data_UKK
#

_chem_comp.id                                   UKK
_chem_comp.name                                 6-phenoxy-3-pyridinamine
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H10 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        6-phenoxypyridin-3-amine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-27
_chem_comp.pdbx_modified_date                   2021-06-25
_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                       186.210
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UKK
_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       7NPJ
_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
UKK  C10  C1   C  0  1  Y  N  N  23.868  -13.052  -4.766  -1.997  -0.262   1.153  C10  UKK   1  
UKK  C13  C2   C  0  1  Y  N  N  24.568  -11.443  -6.893  -3.463  -0.044  -1.185  C13  UKK   2  
UKK  C02  C3   C  0  1  Y  N  N  19.129  -14.212  -2.640   3.139  -0.505  -0.141  C02  UKK   3  
UKK  C03  C4   C  0  1  Y  N  N  18.751  -14.510  -3.970   1.936  -1.191  -0.200  C03  UKK   4  
UKK  C05  C5   C  0  1  Y  N  N  20.830  -13.795  -4.797   0.740   0.747   0.174  C05  UKK   5  
UKK  C06  C6   C  0  1  Y  N  N  21.238  -13.481  -3.489   1.905   1.500   0.241  C06  UKK   6  
UKK  C07  C7   C  0  1  Y  N  N  20.396  -13.684  -2.392   3.126   0.870   0.087  C07  UKK   7  
UKK  C09  C8   C  0  1  Y  N  N  22.954  -12.934  -5.819  -1.584   0.607   0.154  C09  UKK   8  
UKK  C11  C9   C  0  1  Y  N  N  25.082  -12.356  -4.753  -3.137  -1.022   0.978  C11  UKK   9  
UKK  C12  C10  C  0  1  Y  N  N  25.447  -11.564  -5.825  -3.869  -0.914  -0.190  C12  UKK  10  
UKK  C14  C11  C  0  1  Y  N  N  23.347  -12.125  -6.892  -2.318   0.710  -1.020  C14  UKK  11  
UKK  N01  N1   N  0  1  N  N  N  18.261  -14.412  -1.479   4.352  -1.186  -0.302  N01  UKK  12  
UKK  N04  N2   N  0  1  Y  N  N  19.589  -14.302  -4.994   0.789  -0.557  -0.044  N04  UKK  13  
UKK  O08  O1   O  0  1  N  N  N  21.700  -13.610  -5.918  -0.463   1.357   0.324  O08  UKK  14  
UKK  H1   H1   H  0  1  N  N  N  23.629  -13.701  -3.937  -1.426  -0.347   2.065  H1   UKK  15  
UKK  H2   H2   H  0  1  N  N  N  24.830  -10.816  -7.733  -4.034   0.036  -2.098  H2   UKK  16  
UKK  H3   H3   H  0  1  N  N  N  17.768  -14.913  -4.164   1.936  -2.257  -0.377  H3   UKK  17  
UKK  H4   H4   H  0  1  N  N  N  22.225  -13.073  -3.328   1.858   2.565   0.419  H4   UKK  18  
UKK  H5   H5   H  0  1  N  N  N  20.715  -13.441  -1.389   4.048   1.430   0.143  H5   UKK  19  
UKK  H6   H6   H  0  1  N  N  N  25.738  -12.438  -3.899  -3.456  -1.703   1.753  H6   UKK  20  
UKK  H7   H7   H  0  1  N  N  N  26.397  -11.050  -5.832  -4.766  -1.502  -0.321  H7   UKK  21  
UKK  H8   H8   H  0  1  N  N  N  22.689  -12.025  -7.743  -2.001   1.389  -1.797  H8   UKK  22  
UKK  H9   H9   H  0  1  N  N  N  18.743  -14.131  -0.649   5.190  -0.700  -0.255  H9   UKK  23  
UKK  H10  H10  H  0  1  N  N  N  17.432  -13.863  -1.584   4.353  -2.143  -0.461  H10  UKK  24  
#   #
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
UKK  C13  C14  DOUB  Y  N   1  
UKK  C13  C12  SING  Y  N   2  
UKK  C14  C09  SING  Y  N   3  
UKK  O08  C09  SING  N  N   4  
UKK  O08  C05  SING  N  N   5  
UKK  C12  C11  DOUB  Y  N   6  
UKK  C09  C10  DOUB  Y  N   7  
UKK  N04  C05  DOUB  Y  N   8  
UKK  N04  C03  SING  Y  N   9  
UKK  C05  C06  SING  Y  N  10  
UKK  C10  C11  SING  Y  N  11  
UKK  C03  C02  DOUB  Y  N  12  
UKK  C06  C07  DOUB  Y  N  13  
UKK  C02  C07  SING  Y  N  14  
UKK  C02  N01  SING  N  N  15  
UKK  C10  H1   SING  N  N  16  
UKK  C13  H2   SING  N  N  17  
UKK  C03  H3   SING  N  N  18  
UKK  C06  H4   SING  N  N  19  
UKK  C07  H5   SING  N  N  20  
UKK  C11  H6   SING  N  N  21  
UKK  C12  H7   SING  N  N  22  
UKK  C14  H8   SING  N  N  23  
UKK  N01  H9   SING  N  N  24  
UKK  N01  H10  SING  N  N  25  
#   #
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
UKK  InChI             InChI                 1.03   "InChI=1S/C11H10N2O/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,12H2"  
UKK  InChIKey          InChI                 1.03   DETKIRMPBJPJRQ-UHFFFAOYSA-N  
UKK  SMILES_CANONICAL  CACTVS                3.385  "Nc1ccc(Oc2ccccc2)nc1"  
UKK  SMILES            CACTVS                3.385  "Nc1ccc(Oc2ccccc2)nc1"  
UKK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Oc2ccc(cn2)N"  
UKK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Oc2ccc(cn2)N"  
#
_pdbx_chem_comp_identifier.comp_id          UKK
_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       6-phenoxypyridin-3-amine
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  UKK  6-phenoxypyridin-3-amine  PUBCHEM  ?  
2  UKK  212856                    PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UKK  "Create component"  2021-02-27  PDBE  
UKK  "Initial release"   2021-06-30  RCSB  
##
