data_JMN # _chem_comp.id JMN _chem_comp.name "(3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-12 _chem_comp.pdbx_modified_date 2020-03-27 _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 259.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JMN _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 6R06 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 JMN C1 C1 C 0 1 N N S -15.959 -17.810 -22.637 -0.569 -0.570 0.050 C1 JMN 1 JMN C3 C2 C 0 1 N N S -14.529 -18.044 -22.099 -1.579 -1.720 0.008 C3 JMN 2 JMN O2 O1 O 0 1 N N N -16.612 -19.086 -22.774 0.620 -0.952 -0.643 O2 JMN 3 JMN C12 C3 C 0 1 Y N N -16.890 -21.459 -25.585 4.148 -0.080 -0.477 C12 JMN 4 JMN C13 C4 C 0 1 Y N N -15.334 -22.399 -23.975 2.909 1.362 0.982 C13 JMN 5 JMN C14 C5 C 0 1 N N N -14.998 -17.907 -18.453 -4.732 0.263 0.565 C14 JMN 6 JMN C15 C6 C 0 1 Y N N -16.029 -22.505 -25.200 4.113 0.961 0.432 C15 JMN 7 JMN C16 C7 C 0 1 N N N -17.725 -21.484 -26.871 5.463 -0.518 -1.069 C16 JMN 8 JMN C17 C8 C 0 1 N N N -14.084 -16.768 -18.462 -5.353 1.288 -0.290 C17 JMN 9 JMN C18 C9 C 0 1 N N N -15.805 -23.755 -26.066 5.389 1.660 0.825 C18 JMN 10 JMN C19 C10 C 0 1 N N N -13.326 -15.832 -18.451 -5.848 2.106 -0.972 C19 JMN 11 JMN C4 C11 C 0 1 N N N -16.728 -16.978 -21.572 -1.181 0.662 -0.624 C4 JMN 12 JMN C5 C12 C 0 1 Y N N -16.301 -20.198 -23.569 1.771 -0.322 -0.289 C5 JMN 13 JMN C6 C13 C 0 1 N N N -14.568 -18.864 -20.788 -2.873 -1.282 0.698 C6 JMN 14 JMN O7 O2 O 0 1 N N N -13.943 -16.759 -21.855 -1.038 -2.856 0.685 O7 JMN 15 JMN C8 C14 C 0 1 N N N -16.838 -17.781 -20.246 -2.486 1.030 0.085 C8 JMN 16 JMN C9 C15 C 0 1 Y N N -17.006 -20.329 -24.771 2.980 -0.722 -0.839 C9 JMN 17 JMN C10 C16 C 0 1 Y N N -15.471 -21.261 -23.154 1.738 0.723 0.624 C10 JMN 18 JMN N11 N1 N 0 1 N N N -15.508 -18.278 -19.797 -3.419 -0.102 0.016 N11 JMN 19 JMN H1 H1 H 0 1 N N N -15.923 -17.264 -23.591 -0.328 -0.335 1.087 H1 JMN 20 JMN H2 H2 H 0 1 N N N -13.948 -18.598 -22.851 -1.790 -1.980 -1.029 H2 JMN 21 JMN H3 H3 H 0 1 N N N -14.686 -23.204 -23.662 2.885 2.175 1.692 H3 JMN 22 JMN H4 H4 H 0 1 N N N -15.857 -17.657 -17.813 -4.607 0.658 1.573 H4 JMN 23 JMN H5 H5 H 0 1 N N N -14.467 -18.774 -18.032 -5.370 -0.619 0.596 H5 JMN 24 JMN H6 H6 H 0 1 N N N -18.704 -21.941 -26.664 5.904 -1.292 -0.442 H6 JMN 25 JMN H7 H7 H 0 1 N N N -17.870 -20.456 -27.234 5.296 -0.913 -2.071 H7 JMN 26 JMN H8 H8 H 0 1 N N N -17.200 -22.073 -27.638 6.139 0.335 -1.123 H8 JMN 27 JMN H9 H9 H 0 1 N N N -14.966 -23.579 -26.755 5.568 2.497 0.150 H9 JMN 28 JMN H10 H10 H 0 1 N N N -15.573 -24.613 -25.418 5.301 2.030 1.847 H10 JMN 29 JMN H11 H11 H 0 1 N N N -16.716 -23.968 -26.645 6.221 0.959 0.763 H11 JMN 30 JMN H12 H12 H 0 1 N N N -12.659 -15.008 -18.441 -6.291 2.837 -1.581 H12 JMN 31 JMN H13 H13 H 0 1 N N N -16.188 -16.038 -21.385 -0.483 1.496 -0.559 H13 JMN 32 JMN H14 H14 H 0 1 N N N -17.738 -16.752 -21.946 -1.386 0.439 -1.671 H14 JMN 33 JMN H15 H15 H 0 1 N N N -14.889 -19.890 -21.020 -3.599 -2.094 0.657 H15 JMN 34 JMN H16 H16 H 0 1 N N N -13.559 -18.885 -20.352 -2.663 -1.035 1.739 H16 JMN 35 JMN H17 H17 H 0 1 N N N -13.060 -16.871 -21.522 -1.625 -3.623 0.697 H17 JMN 36 JMN H18 H18 H 0 1 N N N -17.257 -17.128 -19.466 -2.278 1.266 1.129 H18 JMN 37 JMN H19 H19 H 0 1 N N N -17.506 -18.640 -20.403 -2.931 1.898 -0.402 H19 JMN 38 JMN H20 H20 H 0 1 N N N -17.662 -19.529 -25.080 3.008 -1.535 -1.549 H20 JMN 39 JMN H21 H21 H 0 1 N N N -14.944 -21.203 -22.213 0.798 1.036 1.054 H21 JMN 40 # # 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 JMN C16 C12 SING N N 1 JMN C18 C15 SING N N 2 JMN C12 C15 DOUB Y N 3 JMN C12 C9 SING Y N 4 JMN C15 C13 SING Y N 5 JMN C9 C5 DOUB Y N 6 JMN C13 C10 DOUB Y N 7 JMN C5 C10 SING Y N 8 JMN C5 O2 SING N N 9 JMN O2 C1 SING N N 10 JMN C1 C3 SING N N 11 JMN C1 C4 SING N N 12 JMN C3 O7 SING N N 13 JMN C3 C6 SING N N 14 JMN C4 C8 SING N N 15 JMN C6 N11 SING N N 16 JMN C8 N11 SING N N 17 JMN N11 C14 SING N N 18 JMN C17 C14 SING N N 19 JMN C17 C19 TRIP N N 20 JMN C1 H1 SING N N 21 JMN C3 H2 SING N N 22 JMN C13 H3 SING N N 23 JMN C14 H4 SING N N 24 JMN C14 H5 SING N N 25 JMN C16 H6 SING N N 26 JMN C16 H7 SING N N 27 JMN C16 H8 SING N N 28 JMN C18 H9 SING N N 29 JMN C18 H10 SING N N 30 JMN C18 H11 SING N N 31 JMN C19 H12 SING N N 32 JMN C4 H13 SING N N 33 JMN C4 H14 SING N N 34 JMN C6 H15 SING N N 35 JMN C6 H16 SING N N 36 JMN O7 H17 SING N N 37 JMN C8 H18 SING N N 38 JMN C8 H19 SING N N 39 JMN C9 H20 SING N N 40 JMN C10 H21 SING N N 41 # # 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 JMN InChI InChI 1.03 "InChI=1S/C16H21NO2/c1-4-8-17-9-7-16(15(18)11-17)19-14-6-5-12(2)13(3)10-14/h1,5-6,10,15-16,18H,7-9,11H2,2-3H3/t15-,16-/m0/s1" JMN InChIKey InChI 1.03 DUHWBGRBPQCVNS-HOTGVXAUSA-N JMN SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(O[C@H]2CCN(CC#C)C[C@@H]2O)cc1C" JMN SMILES CACTVS 3.385 "Cc1ccc(O[CH]2CCN(CC#C)C[CH]2O)cc1C" JMN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C)O[C@H]2CCN(C[C@@H]2O)CC#C" JMN SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C)OC2CCN(CC2O)CC#C" # _pdbx_chem_comp_identifier.comp_id JMN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-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 JMN "Create component" 2019-03-12 EBI JMN "Initial release" 2020-04-01 RCSB ##