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 ? ##