data_S0P
#

_chem_comp.id                                   S0P
_chem_comp.name                                 "~{N}-(4-cyanophenyl)ethanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H8 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-03
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       160.173
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    S0P
_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       5R57
_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
S0P  N1  N1  N  0  1  N  N  N  13.115  22.429  2.354   1.940  -0.757  -0.257  N1  S0P   1  
S0P  C4  C1  C  0  1  Y  N  N  10.772  23.102  2.121   0.089   0.782  -0.414  C4  S0P   2  
S0P  C5  C2  C  0  1  Y  N  N   9.795  24.073  2.196  -1.262   1.038  -0.337  C5  S0P   3  
S0P  C6  C3  C  0  1  Y  N  N  10.129  25.363  2.567  -2.150   0.006  -0.022  C6  S0P   4  
S0P  C7  C4  C  0  1  Y  N  N  11.444  25.678  2.873  -1.663  -1.283   0.215  C7  S0P   5  
S0P  C8  C5  C  0  1  Y  N  N  12.423  24.704  2.803  -0.311  -1.531   0.136  C8  S0P   6  
S0P  C1  C6  C  0  1  N  N  N  11.881  20.416  2.939   4.301  -0.039  -0.089  C1  S0P   7  
S0P  C2  C7  C  0  1  N  N  N  13.013  21.083  2.211   2.825   0.192   0.108  C2  S0P   8  
S0P  C3  C8  C  0  1  Y  N  N  12.090  23.405  2.436   0.570  -0.502  -0.178  C3  S0P   9  
S0P  C9  C9  C  0  1  N  N  N   9.110  26.379  2.614  -3.555   0.268   0.060  C9  S0P  10  
S0P  N2  N2  N  0  1  N  N  N   8.221  27.104  2.551  -4.670   0.476   0.124  N2  S0P  11  
S0P  O1  O1  O  0  1  N  N  N  13.806  20.430  1.547   2.433   1.231   0.595  O1  S0P  12  
S0P  H1  H1  H  0  1  N  N  N  14.048  22.784  2.410   2.255  -1.616  -0.579  H1  S0P  13  
S0P  H2  H2  H  0  1  N  N  N  10.510  22.100  1.815   0.776   1.578  -0.662  H2  S0P  14  
S0P  H3  H3  H  0  1  N  N  N   8.769  23.826  1.965  -1.634   2.035  -0.520  H3  S0P  15  
S0P  H4  H4  H  0  1  N  N  N  11.704  26.684  3.166  -2.346  -2.083   0.459  H4  S0P  16  
S0P  H5  H5  H  0  1  N  N  N  13.448  24.953  3.034   0.067  -2.527   0.318  H5  S0P  17  
S0P  H6  H6  H  0  1  N  N  N  11.919  19.331  2.762   4.506  -0.196  -1.148  H6  S0P  18  
S0P  H7  H7  H  0  1  N  N  N  11.971  20.615  4.017   4.855   0.832   0.263  H7  S0P  19  
S0P  H8  H8  H  0  1  N  N  N  10.924  20.814  2.571   4.610  -0.918   0.476  H8  S0P  20  
#   #
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
S0P  O1  C2  DOUB  N  N   1  
S0P  C4  C5  DOUB  Y  N   2  
S0P  C4  C3  SING  Y  N   3  
S0P  C5  C6  SING  Y  N   4  
S0P  C2  N1  SING  N  N   5  
S0P  C2  C1  SING  N  N   6  
S0P  N1  C3  SING  N  N   7  
S0P  C3  C8  DOUB  Y  N   8  
S0P  N2  C9  TRIP  N  N   9  
S0P  C6  C9  SING  N  N  10  
S0P  C6  C7  DOUB  Y  N  11  
S0P  C8  C7  SING  Y  N  12  
S0P  N1  H1  SING  N  N  13  
S0P  C4  H2  SING  N  N  14  
S0P  C5  H3  SING  N  N  15  
S0P  C7  H4  SING  N  N  16  
S0P  C8  H5  SING  N  N  17  
S0P  C1  H6  SING  N  N  18  
S0P  C1  H7  SING  N  N  19  
S0P  C1  H8  SING  N  N  20  
#   #
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
S0P  InChI             InChI                 1.03   "InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)"  
S0P  InChIKey          InChI                 1.03   UFKRTEWFEYWIHD-UHFFFAOYSA-N  
S0P  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1ccc(cc1)C#N"  
S0P  SMILES            CACTVS                3.385  "CC(=O)Nc1ccc(cc1)C#N"  
S0P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=O)Nc1ccc(cc1)C#N"  
S0P  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=O)Nc1ccc(cc1)C#N"  
#
_pdbx_chem_comp_identifier.comp_id          S0P
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "~{N}-(4-cyanophenyl)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
S0P  "Create component"  2020-03-03  RCSB  
S0P  "Initial release"   2020-07-01  RCSB  
##
