data_K1J # _chem_comp.id K1J _chem_comp.name "(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 213.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1J _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 5QJN _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 K1J N1 N1 N 0 1 Y N N -16.400 -13.541 -4.733 1.526 0.727 0.477 N1 K1J 1 K1J C4 C1 C 0 1 N N R -19.379 -15.643 -5.815 -1.262 -0.203 0.951 C4 K1J 2 K1J C5 C2 C 0 1 N N N -19.666 -16.770 -4.811 -0.813 -1.561 1.494 C5 K1J 3 K1J C6 C3 C 0 1 Y N N -17.458 -14.372 -4.702 0.741 -0.023 -0.269 C6 K1J 4 K1J C7 C4 C 0 1 Y N N -16.324 -12.857 -3.504 2.815 0.493 0.399 C7 K1J 5 K1J C8 C5 C 0 1 N N N -15.220 -11.904 -3.306 3.801 1.294 1.211 C8 K1J 6 K1J N N2 N 0 1 N N N -17.859 -15.260 -5.722 -0.638 0.032 -0.359 N K1J 7 K1J C C6 C 0 1 N N N -20.670 -17.277 -7.562 -3.212 -1.345 -0.118 C K1J 8 K1J O O1 O 0 1 N N N -18.942 -15.913 -8.370 -3.191 1.050 0.217 O K1J 9 K1J C1 C7 C 0 1 N N S -19.931 -15.930 -7.327 -2.785 -0.193 0.795 C1 K1J 10 K1J C2 C8 C 0 1 N N N -17.596 -16.173 -8.021 -2.603 1.311 -1.060 C2 K1J 11 K1J C3 C9 C 0 1 N N N -17.106 -15.130 -7.010 -1.079 1.316 -0.922 C3 K1J 12 K1J N2 N3 N 0 1 Y N N -17.224 -13.095 -2.579 3.215 -0.452 -0.401 N2 K1J 13 K1J S S1 S 0 1 Y N N -18.308 -14.249 -3.152 1.806 -1.087 -1.107 S K1J 14 K1J H1 H1 H 0 1 N N N -19.937 -14.763 -5.462 -0.961 0.583 1.644 H1 K1J 15 K1J H2 H2 H 0 1 N N N -19.263 -16.495 -3.825 0.255 -1.532 1.709 H2 K1J 16 K1J H3 H3 H 0 1 N N N -20.752 -16.923 -4.733 -1.361 -1.786 2.409 H3 K1J 17 K1J H4 H4 H 0 1 N N N -19.189 -17.699 -5.156 -1.013 -2.334 0.752 H4 K1J 18 K1J H5 H5 H 0 1 N N N -14.591 -11.878 -4.208 3.961 0.806 2.172 H5 K1J 19 K1J H6 H6 H 0 1 N N N -15.631 -10.901 -3.116 4.747 1.358 0.673 H6 K1J 20 K1J H7 H7 H 0 1 N N N -14.613 -12.220 -2.445 3.407 2.297 1.374 H7 K1J 21 K1J H8 H8 H 0 1 N N N -21.462 -17.398 -6.808 -2.743 -1.227 -1.094 H8 K1J 22 K1J H9 H9 H 0 1 N N N -21.117 -17.279 -8.567 -2.902 -2.292 0.323 H9 K1J 23 K1J H10 H10 H 0 1 N N N -19.954 -18.108 -7.477 -4.296 -1.335 -0.232 H10 K1J 24 K1J H11 H11 H 0 1 N N N -20.659 -15.132 -7.536 -3.252 -0.311 1.773 H11 K1J 25 K1J H12 H12 H 0 1 N N N -17.523 -17.176 -7.575 -2.902 0.535 -1.764 H12 K1J 26 K1J H13 H13 H 0 1 N N N -16.970 -16.127 -8.924 -2.939 2.282 -1.424 H13 K1J 27 K1J H14 H14 H 0 1 N N N -16.034 -15.284 -6.820 -0.776 2.128 -0.260 H14 K1J 28 K1J H15 H15 H 0 1 N N N -17.264 -14.123 -7.423 -0.625 1.458 -1.903 H15 K1J 29 # 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 K1J O C2 SING N N 1 K1J O C1 SING N N 2 K1J C2 C3 SING N N 3 K1J C C1 SING N N 4 K1J C1 C4 SING N N 5 K1J C3 N SING N N 6 K1J C4 N SING N N 7 K1J C4 C5 SING N N 8 K1J N C6 SING N N 9 K1J N1 C6 DOUB Y N 10 K1J N1 C7 SING Y N 11 K1J C6 S SING Y N 12 K1J C7 C8 SING N N 13 K1J C7 N2 DOUB Y N 14 K1J S N2 SING Y N 15 K1J C4 H1 SING N N 16 K1J C5 H2 SING N N 17 K1J C5 H3 SING N N 18 K1J C5 H4 SING N N 19 K1J C8 H5 SING N N 20 K1J C8 H6 SING N N 21 K1J C8 H7 SING N N 22 K1J C H8 SING N N 23 K1J C H9 SING N N 24 K1J C H10 SING N N 25 K1J C1 H11 SING N N 26 K1J C2 H12 SING N N 27 K1J C2 H13 SING N N 28 K1J C3 H14 SING N N 29 K1J C3 H15 SING N N 30 # 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 K1J SMILES ACDLabs 12.01 "n1c(snc1C)N2C(C)C(C)OCC2" K1J InChI InChI 1.03 "InChI=1S/C9H15N3OS/c1-6-7(2)13-5-4-12(6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1" K1J InChIKey InChI 1.03 ZYTILAVGDCNHRS-RQJHMYQMSA-N K1J SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1OCCN([C@@H]1C)c2snc(C)n2" K1J SMILES CACTVS 3.385 "C[CH]1OCCN([CH]1C)c2snc(C)n2" K1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc(sn1)N2CCO[C@H]([C@H]2C)C" K1J SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc(sn1)N2CCOC(C2C)C" # 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 K1J "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine" K1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{R})-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)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 K1J "Create component" 2018-10-25 RCSB K1J "Other modification" 2018-11-12 RCSB K1J "Initial release" 2018-12-19 RCSB #