data_TOW
#

_chem_comp.id                                   TOW
_chem_comp.name                                 "7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H14 Cl N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-12
_chem_comp.pdbx_modified_date                   2021-04-16
_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                       267.711
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TOW
_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       7BHU
_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
TOW  C1   C1   C   0  1  N  N  N  38.021  40.387  12.079   4.321  -1.304  -0.245  C1   TOW   1  
TOW  C2   C2   C   0  1  N  N  N  36.498  40.953  14.079   1.996  -0.557   0.009  C2   TOW   2  
TOW  C3   C3   C   0  1  N  N  N  34.974  42.149  15.356   1.578   1.696   0.386  C3   TOW   3  
TOW  C7   C4   C   0  1  Y  N  N  38.322  42.423  16.950  -1.682   0.071   0.323  C7   TOW   4  
TOW  C8   C5   C   0  1  Y  N  N  39.572  41.857  16.804  -2.184  -1.204   0.154  C8   TOW   5  
TOW  C9   C6   C   0  1  Y  N  N  39.857  40.973  15.786  -1.331  -2.278  -0.064  C9   TOW   6  
TOW  C10  C7   C   0  1  Y  N  N  38.866  40.640  14.882   0.023  -2.093  -0.115  C10  TOW   7  
TOW  C11  C8   C   0  1  Y  N  N  37.595  41.207  14.986   0.550  -0.813   0.054  C11  TOW   8  
TOW  CL   CL1  CL  0  0  N  N  N  40.825  42.281  17.925  -3.899  -1.467   0.214  CL   TOW   9  
TOW  N    N1   N   0  1  N  N  N  36.721  40.508  12.756   2.883  -1.578  -0.208  N    TOW  10  
TOW  C    C9   C   0  1  N  N  N  35.572  40.194  11.906   2.392  -2.945  -0.403  C    TOW  11  
TOW  C6   C10  C   0  1  Y  N  N  37.320  42.103  16.036  -0.311   0.278   0.275  C6   TOW  12  
TOW  N2   N2   N   0  1  N  N  N  36.024  42.637  16.145   0.244   1.534   0.439  N2   TOW  13  
TOW  O    O1   O   0  1  N  N  N  33.818  42.467  15.631   2.035   2.816   0.535  O    TOW  14  
TOW  N1   N3   N   0  1  N  N  N  35.257  41.384  14.269   2.422   0.686   0.179  N1   TOW  15  
TOW  C4   C11  C   0  1  N  N  N  35.680  43.590  17.213  -0.624   2.691   0.670  C4   TOW  16  
TOW  C5   C12  C   0  1  N  N  N  35.398  42.903  18.530  -1.009   3.317  -0.672  C5   TOW  17  
TOW  O1   O2   O   0  1  N  N  N  34.844  43.848  19.406  -1.803   2.393  -1.418  O1   TOW  18  
TOW  H1   H1   H   0  1  N  N  N  38.827  40.639  12.784   4.736  -1.401   0.758  H1   TOW  19  
TOW  H2   H2   H   0  1  N  N  N  38.154  39.355  11.723   4.810  -2.016  -0.911  H2   TOW  20  
TOW  H3   H3   H   0  1  N  N  N  38.054  41.077  11.223   4.489  -0.291  -0.611  H3   TOW  21  
TOW  H4   H4   H   0  1  N  N  N  38.123  43.106  17.763  -2.352   0.901   0.492  H4   TOW  22  
TOW  H5   H5   H   0  1  N  N  N  40.844  40.545  15.696  -1.741  -3.269  -0.195  H5   TOW  23  
TOW  H6   H6   H   0  1  N  N  N  39.077  39.937  14.090   0.680  -2.934  -0.285  H6   TOW  24  
TOW  H7   H7   H   0  1  N  N  N  34.644  40.308  12.486   1.850  -3.267   0.486  H7   TOW  25  
TOW  H8   H8   H   0  1  N  N  N  35.554  40.880  11.046   1.726  -2.972  -1.265  H8   TOW  26  
TOW  H9   H9   H   0  1  N  N  N  35.654  39.158  11.547   3.237  -3.613  -0.575  H9   TOW  27  
TOW  H10  H10  H   0  1  N  N  N  36.521  44.285  17.350  -1.525   2.371   1.194  H10  TOW  28  
TOW  H11  H11  H   0  1  N  N  N  34.785  44.153  16.909  -0.094   3.427   1.276  H11  TOW  29  
TOW  H12  H12  H   0  1  N  N  N  34.688  42.077  18.375  -1.580   4.228  -0.497  H12  TOW  30  
TOW  H13  H13  H   0  1  N  N  N  36.334  42.508  18.952  -0.106   3.556  -1.233  H13  TOW  31  
TOW  H14  H14  H   0  1  N  N  N  34.659  43.436  20.242  -2.084   2.724  -2.282  H14  TOW  32  
#   #
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
TOW  C    N    SING  N  N   1  
TOW  C1   N    SING  N  N   2  
TOW  N    C2   SING  N  N   3  
TOW  C2   N1   DOUB  N  N   4  
TOW  C2   C11  SING  N  N   5  
TOW  N1   C3   SING  N  N   6  
TOW  C10  C11  DOUB  Y  N   7  
TOW  C10  C9   SING  Y  N   8  
TOW  C11  C6   SING  Y  N   9  
TOW  C3   O    DOUB  N  N  10  
TOW  C3   N2   SING  N  N  11  
TOW  C9   C8   DOUB  Y  N  12  
TOW  C6   N2   SING  N  N  13  
TOW  C6   C7   DOUB  Y  N  14  
TOW  N2   C4   SING  N  N  15  
TOW  C8   C7   SING  Y  N  16  
TOW  C8   CL   SING  N  N  17  
TOW  C4   C5   SING  N  N  18  
TOW  C5   O1   SING  N  N  19  
TOW  C1   H1   SING  N  N  20  
TOW  C1   H2   SING  N  N  21  
TOW  C1   H3   SING  N  N  22  
TOW  C7   H4   SING  N  N  23  
TOW  C9   H5   SING  N  N  24  
TOW  C10  H6   SING  N  N  25  
TOW  C    H7   SING  N  N  26  
TOW  C    H8   SING  N  N  27  
TOW  C    H9   SING  N  N  28  
TOW  C4   H10  SING  N  N  29  
TOW  C4   H11  SING  N  N  30  
TOW  C5   H12  SING  N  N  31  
TOW  C5   H13  SING  N  N  32  
TOW  O1   H14  SING  N  N  33  
#   #
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
TOW  InChI             InChI                 1.03   "InChI=1S/C12H14ClN3O2/c1-15(2)11-9-4-3-8(13)7-10(9)16(5-6-17)12(18)14-11/h3-4,7,17H,5-6H2,1-2H3"  
TOW  InChIKey          InChI                 1.03   FJRUQGUWEHZXSI-UHFFFAOYSA-N  
TOW  SMILES_CANONICAL  CACTVS                3.385  "CN(C)C1=NC(=O)N(CCO)c2cc(Cl)ccc12"  
TOW  SMILES            CACTVS                3.385  "CN(C)C1=NC(=O)N(CCO)c2cc(Cl)ccc12"  
TOW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)CCO"  
TOW  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)CCO"  
#
_pdbx_chem_comp_identifier.comp_id          TOW
_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       "7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TOW  "Create component"  2021-01-12  PDBE  
TOW  "Initial release"   2021-04-21  RCSB  
##
