data_LR9
#

_chem_comp.id                                   LR9
_chem_comp.name                                 3-amino-N-ethyl-N-methylbenzamide
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H14 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-03-04
_chem_comp.pdbx_modified_date                   2022-03-11
_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                       178.231
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LR9
_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       5SMG
_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
LR9  N1   N1   N  0  1  N  N  N  66.643  3.557  82.713  -1.805   0.538   0.064  N1   LR9   1  
LR9  C4   C1   C  0  1  N  N  N  66.220  2.430  82.106  -1.061  -0.548   0.354  C4   LR9   2  
LR9  C5   C2   C  0  1  Y  N  N  64.768  2.288  81.745   0.399  -0.528   0.123  C5   LR9   3  
LR9  C6   C3   C  0  1  Y  N  N  63.795  2.330  82.737   1.058  -1.686  -0.294  C6   LR9   4  
LR9  C7   C4   C  0  1  Y  N  N  62.463  2.141  82.417   2.421  -1.665  -0.508  C7   LR9   5  
LR9  C8   C5   C  0  1  Y  N  N  62.093  1.891  81.114   3.138  -0.500  -0.313  C8   LR9   6  
LR9  C10  C6   C  0  1  Y  N  N  64.401  2.017  80.433   1.122   0.650   0.314  C10  LR9   7  
LR9  C1   C7   C  0  1  N  N  N  66.476  5.988  82.214  -4.049   0.016  -0.757  C1   LR9   8  
LR9  C2   C8   C  0  1  N  N  N  65.823  4.773  82.816  -3.227   0.566   0.411  C2   LR9   9  
LR9  C3   C9   C  0  1  N  N  N  67.951  3.576  83.366  -1.188   1.693  -0.594  C3   LR9  10  
LR9  O1   O1   O  0  1  N  N  N  66.972  1.478  81.919  -1.592  -1.544   0.806  O1   LR9  11  
LR9  C9   C10  C  0  1  Y  N  N  63.053  1.834  80.103   2.492   0.659   0.101  C9   LR9  12  
LR9  N2   N2   N  0  1  N  N  N  62.678  1.568  78.796   3.220   1.836   0.292  N2   LR9  13  
LR9  H1   H1   H  0  1  N  N  N  64.081  2.511  83.763   0.501  -2.599  -0.447  H1   LR9  14  
LR9  H2   H2   H  0  1  N  N  N  61.711  2.190  83.191   2.929  -2.562  -0.830  H2   LR9  15  
LR9  H3   H3   H  0  1  N  N  N  61.051  1.738  80.873   4.205  -0.490  -0.483  H3   LR9  16  
LR9  H4   H4   H  0  1  N  N  N  65.158  1.947  79.666   0.617   1.550   0.632  H4   LR9  17  
LR9  H5   H5   H  0  1  N  N  N  65.810  6.856  82.326  -3.878   0.630  -1.642  H5   LR9  18  
LR9  H6   H6   H  0  1  N  N  N  67.427  6.187  82.730  -3.745  -1.010  -0.963  H6   LR9  19  
LR9  H7   H7   H  0  1  N  N  N  66.669  5.809  81.146  -5.107   0.037  -0.499  H7   LR9  20  
LR9  H8   H8   H  0  1  N  N  N  65.628  4.973  83.880  -3.398  -0.047   1.295  H8   LR9  21  
LR9  H9   H9   H  0  1  N  N  N  64.870  4.596  82.296  -3.531   1.593   0.617  H9   LR9  22  
LR9  H10  H10  H  0  1  N  N  N  68.128  4.569  83.804  -0.879   2.418   0.159  H10  LR9  23  
LR9  H11  H11  H  0  1  N  N  N  67.975  2.815  84.160  -0.317   1.366  -1.162  H11  LR9  24  
LR9  H12  H12  H  0  1  N  N  N  68.734  3.357  82.625  -1.909   2.155  -1.268  H12  LR9  25  
LR9  H13  H13  H  0  1  N  N  N  61.684  1.468  78.748   2.768   2.646   0.573  H13  LR9  26  
LR9  H14  H14  H  0  1  N  N  N  62.966  2.323  78.207   4.179   1.842   0.143  H14  LR9  27  
#   #
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
LR9  N2   C9   SING  N  N   1  
LR9  C9   C10  DOUB  Y  N   2  
LR9  C9   C8   SING  Y  N   3  
LR9  C10  C5   SING  Y  N   4  
LR9  C8   C7   DOUB  Y  N   5  
LR9  C5   C4   SING  N  N   6  
LR9  C5   C6   DOUB  Y  N   7  
LR9  O1   C4   DOUB  N  N   8  
LR9  C4   N1   SING  N  N   9  
LR9  C1   C2   SING  N  N  10  
LR9  C7   C6   SING  Y  N  11  
LR9  N1   C2   SING  N  N  12  
LR9  N1   C3   SING  N  N  13  
LR9  C6   H1   SING  N  N  14  
LR9  C7   H2   SING  N  N  15  
LR9  C8   H3   SING  N  N  16  
LR9  C10  H4   SING  N  N  17  
LR9  C1   H5   SING  N  N  18  
LR9  C1   H6   SING  N  N  19  
LR9  C1   H7   SING  N  N  20  
LR9  C2   H8   SING  N  N  21  
LR9  C2   H9   SING  N  N  22  
LR9  C3   H10  SING  N  N  23  
LR9  C3   H11  SING  N  N  24  
LR9  C3   H12  SING  N  N  25  
LR9  N2   H13  SING  N  N  26  
LR9  N2   H14  SING  N  N  27  
#   #
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
LR9  SMILES            ACDLabs               12.01  "O=C(c1cc(N)ccc1)N(C)CC"  
LR9  InChI             InChI                 1.03   "InChI=1S/C10H14N2O/c1-3-12(2)10(13)8-5-4-6-9(11)7-8/h4-7H,3,11H2,1-2H3"  
LR9  InChIKey          InChI                 1.03   URNKFNQWYLXELN-UHFFFAOYSA-N  
LR9  SMILES_CANONICAL  CACTVS                3.385  "CCN(C)C(=O)c1cccc(N)c1"  
LR9  SMILES            CACTVS                3.385  "CCN(C)C(=O)c1cccc(N)c1"  
LR9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(C)C(=O)c1cccc(c1)N"  
LR9  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(C)C(=O)c1cccc(c1)N"  
#   #
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
LR9  "SYSTEMATIC NAME"  ACDLabs               12.01  3-amino-N-ethyl-N-methylbenzamide  
LR9  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-azanyl-~{N}-ethyl-~{N}-methyl-benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LR9  "Create component"  2022-03-04  RCSB  
LR9  "Initial release"   2022-03-16  RCSB  
##
