data_D97 # _chem_comp.id D97 _chem_comp.name "(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-23 _chem_comp.pdbx_modified_date 2020-04-17 _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 371.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D97 _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 5QBK _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 D97 O3 O1 O 0 1 N N N 16.009 -15.818 -8.975 -0.096 -3.669 0.091 O3 D97 1 D97 C4 C1 C 0 1 Y N N 7.252 -13.997 -3.728 3.817 0.679 -0.583 C4 D97 2 D97 C5 C2 C 0 1 Y N N 6.642 -15.269 -3.787 4.739 0.308 -1.575 C5 D97 3 D97 C6 C3 C 0 1 Y N N 7.597 -13.243 -4.859 2.552 1.198 -0.916 C6 D97 4 D97 N1 N1 N 0 1 N N N 9.460 -12.129 -6.918 -0.627 0.991 -0.320 N1 D97 5 D97 C7 C4 C 0 1 Y N N 8.252 -12.049 -4.740 1.704 1.532 0.102 C7 D97 6 D97 C8 C5 C 0 1 Y N N 8.543 -11.611 -3.453 2.103 1.355 1.425 C8 D97 7 D97 N2 N2 N 0 1 N N N 13.476 -15.093 -7.724 -1.792 -1.440 -0.115 N2 D97 8 D97 C9 C6 C 0 1 N N N 8.650 -11.291 -5.976 0.340 2.092 -0.206 C9 D97 9 D97 C10 C7 C 0 1 N N S 10.579 -12.873 -6.259 -1.971 1.500 -0.621 C10 D97 10 D97 C11 C8 C 0 1 N N S 11.602 -11.860 -5.687 -2.702 1.834 0.691 C11 D97 11 D97 C12 C9 C 0 1 N N N 12.083 -12.245 -4.303 -4.206 1.988 0.365 C12 D97 12 D97 C13 C10 C 0 1 N N R 13.364 -13.193 -5.959 -3.666 -0.202 0.878 C13 D97 13 D97 C14 C11 C 0 1 N N R 12.643 -14.387 -6.641 -3.050 -0.746 -0.420 C14 D97 14 D97 C15 C12 C 0 1 N N S 11.341 -13.802 -7.294 -2.774 0.428 -1.366 C15 D97 15 D97 O2 O2 O 0 1 N N N 10.517 -14.943 -7.497 -4.012 0.983 -1.813 O2 D97 16 D97 C19 C13 C 0 1 N N N 14.263 -14.169 -8.608 -1.983 -2.431 0.953 C19 D97 17 D97 C18 C14 C 0 1 N N N 15.049 -14.975 -9.614 -0.638 -3.087 1.280 C18 D97 18 D97 C17 C15 C 0 1 N N N 15.813 -15.845 -7.564 0.103 -2.731 -0.970 C17 D97 19 D97 C16 C16 C 0 1 N N N 14.384 -16.175 -7.211 -1.234 -2.072 -1.319 C16 D97 20 D97 O O3 O 0 1 N N N 13.123 -13.206 -4.561 -4.758 0.669 0.528 O D97 21 D97 O1 O4 O 0 1 N N N 12.825 -11.978 -6.438 -2.676 0.639 1.510 O1 D97 22 D97 C C17 C 0 1 Y N N 6.385 -15.968 -2.646 5.951 -0.196 -1.213 C D97 23 D97 N N3 N 0 1 Y N N 8.231 -12.257 -2.345 3.283 0.872 1.731 N D97 24 D97 C3 C18 C 0 1 Y N N 7.586 -13.461 -2.468 4.159 0.525 0.783 C3 D97 25 D97 C2 C19 C 0 1 Y N N 7.290 -14.208 -1.306 5.420 0.001 1.117 C2 D97 26 D97 C1 C20 C 0 1 Y N N 6.706 -15.438 -1.407 6.289 -0.348 0.130 C1 D97 27 D97 H1 H1 H 0 1 N N N 6.377 -15.692 -4.745 4.488 0.421 -2.620 H1 D97 28 D97 H2 H2 H 0 1 N N N 7.341 -13.612 -5.841 2.259 1.329 -1.947 H2 D97 29 D97 H3 H3 H 0 1 N N N 9.849 -11.530 -7.617 -0.632 0.426 0.516 H3 D97 30 D97 H5 H5 H 0 1 N N N 9.064 -10.670 -3.352 1.423 1.623 2.220 H5 D97 31 D97 H7 H7 H 0 1 N N N 9.246 -10.416 -5.678 0.376 2.642 -1.146 H7 D97 32 D97 H8 H8 H 0 1 N N N 7.740 -10.955 -6.494 0.033 2.763 0.596 H8 D97 33 D97 H9 H9 H 0 1 N N N 10.188 -13.497 -5.442 -1.895 2.397 -1.235 H9 D97 34 D97 H10 H10 H 0 1 N N N 11.194 -10.839 -5.701 -2.287 2.710 1.189 H10 D97 35 D97 H11 H11 H 0 1 N N N 12.481 -11.370 -3.768 -4.675 2.683 1.061 H11 D97 36 D97 H12 H12 H 0 1 N N N 11.269 -12.695 -3.716 -4.339 2.332 -0.660 H12 D97 37 D97 H13 H13 H 0 1 N N N 14.441 -13.256 -6.172 -3.993 -1.002 1.543 H13 D97 38 D97 H14 H14 H 0 1 N N N 12.356 -15.119 -5.872 -3.746 -1.441 -0.891 H14 D97 39 D97 H15 H15 H 0 1 N N N 11.571 -13.255 -8.220 -2.201 0.076 -2.224 H15 D97 40 D97 H16 H16 H 0 1 N N N 9.697 -14.675 -7.894 -3.913 1.732 -2.416 H16 D97 41 D97 H17 H17 H 0 1 N N N 14.956 -13.576 -7.993 -2.372 -1.937 1.843 H17 D97 42 D97 H18 H18 H 0 1 N N N 13.574 -13.495 -9.138 -2.688 -3.193 0.621 H18 D97 43 D97 H19 H19 H 0 1 N N N 15.574 -14.286 -10.292 -0.784 -3.863 2.031 H19 D97 44 D97 H20 H20 H 0 1 N N N 14.353 -15.600 -10.193 0.051 -2.333 1.663 H20 D97 45 D97 H21 H21 H 0 1 N N N 16.475 -16.607 -7.126 0.813 -1.967 -0.653 H21 D97 46 D97 H22 H22 H 0 1 N N N 16.065 -14.858 -7.149 0.493 -3.250 -1.846 H22 D97 47 D97 H23 H23 H 0 1 N N N 14.284 -16.249 -6.118 -1.927 -2.828 -1.688 H23 D97 48 D97 H24 H24 H 0 1 N N N 14.106 -17.135 -7.670 -1.077 -1.316 -2.089 H24 D97 49 D97 H25 H25 H 0 1 N N N 5.927 -16.944 -2.708 6.660 -0.481 -1.977 H25 D97 50 D97 H26 H26 H 0 1 N N N 7.527 -13.804 -0.333 5.699 -0.123 2.153 H26 D97 51 D97 H27 H27 H 0 1 N N N 6.492 -16.003 -0.512 7.257 -0.750 0.391 H27 D97 52 # # 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 D97 C18 O3 SING N N 1 D97 C18 C19 SING N N 2 D97 O3 C17 SING N N 3 D97 C19 N2 SING N N 4 D97 N2 C16 SING N N 5 D97 N2 C14 SING N N 6 D97 C17 C16 SING N N 7 D97 O2 C15 SING N N 8 D97 C15 C14 SING N N 9 D97 C15 C10 SING N N 10 D97 N1 C10 SING N N 11 D97 N1 C9 SING N N 12 D97 C14 C13 SING N N 13 D97 O1 C13 SING N N 14 D97 O1 C11 SING N N 15 D97 C10 C11 SING N N 16 D97 C9 C7 SING N N 17 D97 C13 O SING N N 18 D97 C11 C12 SING N N 19 D97 C6 C7 DOUB Y N 20 D97 C6 C4 SING Y N 21 D97 C7 C8 SING Y N 22 D97 O C12 SING N N 23 D97 C5 C4 DOUB Y N 24 D97 C5 C SING Y N 25 D97 C4 C3 SING Y N 26 D97 C8 N DOUB Y N 27 D97 C C1 DOUB Y N 28 D97 C3 N SING Y N 29 D97 C3 C2 DOUB Y N 30 D97 C1 C2 SING Y N 31 D97 C5 H1 SING N N 32 D97 C6 H2 SING N N 33 D97 N1 H3 SING N N 34 D97 C8 H5 SING N N 35 D97 C9 H7 SING N N 36 D97 C9 H8 SING N N 37 D97 C10 H9 SING N N 38 D97 C11 H10 SING N N 39 D97 C12 H11 SING N N 40 D97 C12 H12 SING N N 41 D97 C13 H13 SING N N 42 D97 C14 H14 SING N N 43 D97 C15 H15 SING N N 44 D97 O2 H16 SING N N 45 D97 C19 H17 SING N N 46 D97 C19 H18 SING N N 47 D97 C18 H19 SING N N 48 D97 C18 H20 SING N N 49 D97 C17 H21 SING N N 50 D97 C17 H22 SING N N 51 D97 C16 H23 SING N N 52 D97 C16 H24 SING N N 53 D97 C H25 SING N N 54 D97 C2 H26 SING N N 55 D97 C1 H27 SING N N 56 # # 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 D97 SMILES ACDLabs 12.01 "O5CCN(C3C4OCC(C(NCc1cc2c(nc1)cccc2)C3O)O4)CC5" D97 InChI InChI 1.03 "InChI=1S/C20H25N3O4/c24-19-17(22-11-13-9-14-3-1-2-4-15(14)21-10-13)16-12-26-20(27-16)18(19)23-5-7-25-8-6-23/h1-4,9-10,16-20,22,24H,5-8,11-12H2/t16-,17-,18-,19+,20-/m1/s1" D97 InChIKey InChI 1.03 BOMGHVJKULNWEW-LTFPLMDUSA-N D97 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](NCc2cnc3ccccc3c2)[C@H]4CO[C@H](O4)[C@@H]1N5CCOCC5" D97 SMILES CACTVS 3.385 "O[CH]1[CH](NCc2cnc3ccccc3c2)[CH]4CO[CH](O4)[CH]1N5CCOCC5" D97 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(cn2)CN[C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3O)N5CCOCC5" D97 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(cn2)CNC3C4COC(O4)C(C3O)N5CCOCC5" # # 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 D97 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)" D97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S},3~{S},4~{R},5~{R})-4-morpholin-4-yl-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-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 D97 "Create component" 2017-10-23 RCSB D97 "Initial release" 2020-04-22 RCSB ##