data_ONG
#

_chem_comp.id                                   ONG
_chem_comp.name                                 "{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H19 N O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-01
_chem_comp.pdbx_modified_date                   2021-02-26
_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                       405.466
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ONG
_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       6PJT
_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
ONG  C10  C1   C  0  1  Y  N  N  -33.550   -7.024  -25.702   4.926   1.657   0.136  C10  ONG   1  
ONG  C11  C2   C  0  1  N  N  N  -33.638   -8.534  -25.477   3.464   1.892   0.418  C11  ONG   2  
ONG  C12  C3   C  0  1  Y  N  N  -33.727   -5.649  -27.785   6.387  -0.153  -0.429  C12  ONG   3  
ONG  C17  C4   C  0  1  Y  N  N  -30.379  -13.992  -23.975  -3.583  -0.209  -0.841  C17  ONG   4  
ONG  C16  C5   C  0  1  Y  N  N  -30.660  -12.849  -23.328  -3.386  -1.039   0.255  C16  ONG   5  
ONG  C15  C6   C  0  1  Y  N  N  -33.339   -5.588  -24.993   6.002   2.528   0.114  C15  ONG   6  
ONG  C14  C7   C  0  1  Y  N  N  -33.374   -4.550  -25.880   7.268   2.058  -0.179  C14  ONG   7  
ONG  C13  C8   C  0  1  Y  N  N  -33.547   -4.626  -27.128   7.461   0.717  -0.451  C13  ONG   8  
ONG  C18  C9   C  0  1  Y  N  N  -29.146  -14.054  -24.856  -4.076   1.074  -0.659  C18  ONG   9  
ONG  C19  C10  C  0  1  Y  N  N  -28.353  -12.927  -24.944  -4.375   1.526   0.621  C19  ONG  10  
ONG  C20  C11  C  0  1  Y  N  N  -28.808  -11.757  -24.164  -4.175   0.695   1.713  C20  ONG  11  
ONG  C21  C12  C  0  1  Y  N  N  -29.876  -11.808  -23.439  -3.688  -0.584   1.532  C21  ONG  12  
ONG  C22  C13  C  0  1  N  N  N  -27.622  -15.287  -26.287  -5.102   3.020  -1.563  C22  ONG  13  
ONG  C01  C14  C  0  1  Y  N  N  -34.454  -11.235  -25.055   0.895  -0.960   0.210  C01  ONG  14  
ONG  C02  C15  C  0  1  Y  N  N  -35.642  -11.304  -24.377   1.745  -2.034  -0.066  C02  ONG  15  
ONG  C03  C16  C  0  1  Y  N  N  -35.753  -11.857  -23.130   1.219  -3.285  -0.311  C03  ONG  16  
ONG  C04  C17  C  0  1  Y  N  N  -34.611  -12.325  -22.535  -0.154  -3.482  -0.284  C04  ONG  17  
ONG  C05  C18  C  0  1  Y  N  N  -33.446  -12.238  -23.205  -1.010  -2.414  -0.009  C05  ONG  18  
ONG  C06  C19  C  0  1  Y  N  N  -33.316  -11.697  -24.448  -0.488  -1.156   0.238  C06  ONG  19  
ONG  C07  C20  C  0  1  N  N  N  -34.459  -10.593  -26.450   1.457   0.378   0.478  C07  ONG  20  
ONG  N01  N1   N  0  1  N  N  N  -33.999   -9.263  -26.472   2.774   0.603   0.301  N01  ONG  21  
ONG  O01  O1   O  0  1  N  N  N  -34.795  -11.128  -27.360   0.733   1.278   0.857  O01  ONG  22  
ONG  C08  C21  C  0  1  N  N  N  -33.927   -8.465  -27.513   3.792  -0.394  -0.045  C08  ONG  23  
ONG  C09  C22  C  0  1  Y  N  N  -33.772   -6.965  -27.227   5.118   0.318  -0.142  C09  ONG  24  
ONG  S01  S1   S  0  1  N  N  N  -32.054  -12.907  -22.281  -2.753  -2.667   0.025  S01  ONG  25  
ONG  O02  O2   O  0  1  N  N  N  -34.580  -12.881  -21.308  -0.666  -4.716  -0.527  O02  ONG  26  
ONG  O03  O3   O  0  1  N  N  N  -28.839  -15.224  -25.574  -4.257   1.878  -1.742  O03  ONG  27  
ONG  C23  C23  C  0  1  N  N  N  -26.991  -13.966  -26.574  -4.700   3.714  -0.255  C23  ONG  28  
ONG  O04  O4   O  0  1  N  N  N  -27.212  -12.901  -25.741  -4.867   2.781   0.818  O04  ONG  29  
ONG  H1   H1   H  0  1  N  N  N  -34.360   -8.704  -24.665   3.341   2.286   1.427  H1   ONG  30  
ONG  H2   H2   H  0  1  N  N  N  -32.642   -8.878  -25.161   3.056   2.597  -0.306  H2   ONG  31  
ONG  H3   H3   H  0  1  N  N  N  -33.860   -5.548  -28.852   6.540  -1.203  -0.632  H3   ONG  32  
ONG  H4   H4   H  0  1  N  N  N  -31.021  -14.854  -23.870  -3.349  -0.562  -1.834  H4   ONG  33  
ONG  H5   H5   H  0  1  N  N  N  -33.187   -5.462  -23.931   5.852   3.576   0.326  H5   ONG  34  
ONG  H6   H6   H  0  1  N  N  N  -33.239   -3.560  -25.470   8.106   2.739  -0.197  H6   ONG  35  
ONG  H7   H7   H  0  1  N  N  N  -33.536   -3.695  -27.676   8.450   0.348  -0.676  H7   ONG  36  
ONG  H8   H8   H  0  1  N  N  N  -28.236  -10.841  -24.201  -4.405   1.049   2.707  H8   ONG  37  
ONG  H9   H9   H  0  1  N  N  N  -30.142  -10.922  -22.881  -3.534  -1.229   2.385  H9   ONG  38  
ONG  H10  H10  H  0  1  N  N  N  -27.814  -15.789  -27.247  -4.974   3.707  -2.399  H10  ONG  39  
ONG  H11  H11  H  0  1  N  N  N  -26.911  -15.884  -25.697  -6.143   2.701  -1.505  H11  ONG  40  
ONG  H12  H12  H  0  1  N  N  N  -36.529  -10.905  -24.846   2.814  -1.884  -0.088  H12  ONG  41  
ONG  H13  H13  H  0  1  N  N  N  -36.709  -11.922  -22.632   1.878  -4.113  -0.525  H13  ONG  42  
ONG  H14  H14  H  0  1  N  N  N  -32.354  -11.635  -24.936  -1.148  -0.329   0.451  H14  ONG  43  
ONG  H15  H15  H  0  1  N  N  N  -34.849   -8.598  -28.099   3.837  -1.153   0.736  H15  ONG  44  
ONG  H16  H16  H  0  1  N  N  N  -33.061   -8.780  -28.114   3.553  -0.860  -1.001  H16  ONG  45  
ONG  H17  H17  H  0  1  N  N  N  -35.456  -12.886  -20.940  -0.771  -5.261   0.265  H17  ONG  46  
ONG  H18  H18  H  0  1  N  N  N  -25.904  -14.132  -26.594  -3.657   4.027  -0.310  H18  ONG  47  
ONG  H19  H19  H  0  1  N  N  N  -27.334  -13.662  -27.574  -5.337   4.583  -0.089  H19  ONG  48  
#   #
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
ONG  C12  C09  DOUB  Y  N   1  
ONG  C12  C13  SING  Y  N   2  
ONG  C08  C09  SING  N  N   3  
ONG  C08  N01  SING  N  N   4  
ONG  O01  C07  DOUB  N  N   5  
ONG  C09  C10  SING  Y  N   6  
ONG  C13  C14  DOUB  Y  N   7  
ONG  C23  C22  SING  N  N   8  
ONG  C23  O04  SING  N  N   9  
ONG  N01  C07  SING  N  N  10  
ONG  N01  C11  SING  N  N  11  
ONG  C07  C01  SING  N  N  12  
ONG  C22  O03  SING  N  N  13  
ONG  C14  C15  SING  Y  N  14  
ONG  O04  C19  SING  N  N  15  
ONG  C10  C11  SING  N  N  16  
ONG  C10  C15  DOUB  Y  N  17  
ONG  O03  C18  SING  N  N  18  
ONG  C01  C06  DOUB  Y  N  19  
ONG  C01  C02  SING  Y  N  20  
ONG  C19  C18  DOUB  Y  N  21  
ONG  C19  C20  SING  Y  N  22  
ONG  C18  C17  SING  Y  N  23  
ONG  C06  C05  SING  Y  N  24  
ONG  C02  C03  DOUB  Y  N  25  
ONG  C20  C21  DOUB  Y  N  26  
ONG  C17  C16  DOUB  Y  N  27  
ONG  C21  C16  SING  Y  N  28  
ONG  C16  S01  SING  N  N  29  
ONG  C05  C04  DOUB  Y  N  30  
ONG  C05  S01  SING  N  N  31  
ONG  C03  C04  SING  Y  N  32  
ONG  C04  O02  SING  N  N  33  
ONG  C11  H1   SING  N  N  34  
ONG  C11  H2   SING  N  N  35  
ONG  C12  H3   SING  N  N  36  
ONG  C17  H4   SING  N  N  37  
ONG  C15  H5   SING  N  N  38  
ONG  C14  H6   SING  N  N  39  
ONG  C13  H7   SING  N  N  40  
ONG  C20  H8   SING  N  N  41  
ONG  C21  H9   SING  N  N  42  
ONG  C22  H10  SING  N  N  43  
ONG  C22  H11  SING  N  N  44  
ONG  C02  H12  SING  N  N  45  
ONG  C03  H13  SING  N  N  46  
ONG  C06  H14  SING  N  N  47  
ONG  C08  H15  SING  N  N  48  
ONG  C08  H16  SING  N  N  49  
ONG  O02  H17  SING  N  N  50  
ONG  C23  H18  SING  N  N  51  
ONG  C23  H19  SING  N  N  52  
#   #
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
ONG  SMILES            ACDLabs               12.01  "c54CN(C(c1cc(c(cc1)O)Sc2cc3c(cc2)OCCO3)=O)Cc4cccc5"  
ONG  InChI             InChI                 1.03   "InChI=1S/C23H19NO4S/c25-19-7-5-15(23(26)24-13-16-3-1-2-4-17(16)14-24)11-22(19)29-18-6-8-20-21(12-18)28-10-9-27-20/h1-8,11-12,25H,9-10,13-14H2"  
ONG  InChIKey          InChI                 1.03   GNTZGEZCMHJEGG-UHFFFAOYSA-N  
ONG  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc(cc1Sc2ccc3OCCOc3c2)C(=O)N4Cc5ccccc5C4"  
ONG  SMILES            CACTVS                3.385  "Oc1ccc(cc1Sc2ccc3OCCOc3c2)C(=O)N4Cc5ccccc5C4"  
ONG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CN(C2)C(=O)c3ccc(c(c3)Sc4ccc5c(c4)OCCO5)O"  
ONG  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CN(C2)C(=O)c3ccc(c(c3)Sc4ccc5c(c4)OCCO5)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
ONG  "SYSTEMATIC NAME"  ACDLabs               12.01  "{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone"  
ONG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-oxidanyl-phenyl]-(1,3-dihydroisoindol-2-yl)methanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ONG  "Create component"  2019-07-01  RCSB  
ONG  "Initial release"   2021-03-03  RCSB  
##
