data_T9V
#

_chem_comp.id                                   T9V
_chem_comp.name                                 "N-(4-methoxyphenyl)acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H11 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-18
_chem_comp.pdbx_modified_date                   2020-06-05
_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                       165.189
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9V
_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       5QYH
_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
T9V  C4   C1   C  0  1  Y  N  N  23.904  14.343  36.489   1.503  -1.519  -0.224  C4   T9V   1  
T9V  C5   C2   C  0  1  Y  N  N  23.649  13.422  37.490   2.092  -0.275  -0.049  C5   T9V   2  
T9V  C6   C3   C  0  1  Y  N  N  24.431  13.404  38.631   1.307   0.828   0.252  C6   T9V   3  
T9V  C7   C4   C  0  1  Y  N  N  25.475  14.300  38.766  -0.061   0.690   0.378  C7   T9V   4  
T9V  C8   C5   C  0  1  N  N  N  22.422  11.595  38.438   3.978   1.171   0.021  C8   T9V   5  
T9V  O    O1   O  0  1  N  N  N  28.862  15.089  37.807  -2.391   1.343  -0.470  O    T9V   6  
T9V  C1   C6   C  0  1  N  N  N  28.072  15.807  38.416  -2.858   0.295  -0.074  C1   T9V   7  
T9V  C    C7   C  0  1  N  N  N  28.413  16.417  39.745  -4.352   0.103  -0.035  C    T9V   8  
T9V  N    N1   N  0  1  N  N  N  26.836  16.100  37.948  -2.039  -0.696   0.330  N    T9V   9  
T9V  C2   C8   C  0  1  Y  N  N  25.747  15.219  37.766  -0.651  -0.555   0.203  C2   T9V  10  
T9V  O1   O2   O  0  1  N  N  N  22.634  12.511  37.366   3.439  -0.138  -0.172  O1   T9V  11  
T9V  C3   C9   C  0  1  Y  N  N  24.951  15.239  36.626   0.135  -1.659  -0.099  C3   T9V  12  
T9V  H1   H1   H  0  1  N  N  N  23.288  14.363  35.602   2.114  -2.377  -0.463  H1   T9V  13  
T9V  H2   H2   H  0  1  N  N  N  24.226  12.691  39.416   1.766   1.796   0.389  H2   T9V  14  
T9V  H3   H3   H  0  1  N  N  N  26.083  14.283  39.658  -0.672   1.549   0.613  H3   T9V  15  
T9V  H4   H4   H  0  1  N  N  N  21.579  10.932  38.193   3.739   1.518   1.027  H4   T9V  16  
T9V  H5   H5   H  0  1  N  N  N  23.330  10.993  38.590   5.060   1.141  -0.105  H5   T9V  17  
T9V  H6   H6   H  0  1  N  N  N  22.194  12.154  39.358   3.546   1.854  -0.710  H6   T9V  18  
T9V  H7   H7   H  0  1  N  N  N  29.429  16.115  40.038  -4.689  -0.316  -0.983  H7   T9V  19  
T9V  H8   H8   H  0  1  N  N  N  28.364  17.513  39.669  -4.609  -0.580   0.775  H8   T9V  20  
T9V  H9   H9   H  0  1  N  N  N  27.695  16.070  40.503  -4.838   1.064   0.132  H9   T9V  21  
T9V  H10  H10  H  0  1  N  N  N  26.674  17.056  37.701  -2.411  -1.508   0.709  H10  T9V  22  
T9V  H11  H11  H  0  1  N  N  N  25.150  15.957  35.844  -0.324  -2.627  -0.235  H11  T9V  23  
#   #
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
T9V  C4  C3   DOUB  Y  N   1  
T9V  C4  C5   SING  Y  N   2  
T9V  C3  C2   SING  Y  N   3  
T9V  O1  C5   SING  N  N   4  
T9V  O1  C8   SING  N  N   5  
T9V  C5  C6   DOUB  Y  N   6  
T9V  C2  N    SING  N  N   7  
T9V  C2  C7   DOUB  Y  N   8  
T9V  O   C1   DOUB  N  N   9  
T9V  N   C1   SING  N  N  10  
T9V  C1  C    SING  N  N  11  
T9V  C6  C7   SING  Y  N  12  
T9V  C4  H1   SING  N  N  13  
T9V  C6  H2   SING  N  N  14  
T9V  C7  H3   SING  N  N  15  
T9V  C8  H4   SING  N  N  16  
T9V  C8  H5   SING  N  N  17  
T9V  C8  H6   SING  N  N  18  
T9V  C   H7   SING  N  N  19  
T9V  C   H8   SING  N  N  20  
T9V  C   H9   SING  N  N  21  
T9V  N   H10  SING  N  N  22  
T9V  C3  H11  SING  N  N  23  
#   #
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
T9V  SMILES            ACDLabs               12.01  "c1cc(ccc1OC)NC(=O)C"  
T9V  InChI             InChI                 1.03   "InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)"  
T9V  InChIKey          InChI                 1.03   XVAIDCNLVLTVFM-UHFFFAOYSA-N  
T9V  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(NC(C)=O)cc1"  
T9V  SMILES            CACTVS                3.385  "COc1ccc(NC(C)=O)cc1"  
T9V  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1ccc(cc1)OC"  
T9V  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1ccc(cc1)OC"  
#   #
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
T9V  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(4-methoxyphenyl)acetamide"  
T9V  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(4-methoxyphenyl)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
T9V  "Create component"  2020-03-18  RCSB  
T9V  "Initial release"   2020-06-10  RCSB  
##
