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 
# 
