data_OWZ # _chem_comp.id OWZ _chem_comp.name "(2~{R},5~{S})-2-(2-chlorophenyl)-5-methyl-morpholine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-06 _chem_comp.pdbx_modified_date 2020-07-10 _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 211.688 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWZ _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 6YL8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OWZ C10 C1 C 0 1 Y N N -19.006 -9.091 13.988 3.267 0.110 0.110 C10 OWZ 1 OWZ C01 C2 C 0 1 N N N -22.272 -16.374 14.206 -4.711 0.067 0.103 C01 OWZ 2 OWZ C02 C3 C 0 1 N N S -21.291 -15.317 14.794 -3.253 -0.342 0.323 C02 OWZ 3 OWZ C04 C4 C 0 1 N N N -21.272 -13.113 15.727 -1.087 0.442 1.061 C04 OWZ 4 OWZ C05 C5 C 0 1 N N R -20.554 -12.603 14.477 -0.488 0.015 -0.282 C05 OWZ 5 OWZ C06 C6 C 0 1 Y N N -19.563 -11.380 14.564 0.939 -0.424 -0.080 C06 OWZ 6 OWZ C07 C7 C 0 1 Y N N -18.389 -11.459 15.322 1.232 -1.762 0.100 C07 OWZ 7 OWZ C08 C8 C 0 1 Y N N -17.527 -10.360 15.410 2.542 -2.166 0.279 C08 OWZ 8 OWZ C09 C9 C 0 1 Y N N -17.824 -9.176 14.740 3.559 -1.230 0.290 C09 OWZ 9 OWZ C11 C10 C 0 1 Y N N -19.871 -10.193 13.905 1.957 0.513 -0.075 C11 OWZ 10 OWZ C14 C11 C 0 1 N N N -20.379 -14.809 13.666 -2.633 -0.761 -1.013 C14 OWZ 11 OWZ N03 N1 N 0 1 N N N -22.063 -14.265 15.418 -2.501 0.795 0.872 N03 OWZ 12 OWZ O13 O1 O 0 1 N N N -19.646 -13.625 14.025 -1.251 -1.071 -0.815 O13 OWZ 13 OWZ CL1 CL1 CL 0 0 N N N -21.377 -10.072 12.957 1.590 2.195 -0.301 CL12 OWZ 14 OWZ H1 H1 H 0 1 N N N -19.251 -8.175 13.472 4.062 0.841 0.118 H1 OWZ 15 OWZ H2 H2 H 0 1 N N N -22.932 -16.747 15.004 -4.753 0.901 -0.597 H2 OWZ 16 OWZ H3 H3 H 0 1 N N N -22.879 -15.910 13.415 -5.268 -0.777 -0.304 H3 OWZ 17 OWZ H4 H4 H 0 1 N N N -21.698 -17.212 13.784 -5.151 0.369 1.054 H4 OWZ 18 OWZ H5 H5 H 0 1 N N N -20.665 -15.813 15.550 -3.211 -1.178 1.022 H5 OWZ 19 OWZ H6 H6 H 0 1 N N N -20.525 -13.381 16.489 -1.010 -0.381 1.772 H6 OWZ 20 OWZ H7 H7 H 0 1 N N N -21.926 -12.319 16.118 -0.543 1.305 1.444 H7 OWZ 21 OWZ H8 H8 H 0 1 N N N -21.301 -12.389 13.699 -0.516 0.855 -0.975 H8 OWZ 22 OWZ H9 H9 H 0 1 N N N -18.147 -12.374 15.842 0.437 -2.494 0.097 H9 OWZ 23 OWZ H10 H10 H 0 1 N N N -16.626 -10.431 16.001 2.770 -3.212 0.421 H10 OWZ 24 OWZ H11 H11 H 0 1 N N N -17.152 -8.332 14.798 4.581 -1.544 0.438 H11 OWZ 25 OWZ H12 H12 H 0 1 N N N -21.001 -14.583 12.787 -3.152 -1.640 -1.396 H12 OWZ 26 OWZ H13 H13 H 0 1 N N N -19.661 -15.602 13.412 -2.724 0.056 -1.728 H13 OWZ 27 OWZ H14 H14 H 0 1 N N N -22.796 -13.993 14.795 -2.595 1.609 0.282 H14 OWZ 28 # # 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 OWZ CL1 C11 SING N N 1 OWZ C14 O13 SING N N 2 OWZ C14 C02 SING N N 3 OWZ C11 C10 DOUB Y N 4 OWZ C11 C06 SING Y N 5 OWZ C10 C09 SING Y N 6 OWZ O13 C05 SING N N 7 OWZ C01 C02 SING N N 8 OWZ C05 C06 SING N N 9 OWZ C05 C04 SING N N 10 OWZ C06 C07 DOUB Y N 11 OWZ C09 C08 DOUB Y N 12 OWZ C02 N03 SING N N 13 OWZ C07 C08 SING Y N 14 OWZ N03 C04 SING N N 15 OWZ C10 H1 SING N N 16 OWZ C01 H2 SING N N 17 OWZ C01 H3 SING N N 18 OWZ C01 H4 SING N N 19 OWZ C02 H5 SING N N 20 OWZ C04 H6 SING N N 21 OWZ C04 H7 SING N N 22 OWZ C05 H8 SING N N 23 OWZ C07 H9 SING N N 24 OWZ C08 H10 SING N N 25 OWZ C09 H11 SING N N 26 OWZ C14 H12 SING N N 27 OWZ C14 H13 SING N N 28 OWZ N03 H14 SING N N 29 # # 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 OWZ InChI InChI 1.03 "InChI=1S/C11H14ClNO/c1-8-7-14-11(6-13-8)9-4-2-3-5-10(9)12/h2-5,8,11,13H,6-7H2,1H3/t8-,11-/m0/s1" OWZ InChIKey InChI 1.03 MCDIIVJZXXFTDP-KWQFWETISA-N OWZ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CO[C@@H](CN1)c2ccccc2Cl" OWZ SMILES CACTVS 3.385 "C[CH]1CO[CH](CN1)c2ccccc2Cl" OWZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CO[C@@H](CN1)c2ccccc2Cl" OWZ SMILES "OpenEye OEToolkits" 2.0.7 "CC1COC(CN1)c2ccccc2Cl" # _pdbx_chem_comp_identifier.comp_id OWZ _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 "(2~{R},5~{S})-2-(2-chlorophenyl)-5-methyl-morpholine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OWZ "Create component" 2020-04-06 PDBE OWZ "Initial release" 2020-07-15 RCSB ##