data_O0Y
#

_chem_comp.id                                   O0Y
_chem_comp.name                                 "3-(diethylamino)phenol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H15 N 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                       165.232
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O0Y
_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       5QSF
_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
O0Y  C4   C1   C  0  1  Y  N  N  -17.918  -29.338   2.316  -0.071   0.212   0.063  C4   O0Y   1  
O0Y  C5   C2   C  0  1  Y  N  N  -18.133  -30.390   1.417   0.292   1.497   0.447  C5   O0Y   2  
O0Y  C6   C3   C  0  1  Y  N  N  -17.560  -30.365   0.139   1.626   1.850   0.508  C6   O0Y   3  
O0Y  C7   C4   C  0  1  Y  N  N  -16.789  -29.356  -0.288   2.603   0.927   0.188  C7   O0Y   4  
O0Y  C8   C5   C  0  1  Y  N  N  -16.586  -28.340   0.576   2.247  -0.359  -0.196  C8   O0Y   5  
O0Y  N    N1   N  0  1  N  N  N  -18.498  -29.399   3.646  -1.420  -0.144   0.001  N    O0Y   6  
O0Y  C    C6   C  0  1  N  N  N  -16.643  -30.561   4.628  -1.885  -2.396   0.833  C    O0Y   7  
O0Y  O    O1   O  0  1  N  N  N  -15.797  -27.290   0.115   3.208  -1.266  -0.511  O    O0Y   8  
O0Y  C1   C7   C  0  1  N  N  N  -17.599  -29.400   4.764  -1.801  -1.500  -0.404  C1   O0Y   9  
O0Y  C2   C8   C  0  1  N  N  N  -19.429  -28.363   3.854  -2.453   0.837   0.340  C2   O0Y  10  
O0Y  C3   C9   C  0  1  N  N  N  -18.863  -27.055   4.374  -2.862   1.604  -0.920  C3   O0Y  11  
O0Y  C9   C10  C  0  1  Y  N  N  -17.144  -28.334   1.872   0.909  -0.715  -0.263  C9   O0Y  12  
O0Y  H1   H1   H  0  1  N  N  N  -18.746  -31.229   1.712  -0.470   2.221   0.697  H1   O0Y  13  
O0Y  H2   H2   H  0  1  N  N  N  -17.747  -31.193  -0.529   1.906   2.850   0.805  H2   O0Y  14  
O0Y  H3   H3   H  0  1  N  N  N  -16.351  -29.356  -1.275   3.645   1.205   0.236  H3   O0Y  15  
O0Y  H4   H4   H  0  1  N  N  N  -15.950  -30.568   5.482  -2.169  -3.405   0.532  H4   O0Y  16  
O0Y  H5   H5   H  0  1  N  N  N  -17.211  -31.503   4.609  -0.915  -2.425   1.328  H5   O0Y  17  
O0Y  H6   H6   H  0  1  N  N  N  -16.072  -30.458   3.694  -2.632  -1.999   1.520  H6   O0Y  18  
O0Y  H7   H7   H  0  1  N  N  N  -15.717  -26.631   0.795   3.517  -1.789   0.242  H7   O0Y  19  
O0Y  H8   H8   H  0  1  N  N  N  -17.033  -28.457   4.782  -2.772  -1.472  -0.899  H8   O0Y  20  
O0Y  H9   H9   H  0  1  N  N  N  -18.172  -29.502   5.697  -1.054  -1.898  -1.091  H9   O0Y  21  
O0Y  H10  H10  H  0  1  N  N  N  -19.924  -28.157   2.893  -3.322   0.322   0.750  H10  O0Y  22  
O0Y  H11  H11  H  0  1  N  N  N  -20.173  -28.720   4.581  -2.062   1.536   1.080  H11  O0Y  23  
O0Y  H12  H12  H  0  1  N  N  N  -19.677  -26.326   4.497  -1.993   2.118  -1.330  H12  O0Y  24  
O0Y  H13  H13  H  0  1  N  N  N  -18.375  -27.227   5.345  -3.253   0.905  -1.659  H13  O0Y  25  
O0Y  H14  H14  H  0  1  N  N  N  -18.126  -26.664   3.657  -3.631   2.334  -0.667  H14  O0Y  26  
O0Y  H15  H15  H  0  1  N  N  N  -16.943  -27.498   2.526   0.630  -1.715  -0.562  H15  O0Y  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
O0Y  C7  C6   DOUB  Y  N   1  
O0Y  C7  C8   SING  Y  N   2  
O0Y  O   C8   SING  N  N   3  
O0Y  C6  C5   SING  Y  N   4  
O0Y  C8  C9   DOUB  Y  N   5  
O0Y  C5  C4   DOUB  Y  N   6  
O0Y  C9  C4   SING  Y  N   7  
O0Y  C4  N    SING  N  N   8  
O0Y  N   C2   SING  N  N   9  
O0Y  N   C1   SING  N  N  10  
O0Y  C2  C3   SING  N  N  11  
O0Y  C   C1   SING  N  N  12  
O0Y  C5  H1   SING  N  N  13  
O0Y  C6  H2   SING  N  N  14  
O0Y  C7  H3   SING  N  N  15  
O0Y  C   H4   SING  N  N  16  
O0Y  C   H5   SING  N  N  17  
O0Y  C   H6   SING  N  N  18  
O0Y  O   H7   SING  N  N  19  
O0Y  C1  H8   SING  N  N  20  
O0Y  C1  H9   SING  N  N  21  
O0Y  C2  H10  SING  N  N  22  
O0Y  C2  H11  SING  N  N  23  
O0Y  C3  H12  SING  N  N  24  
O0Y  C3  H13  SING  N  N  25  
O0Y  C3  H14  SING  N  N  26  
O0Y  C9  H15  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
O0Y  SMILES            ACDLabs               12.01  "c1(N(CC)CC)cccc(c1)O"  
O0Y  InChI             InChI                 1.03   "InChI=1S/C10H15NO/c1-3-11(4-2)9-6-5-7-10(12)8-9/h5-8,12H,3-4H2,1-2H3"  
O0Y  InChIKey          InChI                 1.03   WAVOOWVINKGEHS-UHFFFAOYSA-N  
O0Y  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)c1cccc(O)c1"  
O0Y  SMILES            CACTVS                3.385  "CCN(CC)c1cccc(O)c1"  
O0Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCN(CC)c1cccc(c1)O"  
O0Y  SMILES            "OpenEye OEToolkits"  2.0.6  "CCN(CC)c1cccc(c1)O"  
#   #
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
O0Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(diethylamino)phenol"  
O0Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "3-(diethylamino)phenol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O0Y  "Create component"  2019-06-04  RCSB  
O0Y  "Initial release"   2019-08-21  RCSB  
##
