data_T9Q
#

_chem_comp.id                                   T9Q
_chem_comp.name                                 N-Benzyl-2-methoxyacetamide
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H13 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-methoxy-~{N}-(phenylmethyl)ethanamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-20
_chem_comp.pdbx_modified_date                   2022-01-07
_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                       179.216
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9Q
_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       7BCH
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
T9Q  C10  C1   C  0  1  Y  N  N  -1.108  -5.751  6.623   3.750  -0.466   1.197  C10  T9Q   1  
T9Q  C13  C2   C  0  1  Y  N  N   0.113  -5.045  4.263   2.503   0.130  -1.197  C13  T9Q   2  
T9Q  C01  C3   C  0  1  N  N  N   4.708  -6.890  6.843  -5.250  -1.056   0.000  C01  T9Q   3  
T9Q  C03  C4   C  0  1  N  N  N   5.437  -4.679  6.574  -2.876  -0.723   0.000  C03  T9Q   4  
T9Q  C04  C5   C  0  1  N  N  N   4.228  -3.840  6.168  -1.820   0.352  -0.000  C04  T9Q   5  
T9Q  C07  C6   C  0  1  N  N  N   1.826  -3.656  5.485   0.512   1.060  -0.000  C07  T9Q   6  
T9Q  C08  C7   C  0  1  Y  N  N   0.602  -4.555  5.461   1.877   0.423  -0.000  C08  T9Q   7  
T9Q  C09  C8   C  0  1  Y  N  N  -0.011  -4.910  6.642   2.503   0.130   1.197  C09  T9Q   8  
T9Q  C11  C9   C  0  1  Y  N  N  -1.619  -6.222  5.434   4.374  -0.764   0.000  C11  T9Q   9  
T9Q  C12  C10  C  0  1  Y  N  N  -1.005  -5.866  4.255   3.751  -0.466  -1.197  C12  T9Q  10  
T9Q  N06  N1   N  0  1  N  N  N   2.963  -4.467  5.872  -0.515   0.015   0.000  N06  T9Q  11  
T9Q  O02  O1   O  0  1  N  N  N   5.285  -5.934  5.994  -4.171  -0.119   0.000  O02  T9Q  12  
T9Q  O05  O2   O  0  1  N  N  N   4.310  -2.671  6.072  -2.144   1.521  -0.000  O05  T9Q  13  
T9Q  H1   H1   H  0  1  N  N  N  -1.571  -6.043  7.554   4.240  -0.694   2.133  H1   T9Q  14  
T9Q  H2   H2   H  0  1  N  N  N   0.602  -4.788  3.335   2.014   0.358  -2.133  H2   T9Q  15  
T9Q  H3   H3   H  0  1  N  N  N   4.623  -7.849  6.312  -5.187  -1.682  -0.890  H3   T9Q  16  
T9Q  H4   H4   H  0  1  N  N  N   5.341  -7.019  7.734  -5.187  -1.682   0.891  H4   T9Q  17  
T9Q  H5   H5   H  0  1  N  N  N   3.707  -6.551  7.150  -6.198  -0.518   0.000  H5   T9Q  18  
T9Q  H6   H6   H  0  1  N  N  N   5.479  -4.773  7.669  -2.764  -1.342  -0.890  H6   T9Q  19  
T9Q  H7   H7   H  0  1  N  N  N   6.362  -4.206  6.211  -2.764  -1.342   0.890  H7   T9Q  20  
T9Q  H8   H8   H  0  1  N  N  N   1.995  -3.227  4.486   0.400   1.679   0.890  H8   T9Q  21  
T9Q  H9   H9   H  0  1  N  N  N   1.680  -2.844  6.213   0.400   1.679  -0.890  H9   T9Q  22  
T9Q  H10  H10  H  0  1  N  N  N   0.365  -4.532  7.581   2.018   0.367   2.132  H10  T9Q  23  
T9Q  H11  H11  H  0  1  N  N  N  -2.489  -6.862  5.427   5.349  -1.230   0.000  H11  T9Q  24  
T9Q  H12  H12  H  0  1  N  N  N  -1.397  -6.229  3.316   4.240  -0.695  -2.132  H12  T9Q  25  
T9Q  H13  H13  H  0  1  N  N  N   2.871  -5.461  5.934  -0.256  -0.920   0.000  H13  T9Q  26  
#   #
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
T9Q  C12  C13  DOUB  Y  N   1  
T9Q  C12  C11  SING  Y  N   2  
T9Q  C13  C08  SING  Y  N   3  
T9Q  C11  C10  DOUB  Y  N   4  
T9Q  C08  C07  SING  N  N   5  
T9Q  C08  C09  DOUB  Y  N   6  
T9Q  C07  N06  SING  N  N   7  
T9Q  N06  C04  SING  N  N   8  
T9Q  O02  C03  SING  N  N   9  
T9Q  O02  C01  SING  N  N  10  
T9Q  O05  C04  DOUB  N  N  11  
T9Q  C04  C03  SING  N  N  12  
T9Q  C10  C09  SING  Y  N  13  
T9Q  C10  H1   SING  N  N  14  
T9Q  C13  H2   SING  N  N  15  
T9Q  C01  H3   SING  N  N  16  
T9Q  C01  H4   SING  N  N  17  
T9Q  C01  H5   SING  N  N  18  
T9Q  C03  H6   SING  N  N  19  
T9Q  C03  H7   SING  N  N  20  
T9Q  C07  H8   SING  N  N  21  
T9Q  C07  H9   SING  N  N  22  
T9Q  C09  H10  SING  N  N  23  
T9Q  C11  H11  SING  N  N  24  
T9Q  C12  H12  SING  N  N  25  
T9Q  N06  H13  SING  N  N  26  
#   #
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
T9Q  InChI             InChI                 1.03   "InChI=1S/C10H13NO2/c1-13-8-10(12)11-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)"  
T9Q  InChIKey          InChI                 1.03   VLAPGEODGZEQPC-UHFFFAOYSA-N  
T9Q  SMILES_CANONICAL  CACTVS                3.385  "COCC(=O)NCc1ccccc1"  
T9Q  SMILES            CACTVS                3.385  "COCC(=O)NCc1ccccc1"  
T9Q  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COCC(=O)NCc1ccccc1"  
T9Q  SMILES            "OpenEye OEToolkits"  2.0.7  "COCC(=O)NCc1ccccc1"  
#
_pdbx_chem_comp_identifier.comp_id          T9Q
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "2-methoxy-~{N}-(phenylmethyl)ethanamide"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  T9Q  "2-methoxy-~{N}-(phenylmethyl)ethanamide"  PDB      ?  
2  T9Q  836024                                     PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T9Q  "Create component"  2020-12-20  PDBE  
T9Q  "Initial release"   2022-01-12  RCSB  
##
