data_D9M # _chem_comp.id D9M _chem_comp.name "(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 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 321.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9M _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 5QBM _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 D9M O3 O1 O 0 1 N N N -4.307 9.553 4.989 0.672 -3.703 -0.021 O3 D9M 1 D9M C4 C1 C 0 1 Y N N -5.088 0.771 6.529 2.609 1.451 -0.064 C4 D9M 2 D9M C5 C2 C 0 1 N N N -4.107 1.908 6.497 1.241 2.050 -0.266 C5 D9M 3 D9M C6 C3 C 0 1 N N S -3.139 3.872 7.698 -1.095 1.522 -0.620 C6 D9M 4 D9M N1 N1 N 0 1 N N N -4.169 2.787 7.709 0.253 0.974 -0.420 N1 D9M 5 D9M C7 C4 C 0 1 N N S -2.924 4.497 9.108 -1.717 1.874 0.742 C7 D9M 6 D9M C8 C5 C 0 1 N N N -1.466 4.815 9.390 -3.236 2.071 0.529 C8 D9M 7 D9M N2 N2 N 0 1 N N N -3.284 7.537 6.181 -0.963 -1.423 -0.129 N2 D9M 8 D9M C9 C6 C 0 1 N N R -2.536 6.579 8.405 -2.722 -0.134 1.001 C9 D9M 9 D9M C10 C7 C 0 1 N N R -2.683 6.314 6.878 -2.220 -0.693 -0.340 C10 D9M 10 D9M C11 C8 C 0 1 N N S -3.528 5.011 6.661 -1.981 0.474 -1.304 C11 D9M 11 D9M C12 C9 C 0 1 N N N -2.398 8.749 6.251 -0.531 -2.095 -1.363 C12 D9M 12 D9M C13 C10 C 0 1 N N N -2.987 9.866 5.425 0.809 -2.792 -1.115 C13 D9M 13 D9M C14 C11 C 0 1 N N N -5.117 9.181 6.092 0.254 -3.082 1.197 C14 D9M 14 D9M C15 C12 C 0 1 N N N -4.655 7.878 6.694 -1.092 -2.388 0.973 C15 D9M 15 D9M O2 O2 O 0 1 N N N -3.214 4.550 5.346 -3.233 1.066 -1.657 O2 D9M 16 D9M O O3 O 0 1 N N N -1.277 6.143 8.881 -3.811 0.768 0.733 O D9M 17 D9M O1 O4 O 0 1 N N N -3.497 5.823 9.113 -1.664 0.677 1.558 O1 D9M 18 D9M C C13 C 0 1 Y N N -6.290 0.843 5.845 3.074 1.158 1.209 C D9M 19 D9M C3 C14 C 0 1 Y N N -4.793 -0.406 7.192 3.430 1.175 -1.147 C3 D9M 20 D9M C2 C15 C 0 1 Y N N -5.692 -1.453 7.136 4.678 0.625 -0.923 C2 D9M 21 D9M N N3 N 0 1 Y N N -6.850 -1.399 6.471 5.089 0.363 0.303 N D9M 22 D9M C1 C16 C 0 1 Y N N -7.129 -0.253 5.841 4.331 0.603 1.355 C1 D9M 23 D9M H1 H1 H 0 1 N N N -3.092 1.490 6.422 0.981 2.662 0.598 H1 D9M 24 D9M H2 H2 H 0 1 N N N -4.317 2.523 5.610 1.245 2.671 -1.163 H2 D9M 25 D9M H3 H3 H 0 1 N N N -2.181 3.442 7.371 -1.039 2.418 -1.239 H3 D9M 26 D9M H4 H4 H 0 1 N N N -5.075 3.208 7.751 0.507 0.355 -1.175 H4 D9M 27 D9M H6 H6 H 0 1 N N N -3.351 3.852 9.890 -1.232 2.728 1.215 H6 D9M 28 D9M H7 H7 H 0 1 N N N -0.807 4.103 8.871 -3.632 2.779 1.258 H7 D9M 29 D9M H8 H8 H 0 1 N N N -1.264 4.782 10.471 -3.435 2.421 -0.484 H8 D9M 30 D9M H10 H10 H 0 1 N N N -2.671 7.655 8.592 -3.021 -0.925 1.688 H10 D9M 31 D9M H11 H11 H 0 1 N N N -1.679 6.138 6.465 -2.968 -1.367 -0.758 H11 D9M 32 D9M H12 H12 H 0 1 N N N -4.598 5.245 6.763 -1.484 0.108 -2.202 H12 D9M 33 D9M H13 H13 H 0 1 N N N -1.401 8.495 5.862 -1.277 -2.835 -1.655 H13 D9M 34 D9M H14 H14 H 0 1 N N N -2.311 9.077 7.297 -0.418 -1.359 -2.158 H14 D9M 35 D9M H15 H15 H 0 1 N N N -2.350 10.033 4.544 1.568 -2.047 -0.876 H15 D9M 36 D9M H16 H16 H 0 1 N N N -3.019 10.782 6.034 1.105 -3.340 -2.010 H16 D9M 37 D9M H17 H17 H 0 1 N N N -5.064 9.969 6.858 0.148 -3.838 1.974 H17 D9M 38 D9M H18 H18 H 0 1 N N N -6.157 9.070 5.752 0.996 -2.345 1.503 H18 D9M 39 D9M H19 H19 H 0 1 N N N -4.622 7.973 7.789 -1.388 -1.864 1.882 H19 D9M 40 D9M H20 H20 H 0 1 N N N -5.358 7.078 6.417 -1.847 -3.131 0.718 H20 D9M 41 D9M H21 H21 H 0 1 N N N -3.703 3.757 5.163 -3.157 1.812 -2.267 H21 D9M 42 D9M H22 H22 H 0 1 N N N -6.568 1.746 5.321 2.461 1.360 2.075 H22 D9M 43 D9M H23 H23 H 0 1 N N N -3.872 -0.505 7.746 3.098 1.387 -2.152 H23 D9M 44 D9M H24 H24 H 0 1 N N N -5.446 -2.366 7.658 5.323 0.407 -1.760 H24 D9M 45 D9M H25 H25 H 0 1 N N N -8.061 -0.181 5.300 4.701 0.372 2.343 H25 D9M 46 # # 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 D9M O3 C13 SING N N 1 D9M O3 C14 SING N N 2 D9M O2 C11 SING N N 3 D9M C13 C12 SING N N 4 D9M C1 C DOUB Y N 5 D9M C1 N SING Y N 6 D9M C C4 SING Y N 7 D9M C14 C15 SING N N 8 D9M N2 C12 SING N N 9 D9M N2 C15 SING N N 10 D9M N2 C10 SING N N 11 D9M N C2 DOUB Y N 12 D9M C5 C4 SING N N 13 D9M C5 N1 SING N N 14 D9M C4 C3 DOUB Y N 15 D9M C11 C10 SING N N 16 D9M C11 C6 SING N N 17 D9M C10 C9 SING N N 18 D9M C2 C3 SING Y N 19 D9M C6 N1 SING N N 20 D9M C6 C7 SING N N 21 D9M C9 O SING N N 22 D9M C9 O1 SING N N 23 D9M O C8 SING N N 24 D9M C7 O1 SING N N 25 D9M C7 C8 SING N N 26 D9M C5 H1 SING N N 27 D9M C5 H2 SING N N 28 D9M C6 H3 SING N N 29 D9M N1 H4 SING N N 30 D9M C7 H6 SING N N 31 D9M C8 H7 SING N N 32 D9M C8 H8 SING N N 33 D9M C9 H10 SING N N 34 D9M C10 H11 SING N N 35 D9M C11 H12 SING N N 36 D9M C12 H13 SING N N 37 D9M C12 H14 SING N N 38 D9M C13 H15 SING N N 39 D9M C13 H16 SING N N 40 D9M C14 H17 SING N N 41 D9M C14 H18 SING N N 42 D9M C15 H19 SING N N 43 D9M C15 H20 SING N N 44 D9M O2 H21 SING N N 45 D9M C H22 SING N N 46 D9M C3 H23 SING N N 47 D9M C2 H24 SING N N 48 D9M C1 H25 SING N N 49 # # 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 D9M SMILES ACDLabs 12.01 "O1CCN(CC1)C3C4OCC(C(NCc2ccncc2)C3O)O4" D9M InChI InChI 1.03 "InChI=1S/C16H23N3O4/c20-15-13(18-9-11-1-3-17-4-2-11)12-10-22-16(23-12)14(15)19-5-7-21-8-6-19/h1-4,12-16,18,20H,5-10H2/t12-,13-,14-,15+,16-/m1/s1" D9M InChIKey InChI 1.03 RCXMXLJCXLGFHQ-DGXTUMSLSA-N D9M SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](NCc2ccncc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCOCC4" D9M SMILES CACTVS 3.385 "O[CH]1[CH](NCc2ccncc2)[CH]3CO[CH](O3)[CH]1N4CCOCC4" D9M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnccc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4" D9M SMILES "OpenEye OEToolkits" 2.0.6 "c1cnccc1CNC2C3COC(O3)C(C2O)N4CCOCC4" # # 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 D9M "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)" D9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S},3~{S},4~{R},5~{R})-4-morpholin-4-yl-2-(pyridin-4-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 D9M "Create component" 2017-10-23 RCSB D9M "Initial release" 2020-04-22 RCSB ##