data_E2O
#

_chem_comp.id                                   E2O
_chem_comp.name                                 "7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H22 Cl N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-02
_chem_comp.pdbx_modified_date                   2020-05-22
_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                       343.850
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E2O
_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       6L15
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
E2O  C4   C1   C   0  1  Y  N  N  -38.350  -2.807   1.114   0.530   2.891  -1.186  C4   E2O   1  
E2O  C5   C2   C   0  1  Y  N  N  -37.271  -3.076   0.427   0.828   4.225  -0.978  C5   E2O   2  
E2O  C7   C3   C   0  1  Y  N  N  -38.359  -2.924  -1.707   2.462   3.700   0.572  C7   E2O   3  
E2O  C8   C4   C   0  1  Y  N  N  -39.589  -2.605  -0.913   2.221   2.346   0.426  C8   E2O   4  
E2O  C10  C5   C   0  1  Y  N  N  -41.908  -2.093  -1.166   2.890   0.125   0.777  C10  E2O   5  
E2O  C13  C6   C   0  1  Y  N  N  -44.360  -1.492  -0.071   2.814  -2.553   0.057  C13  E2O   6  
E2O  C15  C7   C   0  1  Y  N  N  -43.105  -1.885  -2.069   3.820  -0.762   1.296  C15  E2O   7  
E2O  C17  C8   C   0  1  N  N  N  -40.146  -2.006   3.544  -1.355  -0.083  -0.321  C17  E2O   8  
E2O  C20  C9   C   0  1  N  N  N  -43.048  -1.767   5.597  -4.960  -1.364  -0.741  C20  E2O   9  
E2O  C21  C10  C   0  1  N  N  S  -41.591  -2.325   5.605  -3.744  -0.754  -0.038  C21  E2O  10  
E2O  C22  C11  C   0  1  N  N  N  -40.926  -2.566   6.998  -4.128   0.606   0.548  C22  E2O  11  
E2O  C24  C12  C   0  1  N  N  N  -43.041  -2.054   8.021  -6.427  -0.103   0.838  C24  E2O  12  
E2O  C18  C13  C   0  1  N  N  N  -40.686  -1.367   4.822  -2.609  -0.574  -1.047  C18  E2O  13  
E2O  C1   C14  C   0  1  N  N  N  -41.205  -2.073   2.470  -0.219   0.098  -1.331  C1   E2O  14  
E2O  N2   N1   N   0  1  N  N  N  -40.873  -2.206   1.039   0.982   0.568  -0.635  N2   E2O  15  
E2O  N23  N2   N   0  1  N  N  N  -41.881  -2.949   8.017  -5.233   0.436   1.500  N23  E2O  16  
E2O  C11  C15  C   0  1  Y  N  N  -41.998  -2.006   0.134   1.920  -0.337  -0.109  C11  E2O  17  
E2O  C3   C16  C   0  1  Y  N  N  -39.618  -2.538   0.387   1.235   1.932  -0.472  C3   E2O  18  
E2O  C12  C17  C   0  1  Y  N  N  -43.362  -1.665   0.700   1.882  -1.673  -0.467  C12  E2O  19  
E2O  C19  C18  C   0  1  N  N  N  -43.898  -2.232   6.767  -6.112  -1.485   0.261  C19  E2O  20  
E2O  CL1  CL1  CL  0  0  N  N  N  -45.860  -1.115   0.744   2.770  -4.231  -0.389  CL1  E2O  21  
E2O  C14  C19  C   0  1  Y  N  N  -44.266  -1.601  -1.558   3.780  -2.096   0.935  C14  E2O  22  
E2O  N6   N3   N   0  1  Y  N  N  -37.292  -3.143  -1.063   1.766   4.583  -0.122  N6   E2O  23  
E2O  O9   O1   O   0  1  N  N  N  -40.690  -2.385  -1.791   2.929   1.434   1.138  O9   E2O  24  
E2O  H1   H1   H   0  1  N  N  N  -38.321  -2.781   2.193  -0.239   2.601  -1.886  H1   E2O  25  
E2O  H2   H2   H   0  1  N  N  N  -36.343  -3.254   0.950   0.285   4.984  -1.522  H2   E2O  26  
E2O  H3   H3   H   0  1  N  N  N  -38.382  -2.965  -2.786   3.221   4.038   1.262  H3   E2O  27  
E2O  H4   H4   H   0  1  N  N  N  -42.994  -1.973  -3.140   4.576  -0.410   1.982  H4   E2O  28  
E2O  H5   H5   H   0  1  N  N  N  -39.802  -3.026   3.772  -1.565   0.871   0.163  H5   E2O  29  
E2O  H6   H6   H   0  1  N  N  N  -39.300  -1.408   3.175  -1.060  -0.815   0.430  H6   E2O  30  
E2O  H7   H7   H   0  1  N  N  N  -42.997  -0.668   5.622  -5.264  -0.721  -1.568  H7   E2O  31  
E2O  H8   H8   H   0  1  N  N  N  -43.536  -2.090   4.666  -4.704  -2.352  -1.122  H8   E2O  32  
E2O  H9   H9   H   0  1  N  N  N  -41.602  -3.288   5.073  -3.418  -1.417   0.763  H9   E2O  33  
E2O  H10  H10  H   0  1  N  N  N  -40.179  -3.367   6.897  -3.268   1.036   1.061  H10  E2O  34  
E2O  H11  H11  H   0  1  N  N  N  -40.427  -1.638   7.315  -4.442   1.272  -0.256  H11  E2O  35  
E2O  H12  H12  H   0  1  N  N  N  -42.688  -1.013   8.067  -7.237  -0.189   1.563  H12  E2O  36  
E2O  H13  H13  H   0  1  N  N  N  -43.656  -2.272   8.907  -6.729   0.566   0.033  H13  E2O  37  
E2O  H14  H14  H   0  1  N  N  N  -39.838  -1.078   5.460  -2.903   0.158  -1.799  H14  E2O  38  
E2O  H15  H15  H   0  1  N  N  N  -41.265  -0.471   4.554  -2.398  -1.528  -1.532  H15  E2O  39  
E2O  H16  H16  H   0  1  N  N  N  -41.794  -1.148   2.563  -0.008  -0.856  -1.815  H16  E2O  40  
E2O  H17  H17  H   0  1  N  N  N  -41.838  -2.937   2.719  -0.514   0.830  -2.082  H17  E2O  41  
E2O  H19  H19  H   0  1  N  N  N  -42.191  -3.883   7.839  -4.955  -0.147   2.276  H19  E2O  42  
E2O  H20  H20  H   0  1  N  N  N  -43.488  -1.568   1.768   1.127  -2.029  -1.153  H20  E2O  43  
E2O  H21  H21  H   0  1  N  N  N  -44.811  -1.622   6.840  -6.994  -1.879  -0.244  H21  E2O  44  
E2O  H22  H22  H   0  1  N  N  N  -44.173  -3.290   6.641  -5.822  -2.159   1.068  H22  E2O  45  
E2O  H23  H23  H   0  1  N  N  N  -45.132  -1.449  -2.186   4.506  -2.785   1.341  H23  E2O  46  
#   #
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
E2O  C15  C14  DOUB  Y  N   1  
E2O  C15  C10  SING  Y  N   2  
E2O  O9   C10  SING  N  N   3  
E2O  O9   C8   SING  N  N   4  
E2O  C7   N6   DOUB  Y  N   5  
E2O  C7   C8   SING  Y  N   6  
E2O  C14  C13  SING  Y  N   7  
E2O  C10  C11  DOUB  Y  N   8  
E2O  N6   C5   SING  Y  N   9  
E2O  C8   C3   DOUB  Y  N  10  
E2O  C13  C12  DOUB  Y  N  11  
E2O  C13  CL1  SING  N  N  12  
E2O  C11  C12  SING  Y  N  13  
E2O  C11  N2   SING  N  N  14  
E2O  C3   N2   SING  N  N  15  
E2O  C3   C4   SING  Y  N  16  
E2O  C5   C4   DOUB  Y  N  17  
E2O  N2   C1   SING  N  N  18  
E2O  C1   C17  SING  N  N  19  
E2O  C17  C18  SING  N  N  20  
E2O  C18  C21  SING  N  N  21  
E2O  C20  C21  SING  N  N  22  
E2O  C20  C19  SING  N  N  23  
E2O  C21  C22  SING  N  N  24  
E2O  C19  C24  SING  N  N  25  
E2O  C22  N23  SING  N  N  26  
E2O  N23  C24  SING  N  N  27  
E2O  C4   H1   SING  N  N  28  
E2O  C5   H2   SING  N  N  29  
E2O  C7   H3   SING  N  N  30  
E2O  C15  H4   SING  N  N  31  
E2O  C17  H5   SING  N  N  32  
E2O  C17  H6   SING  N  N  33  
E2O  C20  H7   SING  N  N  34  
E2O  C20  H8   SING  N  N  35  
E2O  C21  H9   SING  N  N  36  
E2O  C22  H10  SING  N  N  37  
E2O  C22  H11  SING  N  N  38  
E2O  C24  H12  SING  N  N  39  
E2O  C24  H13  SING  N  N  40  
E2O  C18  H14  SING  N  N  41  
E2O  C18  H15  SING  N  N  42  
E2O  C1   H16  SING  N  N  43  
E2O  C1   H17  SING  N  N  44  
E2O  N23  H19  SING  N  N  45  
E2O  C12  H20  SING  N  N  46  
E2O  C19  H21  SING  N  N  47  
E2O  C19  H22  SING  N  N  48  
E2O  C14  H23  SING  N  N  49  
#   #
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
E2O  InChI             InChI                 1.03   "InChI=1S/C19H22ClN3O/c20-15-5-6-18-17(11-15)23(16-7-9-22-13-19(16)24-18)10-2-4-14-3-1-8-21-12-14/h5-7,9,11,13-14,21H,1-4,8,10,12H2/t14-/m0/s1"  
E2O  InChIKey          InChI                 1.03   AIRHAMAPWMWFAI-AWEZNQCLSA-N  
E2O  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc2Oc3cnccc3N(CCC[C@@H]4CCCNC4)c2c1"  
E2O  SMILES            CACTVS                3.385  "Clc1ccc2Oc3cnccc3N(CCC[CH]4CCCNC4)c2c1"  
E2O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1Cl)N(c3ccncc3O2)CCC[C@@H]4CCCNC4"  
E2O  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1Cl)N(c3ccncc3O2)CCCC4CCCNC4"  
#
_pdbx_chem_comp_identifier.comp_id          E2O
_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-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
E2O  "Create component"  2019-10-02  PDBJ  
E2O  "Initial release"   2020-05-27  RCSB  
##
