data_8ZX
#

_chem_comp.id                                   8ZX
_chem_comp.name                                 4-methoxybenzamide
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H9 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-11-15
_chem_comp.pdbx_modified_date                   2019-02-22
_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                       151.163
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8ZX
_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       5YQH
_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
8ZX  O1  O1  O  0  1  N  N  N  -3.481  15.870  -20.636   2.994  -1.306  -0.001  O1  8ZX   1  
8ZX  C4  C1  C  0  1  N  N  N  -3.590  15.156  -21.626   2.517  -0.188   0.002  C4  8ZX   2  
8ZX  N1  N1  N  0  1  N  N  N  -4.766  14.894  -22.207   3.326   0.890   0.001  N1  8ZX   3  
8ZX  C1  C2  C  0  1  Y  N  N  -2.320  14.605  -22.203   1.051  -0.011   0.002  C1  8ZX   4  
8ZX  C3  C3  C  0  1  Y  N  N  -2.304  13.812  -23.333   0.501   1.273  -0.001  C3  8ZX   5  
8ZX  C6  C4  C  0  1  Y  N  N  -1.086  13.341  -23.847  -0.867   1.434  -0.002  C6  8ZX   6  
8ZX  C7  C5  C  0  1  Y  N  N   0.128  13.649  -23.244  -1.699   0.321  -0.000  C7  8ZX   7  
8ZX  O2  O2  O  0  1  N  N  N   1.337  13.173  -23.763  -3.047   0.484  -0.001  O2  8ZX   8  
8ZX  C8  C6  C  0  1  N  N  N   2.520  12.927  -22.999  -3.843  -0.702   0.001  C8  8ZX   9  
8ZX  C5  C7  C  0  1  Y  N  N   0.110  14.442  -22.120  -1.156  -0.958   0.002  C5  8ZX  10  
8ZX  C2  C8  C  0  1  Y  N  N  -1.106  14.931  -21.608   0.211  -1.127  -0.003  C2  8ZX  11  
8ZX  H1  H1  H  0  1  N  N  N  -5.606  15.287  -21.834   4.288   0.774  -0.003  H1  8ZX  12  
8ZX  H2  H2  H  0  1  N  N  N  -4.805  14.305  -23.014   2.945   1.782   0.003  H2  8ZX  13  
8ZX  H3  H3  H  0  1  N  N  N  -3.231  13.553  -23.823   1.147   2.139  -0.001  H3  8ZX  14  
8ZX  H4  H4  H  0  1  N  N  N  -1.092  12.724  -24.733  -1.293   2.427  -0.003  H4  8ZX  15  
8ZX  H5  H5  H  0  1  N  N  N   3.316  12.558  -23.663  -3.619  -1.292  -0.888  H5  8ZX  16  
8ZX  H6  H6  H  0  1  N  N  N   2.847  13.861  -22.519  -3.620  -1.289   0.892  H6  8ZX  17  
8ZX  H7  H7  H  0  1  N  N  N   2.308  12.173  -22.227  -4.899  -0.431   0.000  H7  8ZX  18  
8ZX  H8  H8  H  0  1  N  N  N   1.038  14.691  -21.626  -1.806  -1.820   0.002  H8  8ZX  19  
8ZX  H9  H9  H  0  1  N  N  N  -1.096  15.571  -20.738   0.633  -2.122  -0.005  H9  8ZX  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
8ZX  C6  C3  DOUB  Y  N   1  
8ZX  C6  C7  SING  Y  N   2  
8ZX  O2  C7  SING  N  N   3  
8ZX  O2  C8  SING  N  N   4  
8ZX  C3  C1  SING  Y  N   5  
8ZX  C7  C5  DOUB  Y  N   6  
8ZX  N1  C4  SING  N  N   7  
8ZX  C1  C4  SING  N  N   8  
8ZX  C1  C2  DOUB  Y  N   9  
8ZX  C5  C2  SING  Y  N  10  
8ZX  C4  O1  DOUB  N  N  11  
8ZX  N1  H1  SING  N  N  12  
8ZX  N1  H2  SING  N  N  13  
8ZX  C3  H3  SING  N  N  14  
8ZX  C6  H4  SING  N  N  15  
8ZX  C8  H5  SING  N  N  16  
8ZX  C8  H6  SING  N  N  17  
8ZX  C8  H7  SING  N  N  18  
8ZX  C5  H8  SING  N  N  19  
8ZX  C2  H9  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
8ZX  InChI             InChI                 1.03   "InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)"  
8ZX  InChIKey          InChI                 1.03   GUCPYIYFQVTFSI-UHFFFAOYSA-N  
8ZX  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)C(N)=O"  
8ZX  SMILES            CACTVS                3.385  "COc1ccc(cc1)C(N)=O"  
8ZX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1ccc(cc1)C(=O)N"  
8ZX  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1ccc(cc1)C(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          8ZX
_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-methoxybenzamide
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8ZX  "Create component"  2017-11-15  RCSB  
8ZX  "Initial release"   2019-02-27  RCSB  
##
