data_BD2
#

_chem_comp.id                                   BD2
_chem_comp.name                                 "3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H26 N2 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "BALANOL ANALOG 2"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-12-01
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       474.505
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BD2
_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       1RE8
_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
BD2  O1    O1    O  0  1  N  N  N  17.250  39.019  20.138   6.215  -0.584   1.864  O1    BD2   1  
BD2  C1    C1    C  0  1  Y  N  N  15.962  39.305  19.919   4.977  -0.365   2.375  C1    BD2   2  
BD2  C2    C2    C  0  1  Y  N  N  15.560  40.634  19.731   4.824   0.438   3.499  C2    BD2   3  
BD2  C3    C3    C  0  1  Y  N  N  14.220  40.931  19.505   3.570   0.663   4.021  C3    BD2   4  
BD2  C4    C4    C  0  1  Y  N  N  13.267  39.898  19.462   2.450   0.083   3.419  C4    BD2   5  
BD2  C5    C5    C  0  1  Y  N  N  13.673  38.573  19.640   2.608  -0.723   2.289  C5    BD2   6  
BD2  C6    C6    C  0  1  Y  N  N  15.022  38.277  19.869   3.866  -0.939   1.770  C6    BD2   7  
BD2  C7    C7    C  0  1  N  N  N  11.930  40.190  19.232   1.104   0.322   3.975  C7    BD2   8  
BD2  O7    O7    O  0  1  N  N  N  11.514  41.351  19.406   0.968   1.024   4.958  O7    BD2   9  
BD2  N8    N8    N  0  1  N  N  N  11.086  39.227  18.829   0.025  -0.238   3.393  N8    BD2  10  
BD2  C8    C8    C  0  1  N  N  R   9.681  39.258  19.215  -1.310  -0.001   3.945  C8    BD2  11  
BD2  C9    C9    C  0  1  N  N  R   8.606  39.597  18.176  -2.331  -0.059   2.837  C9    BD2  12  
BD2  C10   C10   C  0  1  N  N  N   7.380  38.705  18.043  -3.509   0.902   3.085  C10   BD2  13  
BD2  C11   C11   C  0  1  N  N  N   6.374  39.036  19.141  -3.941   0.896   4.568  C11   BD2  14  
BD2  C12   C12   C  0  1  N  N  N   6.910  38.603  20.500  -3.919  -0.500   5.135  C12   BD2  15  
BD2  N13   N13   N  0  1  N  N  N   7.967  39.504  20.941  -2.650  -0.697   5.861  N13   BD2  16  
BD2  C14   C14   C  0  1  N  N  N   9.274  38.943  20.646  -1.636  -1.086   4.989  C14   BD2  17  
BD2  O9    O9    O  0  1  N  N  N   8.743  40.776  17.373  -1.688   0.295   1.584  O9    BD2  18  
BD2  C15   C15   C  0  1  N  N  N   8.287  40.583  16.036  -2.102  -0.266   0.432  C15   BD2  19  
BD2  O15   O15   O  0  1  N  N  N   8.555  39.523  15.427  -3.014  -1.069   0.442  O15   BD2  20  
BD2  C16   C16   C  0  1  Y  N  N   7.556  41.582  15.402  -1.448   0.094  -0.843  C16   BD2  21  
BD2  C17   C17   C  0  1  Y  N  N   7.590  41.693  14.005  -0.404   1.021  -0.855  C17   BD2  22  
BD2  C18   C18   C  0  1  Y  N  N   6.854  42.690  13.367   0.209   1.353  -2.043  C18   BD2  23  
BD2  C19   C19   C  0  1  Y  N  N   6.085  43.600  14.106  -0.220   0.771  -3.237  C19   BD2  24  
BD2  C20   C20   C  0  1  Y  N  N   6.059  43.499  15.504  -1.267  -0.152  -3.226  C20   BD2  25  
BD2  C21   C21   C  0  1  Y  N  N   6.791  42.486  16.149  -1.877  -0.487  -2.037  C21   BD2  26  
BD2  C22   C22   C  0  1  N  N  N   5.362  44.586  13.436   0.435   1.131  -4.514  C22   BD2  27  
BD2  O22   O22   O  0  1  N  N  N   4.990  44.365  12.271   1.264   2.019  -4.541  O22   BD2  28  
BD2  C23   C23   C  0  1  Y  N  N   5.026  45.813  14.018   0.082   0.413  -5.751  C23   BD2  29  
BD2  C24   C24   C  0  1  Y  N  N   3.674  46.144  14.167  -0.385   1.119  -6.865  C24   BD2  30  
BD2  C25   C25   C  0  1  Y  N  N   3.304  47.372  14.739  -0.713   0.442  -8.018  C25   BD2  31  
BD2  C26   C26   C  0  1  Y  N  N   4.290  48.259  15.165  -0.583  -0.936  -8.082  C26   BD2  32  
BD2  C27   C27   C  0  1  Y  N  N   5.640  47.937  15.023  -0.123  -1.645  -6.990  C27   BD2  33  
BD2  C28   C28   C  0  1  Y  N  N   6.017  46.720  14.448   0.218  -0.980  -5.822  C28   BD2  34  
BD2  O28   O28   O  0  1  N  N  N   7.315  46.420  14.326   0.670  -1.676  -4.749  O28   BD2  35  
BD2  HO1   HO1   H  0  1  N  N  N  17.522  38.117  20.265   6.563  -1.373   2.302  HO1   BD2  36  
BD2  H2    H2    H  0  1  N  N  N  16.301  41.449  19.761   5.690   0.885   3.964  H2    BD2  37  
BD2  H3    H3    H  0  1  N  N  N  13.914  41.981  19.360   3.452   1.287   4.894  H3    BD2  38  
BD2  H5    H5    H  0  1  N  N  N  12.928  37.760  19.599   1.746  -1.173   1.821  H5    BD2  39  
BD2  H6    H6    H  0  1  N  N  N  15.344  37.231  20.010   3.989  -1.562   0.897  H6    BD2  40  
BD2  HN8   HN8   H  0  1  N  N  N  11.498  38.496  18.249   0.134  -0.798   2.608  HN8   BD2  41  
BD2  H8    H8    H  0  1  N  N  N  10.287  40.171  19.419  -1.340   0.980   4.418  H8    BD2  42  
BD2  H9    H9    H  0  1  N  N  N   8.883  39.101  17.216  -2.713  -1.077   2.763  H9    BD2  43  
BD2  H101  1H10  H  0  0  N  N  N   6.925  38.767  17.026  -4.354   0.598   2.467  H101  BD2  44  
BD2  H102  2H10  H  0  0  N  N  N   7.649  37.623  18.034  -3.209   1.912   2.805  H102  BD2  45  
BD2  H111  1H11  H  0  0  N  N  N   6.088  40.113  19.131  -4.951   1.299   4.648  H111  BD2  46  
BD2  H112  2H11  H  0  0  N  N  N   5.370  38.597  18.931  -3.260   1.526   5.141  H112  BD2  47  
BD2  H121  1H12  H  0  0  N  N  N   6.096  38.514  21.257  -3.993  -1.225   4.325  H121  BD2  48  
BD2  H122  2H12  H  0  0  N  N  N   7.246  37.540  20.493  -4.756  -0.629   5.821  H122  BD2  49  
BD2  H13   H13   H  0  1  N  N  N   7.872  39.744  21.927  -2.796  -1.467   6.497  H13   BD2  50  
BD2  H141  1H14  H  0  0  N  N  N   9.311  37.848  20.855  -1.946  -1.993   4.469  H141  BD2  51  
BD2  H142  2H14  H  0  0  N  N  N  10.043  39.279  21.378  -0.737  -1.302   5.566  H142  BD2  52  
BD2  H17   H17   H  0  1  N  N  N   8.197  40.993  13.406  -0.072   1.472   0.068  H17   BD2  53  
BD2  H18   H18   H  0  1  N  N  N   6.880  42.759  12.266   1.019   2.067  -2.051  H18   BD2  54  
BD2  H20   H20   H  0  1  N  N  N   5.463  44.215  16.095  -1.599  -0.603  -4.150  H20   BD2  55  
BD2  H21   H21   H  0  1  N  N  N   6.764  42.399  17.248  -2.688  -1.201  -2.029  H21   BD2  56  
BD2  H24   H24   H  0  1  N  N  N   2.897  45.435  13.832  -0.488   2.193  -6.820  H24   BD2  57  
BD2  H25   H25   H  0  1  N  N  N   2.240  47.639  14.853  -1.073   0.988  -8.878  H25   BD2  58  
BD2  H26   H26   H  0  1  N  N  N   4.000  49.222  15.617  -0.843  -1.458  -8.990  H26   BD2  59  
BD2  H27   H27   H  0  1  N  N  N   6.411  48.646  15.366  -0.025  -2.719  -7.048  H27   BD2  60  
BD2  H28   H28   H  0  1  N  N  N   7.982  47.030  14.615   1.632  -1.727  -4.834  H28   BD2  61  
#   #
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
BD2  O1   C1    SING  N  N   1  
BD2  O1   HO1   SING  N  N   2  
BD2  C1   C2    SING  Y  N   3  
BD2  C1   C6    DOUB  Y  N   4  
BD2  C2   C3    DOUB  Y  N   5  
BD2  C2   H2    SING  N  N   6  
BD2  C3   C4    SING  Y  N   7  
BD2  C3   H3    SING  N  N   8  
BD2  C4   C5    DOUB  Y  N   9  
BD2  C4   C7    SING  N  N  10  
BD2  C5   C6    SING  Y  N  11  
BD2  C5   H5    SING  N  N  12  
BD2  C6   H6    SING  N  N  13  
BD2  C7   O7    DOUB  N  N  14  
BD2  C7   N8    SING  N  N  15  
BD2  N8   C8    SING  N  N  16  
BD2  N8   HN8   SING  N  N  17  
BD2  C8   C9    SING  N  N  18  
BD2  C8   C14   SING  N  N  19  
BD2  C8   H8    SING  N  N  20  
BD2  C9   C10   SING  N  N  21  
BD2  C9   O9    SING  N  N  22  
BD2  C9   H9    SING  N  N  23  
BD2  C10  C11   SING  N  N  24  
BD2  C10  H101  SING  N  N  25  
BD2  C10  H102  SING  N  N  26  
BD2  C11  C12   SING  N  N  27  
BD2  C11  H111  SING  N  N  28  
BD2  C11  H112  SING  N  N  29  
BD2  C12  N13   SING  N  N  30  
BD2  C12  H121  SING  N  N  31  
BD2  C12  H122  SING  N  N  32  
BD2  N13  C14   SING  N  N  33  
BD2  N13  H13   SING  N  N  34  
BD2  C14  H141  SING  N  N  35  
BD2  C14  H142  SING  N  N  36  
BD2  O9   C15   SING  N  N  37  
BD2  C15  O15   DOUB  N  N  38  
BD2  C15  C16   SING  N  N  39  
BD2  C16  C17   SING  Y  N  40  
BD2  C16  C21   DOUB  Y  N  41  
BD2  C17  C18   DOUB  Y  N  42  
BD2  C17  H17   SING  N  N  43  
BD2  C18  C19   SING  Y  N  44  
BD2  C18  H18   SING  N  N  45  
BD2  C19  C20   DOUB  Y  N  46  
BD2  C19  C22   SING  N  N  47  
BD2  C20  C21   SING  Y  N  48  
BD2  C20  H20   SING  N  N  49  
BD2  C21  H21   SING  N  N  50  
BD2  C22  O22   DOUB  N  N  51  
BD2  C22  C23   SING  N  N  52  
BD2  C23  C24   SING  Y  N  53  
BD2  C23  C28   DOUB  Y  N  54  
BD2  C24  C25   DOUB  Y  N  55  
BD2  C24  H24   SING  N  N  56  
BD2  C25  C26   SING  Y  N  57  
BD2  C25  H25   SING  N  N  58  
BD2  C26  C27   DOUB  Y  N  59  
BD2  C26  H26   SING  N  N  60  
BD2  C27  C28   SING  Y  N  61  
BD2  C27  H27   SING  N  N  62  
BD2  C28  O28   SING  N  N  63  
BD2  O28  H28   SING  N  N  64  
#   #
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
BD2  SMILES            ACDLabs               10.04  "O=C(c1ccccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3"  
BD2  SMILES_CANONICAL  CACTVS                3.341  "Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=O)c4ccccc4O"  
BD2  SMILES            CACTVS                3.341  "Oc1ccc(cc1)C(=O)N[CH]2CNCCC[CH]2OC(=O)c3ccc(cc3)C(=O)c4ccccc4O"  
BD2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O"  
BD2  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O"  
BD2  InChI             InChI                 1.03   "InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24-/m1/s1"  
BD2  InChIKey          InChI                 1.03   SQLYTJZXRRDERK-ISKFKSNPSA-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
BD2  "SYSTEMATIC NAME"  ACDLabs               10.04  "(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl 4-[(2-hydroxyphenyl)carbonyl]benzoate"  
BD2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[3-[(4-hydroxyphenyl)carbonylamino]azepan-4-yl] 4-(2-hydroxyphenyl)carbonylbenzoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BD2  "Create component"   2003-12-01  RCSB  
BD2  "Modify descriptor"  2011-06-04  RCSB  
BD2  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BD2
_pdbx_chem_comp_synonyms.name        "BALANOL ANALOG 2"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
