N  29  
UH1  C11  H11  SING  N  N  30  
#   #
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
UH1  SMILES            ACDLabs               12.01  "N(C(Cc1cc(ccc1)C#N)=O)c2cccnc2"  
UH1  InChI             InChI                 1.03   "InChI=1S/C14H11N3O/c15-9-12-4-1-3-11(7-12)8-14(18)17-13-5-2-6-16-10-13/h1-7,10H,8H2,(H,17,18)"  
UH1  InChIKey          InChI                 1.03   DSTLUTUEFNLBST-UHFFFAOYSA-N  
UH1  SMILES_CANONICAL  CACTVS                3.385  "O=C(Cc1cccc(c1)C#N)Nc2cccnc2"  
UH1  SMILES            CACTVS                3.385  "O=C(Cc1cccc(c1)C#N)Nc2cccnc2"  
UH1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)C#N)CC(=O)Nc2cccnc2"  
UH1  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)C#N)CC(=O)Nc2cccnc2"  
#   #
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
UH1  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide"  
UH1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-(3-cyanophenyl)-~{N}-pyridin-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
UH1  "Create component"  2020-05-18  RCSB  
UH1  "Initial release"   2020-05-27  RCSB  
##
