data_946
#

_chem_comp.id                                   946
_chem_comp.name                                 "4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H19 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(1-(3,4-dihydroxyphenyl)-2-((naphthalen-1-ylmethyl)amino)ethan-1-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-12-13
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       309.359
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    946
_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       5YTO
_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
946  C1   C1   C  0  1  Y  N  N  68.686  74.530   -6.994   5.405  -1.115   0.053  C1   946   1  
946  O1   O1   O  0  1  N  N  N  68.364  73.413   -6.364   6.042  -2.316  -0.010  O1   946   2  
946  C2   C2   C  0  1  Y  N  N  67.722  75.468   -7.290   6.096   0.057  -0.239  C2   946   3  
946  O2   O2   O  0  1  N  N  N  66.443  75.240   -6.962   7.409   0.005  -0.589  O2   946   4  
946  C3   C3   C  0  1  Y  N  N  68.109  76.630   -7.940   5.443   1.277  -0.174  C3   946   5  
946  O3   O3   O  0  1  N  N  N  72.769  75.230   -7.602   1.725   1.411   1.620  O3   946   6  
946  C4   C4   C  0  1  Y  N  N  69.444  76.840   -8.275   4.108   1.328   0.182  C4   946   7  
946  C5   C5   C  0  1  Y  N  N  70.438  75.911   -7.967   3.421   0.164   0.472  C5   946   8  
946  C6   C6   C  0  1  N  N  R  71.892  76.092   -8.346   1.966   0.226   0.859  C6   946   9  
946  C7   C7   C  0  1  N  N  N  72.138  75.687   -9.820   1.103   0.246  -0.404  C7   946  10  
946  C8   C8   C  0  1  N  N  N  71.774  76.453  -12.160  -1.176   0.327  -1.218  C8   946  11  
946  C9   C9   C  0  1  Y  N  N  72.512  76.794  -13.445  -2.620   0.389  -0.792  C9   946  12  
946  C10  C10  C  0  1  Y  N  N  72.371  77.537  -15.769  -4.658  -0.713  -0.199  C10  946  13  
946  C11  C11  C  0  1  Y  N  N  71.609  77.967  -16.838  -5.404  -1.885   0.014  C11  946  14  
946  C12  C12  C  0  1  Y  N  N  72.231  78.260  -18.040  -6.706  -1.794   0.398  C12  946  15  
946  C13  C13  C  0  1  Y  N  N  73.610  78.149  -18.186  -7.315  -0.555   0.583  C13  946  16  
946  C14  C14  C  0  1  Y  N  N  74.377  77.730  -17.104  -6.624   0.602   0.386  C14  946  17  
946  C15  C15  C  0  1  Y  N  N  73.748  77.418  -15.901  -5.277   0.548  -0.010  C15  946  18  
946  C16  C16  C  0  1  Y  N  N  74.487  77.000  -14.806  -4.533   1.720  -0.228  C16  946  19  
946  C17  C17  C  0  1  Y  N  N  73.879  76.667  -13.600  -3.230   1.629  -0.611  C17  946  20  
946  C18  C18  C  0  1  Y  N  N  70.019  74.761   -7.320   4.066  -1.058   0.404  C18  946  21  
946  C19  C19  C  0  1  Y  N  N  71.768  77.209  -14.560  -3.311  -0.767  -0.596  C19  946  22  
946  N1   N1   N  0  1  N  N  N  72.333  76.780  -10.839  -0.315   0.306  -0.027  N1   946  23  
946  H1   H1   H  0  1  N  N  N  67.427  73.395   -6.210   6.455  -2.586   0.821  H1   946  24  
946  H2   H2   H  0  1  N  N  N  66.372  74.399   -6.526   7.560  -0.087  -1.540  H2   946  25  
946  H3   H3   H  0  1  N  N  N  67.370  77.377   -8.188   5.977   2.188  -0.400  H3   946  26  
946  H4   H4   H  0  1  N  N  N  72.681  75.413   -6.674   1.930   2.230   1.148  H4   946  27  
946  H5   H5   H  0  1  N  N  N  69.718  77.750   -8.789   3.601   2.280   0.236  H5   946  28  
946  H6   H6   H  0  1  N  N  N  72.179  77.145   -8.210   1.712  -0.649   1.458  H6   946  29  
946  H7   H7   H  0  1  N  N  N  71.271  75.092  -10.143   1.357   1.120  -1.004  H7   946  30  
946  H8   H8   H  0  1  N  N  N  73.041  75.060   -9.839   1.287  -0.658  -0.985  H8   946  31  
946  H9   H9   H  0  1  N  N  N  70.800  76.961  -12.218  -1.008  -0.576  -1.804  H9   946  32  
946  H10  H10  H  0  1  N  N  N  71.621  75.364  -12.170  -0.938   1.202  -1.823  H10  946  33  
946  H11  H11  H  0  1  N  N  N  70.539  78.074  -16.737  -4.945  -2.853  -0.127  H11  946  34  
946  H12  H12  H  0  1  N  N  N  71.634  78.581  -18.881  -7.277  -2.697   0.561  H12  946  35  
946  H13  H13  H  0  1  N  N  N  74.080  78.386  -19.129  -8.350  -0.511   0.887  H13  946  36  
946  H14  H14  H  0  1  N  N  N  75.450  77.647  -17.196  -7.109   1.555   0.532  H14  946  37  
946  H15  H15  H  0  1  N  N  N  75.561  76.931  -14.891  -4.992   2.688  -0.092  H15  946  38  
946  H16  H16  H  0  1  N  N  N  74.480  76.306  -12.778  -2.661   2.531  -0.778  H16  946  39  
946  H17  H17  H  0  1  N  N  N  70.755  74.015   -7.058   3.528  -1.966   0.631  H17  946  40  
946  H18  H18  H  0  1  N  N  N  70.693  77.276  -14.476  -2.826  -1.721  -0.744  H18  946  41  
946  H19  H19  H  0  1  N  N  N  73.314  76.946  -10.942  -0.498   1.102   0.566  H19  946  42  
#   #
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
946  C13  C12  DOUB  Y  N   1  
946  C13  C14  SING  Y  N   2  
946  C12  C11  SING  Y  N   3  
946  C14  C15  DOUB  Y  N   4  
946  C11  C10  DOUB  Y  N   5  
946  C15  C10  SING  Y  N   6  
946  C15  C16  SING  Y  N   7  
946  C10  C19  SING  Y  N   8  
946  C16  C17  DOUB  Y  N   9  
946  C19  C9   DOUB  Y  N  10  
946  C17  C9   SING  Y  N  11  
946  C9   C8   SING  N  N  12  
946  C8   N1   SING  N  N  13  
946  N1   C7   SING  N  N  14  
946  C7   C6   SING  N  N  15  
946  C6   C5   SING  N  N  16  
946  C6   O3   SING  N  N  17  
946  C4   C5   DOUB  Y  N  18  
946  C4   C3   SING  Y  N  19  
946  C5   C18  SING  Y  N  20  
946  C3   C2   DOUB  Y  N  21  
946  C18  C1   DOUB  Y  N  22  
946  C2   C1   SING  Y  N  23  
946  C2   O2   SING  N  N  24  
946  C1   O1   SING  N  N  25  
946  O1   H1   SING  N  N  26  
946  O2   H2   SING  N  N  27  
946  C3   H3   SING  N  N  28  
946  O3   H4   SING  N  N  29  
946  C4   H5   SING  N  N  30  
946  C6   H6   SING  N  N  31  
946  C7   H7   SING  N  N  32  
946  C7   H8   SING  N  N  33  
946  C8   H9   SING  N  N  34  
946  C8   H10  SING  N  N  35  
946  C11  H11  SING  N  N  36  
946  C12  H12  SING  N  N  37  
946  C13  H13  SING  N  N  38  
946  C14  H14  SING  N  N  39  
946  C16  H15  SING  N  N  40  
946  C17  H16  SING  N  N  41  
946  C18  H17  SING  N  N  42  
946  C19  H18  SING  N  N  43  
946  N1   H19  SING  N  N  44  
#   #
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
946  InChI             InChI                 1.03   "InChI=1S/C19H19NO3/c21-17-8-7-16(10-18(17)22)19(23)12-20-11-13-5-6-14-3-1-2-4-15(14)9-13/h1-10,19-23H,11-12H2/t19-/m0/s1"  
946  InChIKey          InChI                 1.03   KSDGEFPHPRYPCZ-IBGZPJMESA-N  
946  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c3"  
946  SMILES            CACTVS                3.385  "O[CH](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c3"  
946  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc2cc(ccc2c1)CNC[C@@H](c3ccc(c(c3)O)O)O"  
946  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc2cc(ccc2c1)CNCC(c3ccc(c(c3)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          946
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
946  "Create component"  2017-12-13  RCSB  
946  "Initial release"   2018-11-21  RCSB  
946  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     946
_pdbx_chem_comp_synonyms.name        "(1-(3,4-dihydroxyphenyl)-2-((naphthalen-1-ylmethyl)amino)ethan-1-one"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
