data_D9V # _chem_comp.id D9V _chem_comp.name "(1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 N2 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 308.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9V _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 5QBO _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 D9V O3 O1 O 0 1 N N N -13.096 2.565 3.195 -3.042 -1.013 1.677 O3 D9V 1 D9V C4 C1 C 0 1 N N N -11.355 -0.807 1.260 1.397 -2.060 0.295 C4 D9V 2 D9V C5 C2 C 0 1 N N S -12.409 1.483 1.197 -0.939 -1.490 0.580 C5 D9V 3 D9V C6 C3 C 0 1 N N S -11.994 1.756 -0.281 -1.597 -1.791 -0.776 C6 D9V 4 D9V N1 N1 N 0 1 N N N -13.194 5.323 1.658 -0.746 1.450 0.137 N1 D9V 5 D9V C7 C4 C 0 1 N N N -13.181 1.720 -1.219 -3.113 -1.979 -0.532 C7 D9V 6 D9V C8 C5 C 0 1 N N R -12.856 3.798 -0.309 -2.586 0.235 -0.944 C8 D9V 7 D9V C9 C6 C 0 1 N N R -13.310 3.874 1.180 -2.017 0.756 0.385 C9 D9V 8 D9V C10 C7 C 0 1 N N S -12.426 2.860 1.975 -1.785 -0.442 1.311 C10 D9V 9 D9V C11 C8 C 0 1 N N N -11.781 5.796 1.855 -0.221 2.042 1.374 C11 D9V 10 D9V C12 C9 C 0 1 N N N -11.743 7.297 2.036 1.169 2.628 1.110 C12 D9V 11 D9V C13 C10 C 0 1 N N N -12.733 7.745 3.086 1.069 3.693 0.014 C13 D9V 12 D9V C14 C11 C 0 1 N N N -13.297 6.553 3.827 0.474 3.061 -1.247 C14 D9V 13 D9V C15 C12 C 0 1 N N N -14.009 5.601 2.891 -0.895 2.463 -0.915 C15 D9V 14 D9V O1 O2 O 0 1 N N N -13.765 3.018 -1.063 -3.678 -0.664 -0.678 O1 D9V 15 D9V O2 O3 O 0 1 N N N -11.608 3.141 -0.393 -1.535 -0.574 -1.561 O2 D9V 16 D9V N N2 N 0 1 N N N -11.436 0.562 1.861 0.417 -0.968 0.365 N D9V 17 D9V C2 C13 C 0 1 Y N N -12.661 -1.461 1.439 2.773 -1.487 0.074 C2 D9V 18 D9V C1 C14 C 0 1 Y N N -13.642 -1.815 0.598 3.641 -1.131 1.039 C1 D9V 19 D9V O O4 O 0 1 Y N N -12.999 -1.808 2.719 3.344 -1.251 -1.118 O D9V 20 D9V C3 C15 C 0 1 Y N N -14.234 -2.400 2.643 4.572 -0.739 -0.934 C3 D9V 21 D9V C C16 C 0 1 Y N N -14.658 -2.426 1.386 4.799 -0.646 0.389 C D9V 22 D9V H1 H1 H 0 1 N N N -12.579 1.949 3.700 -2.970 -1.780 2.262 H1 D9V 23 D9V H2 H2 H 0 1 N N N -10.573 -1.391 1.766 1.383 -2.622 1.229 H2 D9V 24 D9V H3 H3 H 0 1 N N N -11.120 -0.731 0.188 1.143 -2.724 -0.532 H3 D9V 25 D9V H4 H4 H 0 1 N N N -13.419 1.047 1.217 -0.890 -2.402 1.176 H4 D9V 26 D9V H5 H5 H 0 1 N N N -11.201 1.065 -0.602 -1.143 -2.642 -1.282 H5 D9V 27 D9V H7 H7 H 0 1 N N N -13.890 0.931 -0.927 -3.535 -2.658 -1.273 H7 D9V 28 D9V H8 H8 H 0 1 N N N -12.858 1.556 -2.257 -3.290 -2.358 0.474 H8 D9V 29 D9V H9 H9 H 0 1 N N N -12.789 4.819 -0.712 -2.874 1.055 -1.602 H9 D9V 30 D9V H10 H10 H 0 1 N N N -14.361 3.555 1.247 -2.727 1.447 0.840 H10 D9V 31 D9V H11 H11 H 0 1 N N N -11.406 3.246 2.117 -1.260 -0.112 2.208 H11 D9V 32 D9V H12 H12 H 0 1 N N N -11.359 5.313 2.749 -0.890 2.834 1.711 H12 D9V 33 D9V H13 H13 H 0 1 N N N -11.182 5.523 0.974 -0.151 1.274 2.144 H13 D9V 34 D9V H14 H14 H 0 1 N N N -10.731 7.596 2.346 1.552 3.082 2.024 H14 D9V 35 D9V H15 H15 H 0 1 N N N -11.991 7.780 1.079 1.843 1.835 0.787 H15 D9V 36 D9V H16 H16 H 0 1 N N N -12.226 8.409 3.802 0.426 4.505 0.353 H16 D9V 37 D9V H17 H17 H 0 1 N N N -13.555 8.290 2.599 2.063 4.082 -0.207 H17 D9V 38 D9V H18 H18 H 0 1 N N N -14.010 6.909 4.585 0.361 3.824 -2.017 H18 D9V 39 D9V H19 H19 H 0 1 N N N -12.473 6.018 4.322 1.137 2.275 -1.608 H19 D9V 40 D9V H20 H20 H 0 1 N N N -14.969 6.047 2.591 -1.315 2.000 -1.808 H20 D9V 41 D9V H21 H21 H 0 1 N N N -14.193 4.653 3.418 -1.562 3.252 -0.568 H21 D9V 42 D9V H22 H22 H 0 1 N N N -10.528 0.979 1.809 0.456 -0.394 -0.463 H22 D9V 43 D9V H24 H24 H 0 1 N N N -13.659 -1.666 -0.471 3.483 -1.201 2.105 H24 D9V 44 D9V H25 H25 H 0 1 N N N -14.784 -2.790 3.487 5.261 -0.454 -1.715 H25 D9V 45 D9V H26 H26 H 0 1 N N N -15.593 -2.832 1.030 5.696 -0.276 0.863 H26 D9V 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 D9V C7 O1 SING N N 1 D9V C7 C6 SING N N 2 D9V O1 C8 SING N N 3 D9V O2 C8 SING N N 4 D9V O2 C6 SING N N 5 D9V C8 C9 SING N N 6 D9V C6 C5 SING N N 7 D9V C1 C SING Y N 8 D9V C1 C2 DOUB Y N 9 D9V C9 N1 SING N N 10 D9V C9 C10 SING N N 11 D9V C5 N SING N N 12 D9V C5 C10 SING N N 13 D9V C4 C2 SING N N 14 D9V C4 N SING N N 15 D9V C C3 DOUB Y N 16 D9V C2 O SING Y N 17 D9V N1 C11 SING N N 18 D9V N1 C15 SING N N 19 D9V C11 C12 SING N N 20 D9V C10 O3 SING N N 21 D9V C12 C13 SING N N 22 D9V C3 O SING Y N 23 D9V C15 C14 SING N N 24 D9V C13 C14 SING N N 25 D9V O3 H1 SING N N 26 D9V C4 H2 SING N N 27 D9V C4 H3 SING N N 28 D9V C5 H4 SING N N 29 D9V C6 H5 SING N N 30 D9V C7 H7 SING N N 31 D9V C7 H8 SING N N 32 D9V C8 H9 SING N N 33 D9V C9 H10 SING N N 34 D9V C10 H11 SING N N 35 D9V C11 H12 SING N N 36 D9V C11 H13 SING N N 37 D9V C12 H14 SING N N 38 D9V C12 H15 SING N N 39 D9V C13 H16 SING N N 40 D9V C13 H17 SING N N 41 D9V C14 H18 SING N N 42 D9V C14 H19 SING N N 43 D9V C15 H20 SING N N 44 D9V C15 H21 SING N N 45 D9V N H22 SING N N 46 D9V C1 H24 SING N N 47 D9V C3 H25 SING N N 48 D9V C H26 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 D9V SMILES ACDLabs 12.01 "OC3C(NCc1occc1)C4COC(C3N2CCCCC2)O4" D9V InChI InChI 1.03 "InChI=1S/C16H24N2O4/c19-15-13(17-9-11-5-4-8-20-11)12-10-21-16(22-12)14(15)18-6-2-1-3-7-18/h4-5,8,12-17,19H,1-3,6-7,9-10H2/t12-,13-,14-,15+,16-/m1/s1" D9V InChIKey InChI 1.03 UGNVVIUBNSMYSH-DGXTUMSLSA-N D9V SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](NCc2occc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCCCC4" D9V SMILES CACTVS 3.385 "O[CH]1[CH](NCc2occc2)[CH]3CO[CH](O3)[CH]1N4CCCCC4" D9V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCCCC4" D9V SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)CNC2C3COC(O3)C(C2O)N4CCCCC4" # # 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 D9V "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)" D9V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S},3~{S},4~{R},5~{R})-2-(furan-2-ylmethylamino)-4-piperidin-1-yl-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 D9V "Create component" 2017-10-23 RCSB D9V "Initial release" 2020-04-22 RCSB ##