data_SW7
#

_chem_comp.id                                   SW7
_chem_comp.name                                 4-methylbenzamide
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H9 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-11
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       135.163
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SW7
_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       5RA7
_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
SW7  C4  C1  C  0  1  Y  N  N  50.837  113.330  30.121   0.628  -0.031   0.001  C4  SW7   1  
SW7  C5  C2  C  0  1  Y  N  N  51.720  113.667  31.155  -0.094  -1.226   0.000  C5  SW7   2  
SW7  C6  C3  C  0  1  Y  N  N  51.302  114.522  32.178  -1.473  -1.194  -0.000  C6  SW7   3  
SW7  C7  C4  C  0  1  N  N  N  51.248  112.308  29.082   2.106  -0.058   0.000  C7  SW7   4  
SW7  N   N1  N  0  1  N  N  N  52.318  111.482  29.376   2.801   1.097   0.001  N   SW7   5  
SW7  C   C5  C  0  1  N  N  N  49.543  115.984  33.248  -3.647   0.045   0.000  C   SW7   6  
SW7  O   O1  O  0  1  N  N  N  50.656  112.153  28.018   2.695  -1.121  -0.001  O   SW7   7  
SW7  C1  C6  C  0  1  Y  N  N  50.009  115.053  32.170  -2.141   0.018   0.000  C1  SW7   8  
SW7  C2  C7  C  0  1  Y  N  N  49.128  114.720  31.125  -1.431   1.206   0.001  C2  SW7   9  
SW7  C3  C8  C  0  1  Y  N  N  49.552  113.862  30.102  -0.051   1.188  -0.004  C3  SW7  10  
SW7  H1  H1  H  0  1  N  N  N  52.723  113.266  31.161   0.426  -2.172  -0.001  H1  SW7  11  
SW7  H2  H2  H  0  1  N  N  N  51.981  114.774  32.979  -2.033  -2.117  -0.001  H2  SW7  12  
SW7  H3  H3  H  0  1  N  N  N  52.596  110.774  28.727   2.331   1.946   0.002  H3  SW7  13  
SW7  H4  H4  H  0  1  N  N  N  52.813  111.593  30.238   3.771   1.080   0.001  H4  SW7  14  
SW7  H5  H5  H  0  1  N  N  N  49.088  115.403  34.064  -4.011   0.051   1.028  H5  SW7  15  
SW7  H6  H6  H  0  1  N  N  N  50.400  116.553  33.637  -3.995   0.941  -0.513  H6  SW7  16  
SW7  H7  H7  H  0  1  N  N  N  48.799  116.680  32.834  -4.027  -0.838  -0.514  H7  SW7  17  
SW7  H8  H8  H  0  1  N  N  N  48.127  115.125  31.111  -1.958   2.148   0.001  H8  SW7  18  
SW7  H9  H9  H  0  1  N  N  N  48.878  113.613  29.295   0.502   2.116  -0.003  H9  SW7  19  
#   #
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
SW7  O   C7  DOUB  N  N   1  
SW7  C7  N   SING  N  N   2  
SW7  C7  C4  SING  N  N   3  
SW7  C3  C4  DOUB  Y  N   4  
SW7  C3  C2  SING  Y  N   5  
SW7  C4  C5  SING  Y  N   6  
SW7  C2  C1  DOUB  Y  N   7  
SW7  C5  C6  DOUB  Y  N   8  
SW7  C1  C6  SING  Y  N   9  
SW7  C1  C   SING  N  N  10  
SW7  C5  H1  SING  N  N  11  
SW7  C6  H2  SING  N  N  12  
SW7  N   H3  SING  N  N  13  
SW7  N   H4  SING  N  N  14  
SW7  C   H5  SING  N  N  15  
SW7  C   H6  SING  N  N  16  
SW7  C   H7  SING  N  N  17  
SW7  C2  H8  SING  N  N  18  
SW7  C3  H9  SING  N  N  19  
#   #
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
SW7  InChI             InChI                 1.03   "InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)"  
SW7  InChIKey          InChI                 1.03   UHBGYFCCKRAEHA-UHFFFAOYSA-N  
SW7  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1)C(N)=O"  
SW7  SMILES            CACTVS                3.385  "Cc1ccc(cc1)C(N)=O"  
SW7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1)C(=O)N"  
SW7  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1)C(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          SW7
_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       4-methylbenzamide
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SW7  "Create component"  2020-03-11  RCSB  
SW7  "Initial release"   2020-07-22  RCSB  
##
