data_AIJ
#

_chem_comp.id                                   AIJ
_chem_comp.name                                 "(2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H29 N O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "COMPOUND 18"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-10-12
_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                       463.588
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AIJ
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1XP9
_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
AIJ  C1    C1    C  0  1  N  N  R  31.136  -0.285  28.694  -2.080  -0.032  -1.570  C1    AIJ   1  
AIJ  C2    C2    C  0  1  N  N  S  31.295  -1.719  28.153  -1.758   1.162  -0.656  C2    AIJ   2  
AIJ  O3    O3    O  0  1  N  N  N  30.063  -2.437  28.404  -2.351   0.945   0.608  O3    AIJ   3  
AIJ  C4    C4    C  0  1  Y  N  N  28.869  -1.985  27.952  -3.702   0.971   0.580  C4    AIJ   4  
AIJ  C5    C5    C  0  1  Y  N  N  27.944  -2.991  27.660  -4.318   1.395   1.762  C5    AIJ   5  
AIJ  C6    C6    C  0  1  Y  N  N  26.693  -2.655  27.163  -5.690   1.439   1.873  C6    AIJ   6  
AIJ  C7    C7    C  0  1  Y  N  N  26.351  -1.302  27.059  -6.487   1.058   0.803  C7    AIJ   7  
AIJ  O8    O8    O  0  1  N  N  N  25.129  -1.005  26.570  -7.842   1.088   0.912  O8    AIJ   8  
AIJ  C9    C9    C  0  1  Y  N  N  27.291  -0.312  27.351  -5.891   0.647  -0.375  C9    AIJ   9  
AIJ  C10   C10   C  0  1  Y  N  N  28.593  -0.626  27.734  -4.503   0.616  -0.494  C10   AIJ  10  
AIJ  S11   S11   S  0  1  N  N  N  29.623   0.454  28.071  -3.824   0.141  -2.055  S11   AIJ  11  
AIJ  C12   C12   C  0  1  Y  N  N  32.433   0.438  28.415  -1.879  -1.324  -0.821  C12   AIJ  12  
AIJ  C13   C13   C  0  1  Y  N  N  32.662   1.284  27.315  -2.835  -1.756   0.080  C13   AIJ  13  
AIJ  C14   C14   C  0  1  Y  N  N  33.910   1.873  27.147  -2.652  -2.939   0.768  C14   AIJ  14  
AIJ  C15   C15   C  0  1  Y  N  N  34.942   1.648  28.087  -1.508  -3.695   0.555  C15   AIJ  15  
AIJ  O16   O16   O  0  1  N  N  N  36.145   2.238  27.974  -1.326  -4.859   1.231  O16   AIJ  16  
AIJ  C17   C17   C  0  1  Y  N  N  34.710   0.831  29.204  -0.550  -3.259  -0.349  C17   AIJ  17  
AIJ  C18   C18   C  0  1  Y  N  N  33.453   0.237  29.356  -0.740  -2.077  -1.039  C18   AIJ  18  
AIJ  C19   C19   C  0  1  Y  N  N  31.652  -1.924  26.684  -0.265   1.289  -0.498  C19   AIJ  19  
AIJ  C20   C20   C  0  1  Y  N  N  32.495  -2.986  26.336   0.430   2.226  -1.240  C20   AIJ  20  
AIJ  C21   C21   C  0  1  Y  N  N  32.872  -3.265  25.001   1.799   2.345  -1.097  C21   AIJ  21  
AIJ  C22   C22   C  0  1  Y  N  N  32.411  -2.452  23.948   2.476   1.522  -0.208  C22   AIJ  22  
AIJ  C23   C23   C  0  1  Y  N  N  31.563  -1.383  24.309   1.777   0.578   0.530  C23   AIJ  23  
AIJ  C24   C24   C  0  1  Y  N  N  31.184  -1.126  25.630   0.407   0.468   0.388  C24   AIJ  24  
AIJ  O25   O25   O  0  1  N  N  N  32.762  -2.646  22.635   3.823   1.636  -0.066  O25   AIJ  25  
AIJ  C26   C26   C  0  1  N  N  N  33.363  -3.918  22.285   4.219   0.667   0.907  C26   AIJ  26  
AIJ  C27   C27   C  0  1  N  N  S  33.817  -4.122  20.790   5.733   0.744   1.115  C27   AIJ  27  
AIJ  C28   C28   C  0  1  N  N  N  34.627  -2.860  20.595   6.125   2.175   1.486  C28   AIJ  28  
AIJ  N29   N29   N  0  1  N  N  N  32.716  -4.202  19.773   6.418   0.353  -0.124  N29   AIJ  29  
AIJ  C30   C30   C  0  1  N  N  N  33.052  -3.917  18.330   7.865   0.448   0.144  C30   AIJ  30  
AIJ  C31   C31   C  0  1  N  N  N  31.755  -3.347  17.677   8.445  -0.978   0.034  C31   AIJ  31  
AIJ  C32   C32   C  0  1  N  N  N  30.756  -3.312  18.849   7.400  -1.713  -0.847  C32   AIJ  32  
AIJ  C33   C33   C  0  1  N  N  N  31.669  -3.235  20.084   6.077  -1.064  -0.370  C33   AIJ  33  
AIJ  H1    H1    H  0  1  N  N  N  30.987  -0.234  29.798  -1.443  -0.010  -2.454  H1    AIJ  34  
AIJ  H2    H2    H  0  1  N  N  N  32.192  -2.093  28.699  -2.158   2.076  -1.095  H2    AIJ  35  
AIJ  H5    H5    H  0  1  N  N  N  28.202  -4.051  27.822  -3.708   1.692   2.602  H5    AIJ  36  
AIJ  H6    H6    H  0  1  N  N  N  25.987  -3.445  26.858  -6.146   1.770   2.794  H6    AIJ  37  
AIJ  HO8   HO8   H  0  1  N  N  N  24.897  -0.086  26.499  -8.126   1.967   0.628  HO8   AIJ  38  
AIJ  H9    H9    H  0  1  N  N  N  26.997   0.748  27.277  -6.506   0.349  -1.211  H9    AIJ  39  
AIJ  H13   H13   H  0  1  N  N  N  31.862   1.486  26.583  -3.725  -1.167   0.245  H13   AIJ  40  
AIJ  H14   H14   H  0  1  N  N  N  34.081   2.518  26.269  -3.399  -3.276   1.472  H14   AIJ  41  
AIJ  H16   H16   H  0  1  N  N  N  36.838   2.087  28.606  -1.719  -5.560   0.692  H16   AIJ  42  
AIJ  H17   H17   H  0  1  N  N  N  35.503   0.658  29.951   0.341  -3.845  -0.516  H17   AIJ  43  
AIJ  H18   H18   H  0  1  N  N  N  33.263  -0.402  30.235   0.005  -1.738  -1.744  H18   AIJ  44  
AIJ  H20   H20   H  0  1  N  N  N  32.878  -3.629  27.146  -0.097   2.867  -1.931  H20   AIJ  45  
AIJ  H21   H21   H  0  1  N  N  N  33.530  -4.122  24.780   2.342   3.077  -1.676  H21   AIJ  46  
AIJ  H23   H23   H  0  1  N  N  N  31.178  -0.716  23.520   2.302  -0.063   1.223  H23   AIJ  47  
AIJ  H24   H24   H  0  1  N  N  N  30.507  -0.282  25.844  -0.138  -0.262   0.967  H24   AIJ  48  
AIJ  H261  1H26  H  0  0  N  N  N  32.673  -4.744  22.577   3.950  -0.329   0.557  H261  AIJ  49  
AIJ  H262  2H26  H  0  0  N  N  N  34.226  -4.117  22.963   3.712   0.871   1.850  H262  AIJ  50  
AIJ  H27   H27   H  0  1  N  N  N  34.337  -5.096  20.638   6.023   0.068   1.920  H27   AIJ  51  
AIJ  H281  1H28  H  0  0  N  N  N  35.444  -2.685  21.334   5.835   2.851   0.681  H281  AIJ  52  
AIJ  H282  2H28  H  0  0  N  N  N  34.948  -3.004  19.537   5.617   2.465   2.405  H282  AIJ  53  
AIJ  H283  3H28  H  0  0  N  N  N  34.101  -1.903  20.819   7.204   2.230   1.634  H283  AIJ  54  
AIJ  H301  1H30  H  0  0  N  N  N  33.466  -4.800  17.791   8.337   1.098  -0.593  H301  AIJ  55  
AIJ  H302  2H30  H  0  0  N  N  N  33.938  -3.251  18.206   8.031   0.839   1.148  H302  AIJ  56  
AIJ  H311  1H31  H  0  0  N  N  N  31.401  -3.910  16.782   9.419  -0.961  -0.456  H311  AIJ  57  
AIJ  H312  2H31  H  0  0  N  N  N  31.890  -2.372  17.153   8.515  -1.443   1.017  H312  AIJ  58  
AIJ  H321  1H32  H  0  0  N  N  N  30.026  -4.155  18.863   7.573  -1.515  -1.905  H321  AIJ  59  
AIJ  H322  2H32  H  0  0  N  N  N  29.993  -2.502  18.785   7.405  -2.784  -0.646  H322  AIJ  60  
AIJ  H331  1H33  H  0  0  N  N  N  32.037  -2.211  20.329   5.733  -1.537   0.550  H331  AIJ  61  
AIJ  H332  2H33  H  0  0  N  N  N  31.152  -3.404  21.058   5.315  -1.142  -1.145  H332  AIJ  62  
#   #
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
AIJ  C1   C2    SING  N  N   1  
AIJ  C1   S11   SING  N  N   2  
AIJ  C1   C12   SING  N  N   3  
AIJ  C1   H1    SING  N  N   4  
AIJ  C2   O3    SING  N  N   5  
AIJ  C2   C19   SING  N  N   6  
AIJ  C2   H2    SING  N  N   7  
AIJ  O3   C4    SING  N  N   8  
AIJ  C4   C5    DOUB  Y  N   9  
AIJ  C4   C10   SING  Y  N  10  
AIJ  C5   C6    SING  Y  N  11  
AIJ  C5   H5    SING  N  N  12  
AIJ  C6   C7    DOUB  Y  N  13  
AIJ  C6   H6    SING  N  N  14  
AIJ  C7   O8    SING  N  N  15  
AIJ  C7   C9    SING  Y  N  16  
AIJ  O8   HO8   SING  N  N  17  
AIJ  C9   C10   DOUB  Y  N  18  
AIJ  C9   H9    SING  N  N  19  
AIJ  C10  S11   SING  N  N  20  
AIJ  C12  C13   DOUB  Y  N  21  
AIJ  C12  C18   SING  Y  N  22  
AIJ  C13  C14   SING  Y  N  23  
AIJ  C13  H13   SING  N  N  24  
AIJ  C14  C15   DOUB  Y  N  25  
AIJ  C14  H14   SING  N  N  26  
AIJ  C15  O16   SING  N  N  27  
AIJ  C15  C17   SING  Y  N  28  
AIJ  O16  H16   SING  N  N  29  
AIJ  C17  C18   DOUB  Y  N  30  
AIJ  C17  H17   SING  N  N  31  
AIJ  C18  H18   SING  N  N  32  
AIJ  C19  C20   DOUB  Y  N  33  
AIJ  C19  C24   SING  Y  N  34  
AIJ  C20  C21   SING  Y  N  35  
AIJ  C20  H20   SING  N  N  36  
AIJ  C21  C22   DOUB  Y  N  37  
AIJ  C21  H21   SING  N  N  38  
AIJ  C22  C23   SING  Y  N  39  
AIJ  C22  O25   SING  N  N  40  
AIJ  C23  C24   DOUB  Y  N  41  
AIJ  C23  H23   SING  N  N  42  
AIJ  C24  H24   SING  N  N  43  
AIJ  O25  C26   SING  N  N  44  
AIJ  C26  C27   SING  N  N  45  
AIJ  C26  H261  SING  N  N  46  
AIJ  C26  H262  SING  N  N  47  
AIJ  C27  C28   SING  N  N  48  
AIJ  C27  N29   SING  N  N  49  
AIJ  C27  H27   SING  N  N  50  
AIJ  C28  H281  SING  N  N  51  
AIJ  C28  H282  SING  N  N  52  
AIJ  C28  H283  SING  N  N  53  
AIJ  N29  C30   SING  N  N  54  
AIJ  N29  C33   SING  N  N  55  
AIJ  C30  C31   SING  N  N  56  
AIJ  C30  H301  SING  N  N  57  
AIJ  C30  H302  SING  N  N  58  
AIJ  C31  C32   SING  N  N  59  
AIJ  C31  H311  SING  N  N  60  
AIJ  C31  H312  SING  N  N  61  
AIJ  C32  C33   SING  N  N  62  
AIJ  C32  H321  SING  N  N  63  
AIJ  C32  H322  SING  N  N  64  
AIJ  C33  H331  SING  N  N  65  
AIJ  C33  H332  SING  N  N  66  
#   #
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
AIJ  SMILES            ACDLabs               10.04  "O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCC(N3CCCC3)C)cc4)cc(O)cc5"  
AIJ  SMILES_CANONICAL  CACTVS                3.341  "C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5"  
AIJ  SMILES            CACTVS                3.341  "C[CH](COc1ccc(cc1)[CH]2Oc3ccc(O)cc3S[CH]2c4ccc(O)cc4)N5CCCC5"  
AIJ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C[C@@H](COc1ccc(cc1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5"  
AIJ  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(COc1ccc(cc1)C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5"  
AIJ  InChI             InChI                 1.03   "InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27+/m0/s1"  
AIJ  InChIKey          InChI                 1.03   UZOOIPXOYYJULJ-RHLLTPQKSA-N  
#   #
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
AIJ  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol"  
AIJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AIJ  "Create component"   2004-10-12  RCSB  
AIJ  "Modify descriptor"  2011-06-04  RCSB  
AIJ  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AIJ
_pdbx_chem_comp_synonyms.name        "COMPOUND 18"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
