data_O1A
#

_chem_comp.id                                   O1A
_chem_comp.name                                 "N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H19 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-04
_chem_comp.pdbx_modified_date                   2019-08-16
_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                       233.309
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O1A
_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       5QSG
_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
O1A  N1   N1   N  0  1  N  N  N  -17.394  -29.293   2.367   1.731   0.174   0.428  N1   O1A   1  
O1A  C4   C1   C  0  1  N  N  N  -17.143  -28.413   4.342   3.959   1.048  -0.088  C4   O1A   2  
O1A  C5   C2   C  0  1  Y  N  N  -17.082  -29.298   1.079   0.350   0.301   0.249  C5   O1A   3  
O1A  C6   C3   C  0  1  Y  N  N  -16.392  -28.391   0.509  -0.275   1.515   0.501  C6   O1A   4  
O1A  C7   C4   C  0  1  Y  N  N  -16.192  -28.364  -0.793  -1.638   1.641   0.324  C7   O1A   5  
O1A  C8   C5   C  0  1  Y  N  N  -16.677  -29.216  -1.600  -2.385   0.552  -0.106  C8   O1A   6  
O1A  C10  C6   C  0  1  N  N  N  -17.877  -30.631  -3.847  -6.053  -0.275  -0.328  C10  O1A   7  
O1A  N    N2   N  0  1  N  N  N  -17.131  -29.568   5.032   4.409  -0.313  -0.410  N    O1A   8  
O1A  C    C7   C  0  1  N  N  N  -18.134  -29.451   6.007   5.859  -0.447  -0.222  C    O1A   9  
O1A  O    O1   O  0  1  N  N  N  -16.501  -29.380  -5.006  -4.121  -1.392   0.439  O    O1A  10  
O1A  C1   C8   C  0  1  N  N  N  -17.314  -30.801   4.307   3.680  -1.308   0.391  C1   O1A  11  
O1A  C11  C9   C  0  1  Y  N  N  -17.393  -30.249  -1.072  -1.761  -0.663  -0.357  C11  O1A  12  
O1A  C12  C10  C  0  1  Y  N  N  -17.607  -30.302   0.303  -0.397  -0.787  -0.186  C12  O1A  13  
O1A  C2   C11  C  0  1  N  N  N  -17.748  -30.546   2.933   2.181  -1.188   0.107  C2   O1A  14  
O1A  C3   C12  C  0  1  N  N  N  -16.526  -28.601   3.121   2.460   1.168  -0.372  C3   O1A  15  
O1A  C9   C13  C  0  1  N  N  N  -16.886  -29.631  -3.978  -4.579  -0.371  -0.028  C9   O1A  16  
O1A  N2   N3   N  0  1  N  N  N  -16.471  -29.038  -2.934  -3.770   0.678  -0.280  N2   O1A  17  
O1A  H1   H1   H  0  1  N  N  N  -16.604  -27.641   4.910   4.147   1.255   0.965  H1   O1A  18  
O1A  H2   H2   H  0  1  N  N  N  -18.183  -28.092   4.182   4.504   1.766  -0.702  H2   O1A  19  
O1A  H3   H3   H  0  1  N  N  N  -15.954  -27.614   1.117   0.307   2.362   0.835  H3   O1A  20  
O1A  H4   H4   H  0  1  N  N  N  -15.580  -27.571  -1.197  -2.123   2.585   0.519  H4   O1A  21  
O1A  H5   H5   H  0  1  N  N  N  -18.129  -31.030  -4.840  -6.540  -1.212  -0.061  H5   O1A  22  
O1A  H6   H6   H  0  1  N  N  N  -17.496  -31.444  -3.211  -6.489   0.539   0.251  H6   O1A  23  
O1A  H7   H7   H  0  1  N  N  N  -18.777  -30.197  -3.387  -6.195  -0.081  -1.391  H7   O1A  24  
O1A  H9   H9   H  0  1  N  N  N  -17.998  -28.511   6.563   6.113  -0.230   0.816  H9   O1A  25  
O1A  H10  H10  H  0  1  N  N  N  -19.120  -29.449   5.520   6.165  -1.464  -0.466  H10  O1A  26  
O1A  H11  H11  H  0  1  N  N  N  -18.070  -30.301   6.703   6.376   0.256  -0.876  H11  O1A  27  
O1A  H12  H12  H  0  1  N  N  N  -18.076  -31.408   4.818   4.022  -2.308   0.126  H12  O1A  28  
O1A  H13  H13  H  0  1  N  N  N  -16.361  -31.350   4.286   3.866  -1.129   1.450  H13  O1A  29  
O1A  H14  H14  H  0  1  N  N  N  -17.791  -31.020  -1.715  -2.343  -1.510  -0.691  H14  O1A  30  
O1A  H15  H15  H  0  1  N  N  N  -18.170  -31.110   0.747   0.088  -1.732  -0.382  H15  O1A  31  
O1A  H16  H16  H  0  1  N  N  N  -18.845  -30.621   2.912   1.636  -1.905   0.721  H16  O1A  32  
O1A  H17  H17  H  0  1  N  N  N  -17.314  -31.332   2.297   1.993  -1.394  -0.947  H17  O1A  33  
O1A  H18  H18  H  0  1  N  N  N  -15.593  -29.170   3.248   2.275   0.989  -1.431  H18  O1A  34  
O1A  H19  H19  H  0  1  N  N  N  -16.303  -27.631   2.653   2.118   2.169  -0.107  H19  O1A  35  
O1A  H20  H20  H  0  1  N  N  N  -15.859  -28.273  -3.136  -4.147   1.519  -0.581  H20  O1A  36  
#   #
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
O1A  O    C9   DOUB  N  N   1  
O1A  C9   C10  SING  N  N   2  
O1A  C9   N2   SING  N  N   3  
O1A  N2   C8   SING  N  N   4  
O1A  C8   C11  DOUB  Y  N   5  
O1A  C8   C7   SING  Y  N   6  
O1A  C11  C12  SING  Y  N   7  
O1A  C7   C6   DOUB  Y  N   8  
O1A  C12  C5   DOUB  Y  N   9  
O1A  C6   C5   SING  Y  N  10  
O1A  C5   N1   SING  N  N  11  
O1A  N1   C2   SING  N  N  12  
O1A  N1   C3   SING  N  N  13  
O1A  C2   C1   SING  N  N  14  
O1A  C3   C4   SING  N  N  15  
O1A  C1   N    SING  N  N  16  
O1A  C4   N    SING  N  N  17  
O1A  N    C    SING  N  N  18  
O1A  C4   H1   SING  N  N  19  
O1A  C4   H2   SING  N  N  20  
O1A  C6   H3   SING  N  N  21  
O1A  C7   H4   SING  N  N  22  
O1A  C10  H5   SING  N  N  23  
O1A  C10  H6   SING  N  N  24  
O1A  C10  H7   SING  N  N  25  
O1A  C    H9   SING  N  N  26  
O1A  C    H10  SING  N  N  27  
O1A  C    H11  SING  N  N  28  
O1A  C1   H12  SING  N  N  29  
O1A  C1   H13  SING  N  N  30  
O1A  C11  H14  SING  N  N  31  
O1A  C12  H15  SING  N  N  32  
O1A  C2   H16  SING  N  N  33  
O1A  C2   H17  SING  N  N  34  
O1A  C3   H18  SING  N  N  35  
O1A  C3   H19  SING  N  N  36  
O1A  N2   H20  SING  N  N  37  
#   #
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
O1A  SMILES            ACDLabs               12.01  "N1(CCN(CC1)C)c2ccc(cc2)NC(C)=O"  
O1A  InChI             InChI                 1.03   "InChI=1S/C13H19N3O/c1-11(17)14-12-3-5-13(6-4-12)16-9-7-15(2)8-10-16/h3-6H,7-10H2,1-2H3,(H,14,17)"  
O1A  InChIKey          InChI                 1.03   QAEVFGOUSCYAPU-UHFFFAOYSA-N  
O1A  SMILES_CANONICAL  CACTVS                3.385  "CN1CCN(CC1)c2ccc(NC(C)=O)cc2"  
O1A  SMILES            CACTVS                3.385  "CN1CCN(CC1)c2ccc(NC(C)=O)cc2"  
O1A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=O)Nc1ccc(cc1)N2CCN(CC2)C"  
O1A  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=O)Nc1ccc(cc1)N2CCN(CC2)C"  
#   #
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
O1A  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide"  
O1A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[4-(4-methylpiperazin-1-yl)phenyl]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
O1A  "Create component"  2019-06-04  RCSB  
O1A  "Initial release"   2019-08-21  RCSB  
##
