data_XK0
# 
_chem_comp.id                                    XK0 
_chem_comp.name                                  "(4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-11 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        236.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XK0 
_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        4BEK 
_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 
XK0 N13  N13  N 0 1 N N N -15.003 40.878 89.102 -3.228 2.267  -0.364 N13  XK0 1  
XK0 C8   C8   C 0 1 N N N -15.580 40.847 90.318 -2.710 1.001  -0.227 C8   XK0 2  
XK0 N3   N3   N 0 1 N N N -15.930 39.705 90.749 -1.570 0.877  0.342  N3   XK0 3  
XK0 S12  S12  S 0 1 N N N -15.820 42.299 91.165 -3.657 -0.350 -0.836 S12  XK0 4  
XK0 C9   C9   C 0 1 N N N -16.778 41.875 92.585 -2.798 -1.720 -0.017 C9   XK0 5  
XK0 C4   C4   C 0 1 N N N -16.458 40.449 93.022 -1.290 -1.517 -0.219 C4   XK0 6  
XK0 C1   C1   C 0 1 N N S -16.806 39.487 91.894 -0.833 -0.335 0.631  C1   XK0 7  
XK0 C5   C5   C 0 1 N N N -16.652 38.042 92.358 -1.020 -0.686 2.108  C5   XK0 8  
XK0 C2   C2   C 0 1 Y N N -18.242 39.702 91.510 0.631  -0.087 0.374  C2   XK0 9  
XK0 C7   C7   C 0 1 Y N N -19.249 39.407 92.434 1.157  1.180  0.545  C7   XK0 10 
XK0 C11  C11  C 0 1 Y N N -20.584 39.596 92.068 2.498  1.410  0.310  C11  XK0 11 
XK0 C14  C14  C 0 1 Y N N -20.919 40.078 90.801 3.319  0.368  -0.098 C14  XK0 12 
XK0 O15  O15  O 0 1 N N N -22.248 40.249 90.494 4.639  0.592  -0.329 O15  XK0 13 
XK0 C16  C16  C 0 1 N N N -22.704 41.058 89.376 5.423  -0.528 -0.747 C16  XK0 14 
XK0 C10  C10  C 0 1 Y N N -19.913 40.375 89.879 2.789  -0.903 -0.268 C10  XK0 15 
XK0 C6   C6   C 0 1 Y N N -18.579 40.182 90.240 1.447  -1.128 -0.027 C6   XK0 16 
XK0 H131 H131 H 0 0 N N N -14.871 40.030 88.590 -2.731 3.033  -0.035 H131 XK0 17 
XK0 H132 H132 H 0 0 N N N -14.707 41.750 88.711 -4.088 2.396  -0.794 H132 XK0 18 
XK0 H91C H91C H 0 0 N N N -16.541 42.569 93.405 -3.031 -1.718 1.048  H91C XK0 19 
XK0 H92C H92C H 0 0 N N N -17.847 41.949 92.339 -3.106 -2.667 -0.461 H92C XK0 20 
XK0 H41C H41C H 0 0 N N N -15.386 40.368 93.256 -0.756 -2.416 0.090  H41C XK0 21 
XK0 H42C H42C H 0 0 N N N -17.049 40.197 93.915 -1.087 -1.315 -1.271 H42C XK0 22 
XK0 H51C H51C H 0 0 N N N -17.308 37.862 93.223 -2.079 -0.841 2.314  H51C XK0 23 
XK0 H52C H52C H 0 0 N N N -16.930 37.362 91.539 -0.469 -1.598 2.337  H52C XK0 24 
XK0 H53C H53C H 0 0 N N N -15.606 37.859 92.647 -0.645 0.130  2.726  H53C XK0 25 
XK0 H7   H7   H 0 1 N N N -18.998 39.038 93.418 0.518  1.991  0.863  H7   XK0 26 
XK0 H6   H6   H 0 1 N N N -17.797 40.406 89.530 1.035  -2.118 -0.155 H6   XK0 27 
XK0 H11  H11  H 0 1 N N N -21.368 39.366 92.775 2.908  2.400  0.443  H11  XK0 28 
XK0 H10  H10  H 0 1 N N N -20.165 40.750 88.898 3.425  -1.715 -0.586 H10  XK0 29 
XK0 H161 H161 H 0 0 N N N -23.803 41.042 89.335 5.024  -0.922 -1.681 H161 XK0 30 
XK0 H162 H162 H 0 0 N N N -22.358 42.094 89.508 6.456  -0.213 -0.896 H162 XK0 31 
XK0 H163 H163 H 0 0 N N N -22.296 40.651 88.439 5.387  -1.302 0.019  H163 XK0 32 
# 
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 
XK0 N13 C8   SING N N 1  
XK0 C8  N3   DOUB N N 2  
XK0 C8  S12  SING N N 3  
XK0 N3  C1   SING N N 4  
XK0 S12 C9   SING N N 5  
XK0 C9  C4   SING N N 6  
XK0 C4  C1   SING N N 7  
XK0 C1  C5   SING N N 8  
XK0 C1  C2   SING N N 9  
XK0 C2  C7   SING Y N 10 
XK0 C2  C6   DOUB Y N 11 
XK0 C7  C11  DOUB Y N 12 
XK0 C11 C14  SING Y N 13 
XK0 C14 O15  SING N N 14 
XK0 C14 C10  DOUB Y N 15 
XK0 O15 C16  SING N N 16 
XK0 C10 C6   SING Y N 17 
XK0 N13 H131 SING N N 18 
XK0 N13 H132 SING N N 19 
XK0 C9  H91C SING N N 20 
XK0 C9  H92C SING N N 21 
XK0 C4  H41C SING N N 22 
XK0 C4  H42C SING N N 23 
XK0 C5  H51C SING N N 24 
XK0 C5  H52C SING N N 25 
XK0 C5  H53C SING N N 26 
XK0 C7  H7   SING N N 27 
XK0 C6  H6   SING N N 28 
XK0 C11 H11  SING N N 29 
XK0 C10 H10  SING N N 30 
XK0 C16 H161 SING N N 31 
XK0 C16 H162 SING N N 32 
XK0 C16 H163 SING N N 33 
# 
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 
XK0 SMILES           ACDLabs              12.01 "N1=C(SCCC1(c2ccc(OC)cc2)C)N"                                                                              
XK0 InChI            InChI                1.03  "InChI=1S/C12H16N2OS/c1-12(7-8-16-11(13)14-12)9-3-5-10(15-2)6-4-9/h3-6H,7-8H2,1-2H3,(H2,13,14)/t12-/m0/s1" 
XK0 InChIKey         InChI                1.03  VKHSIJFRPDEMHV-LBPRGKRZSA-N                                                                                
XK0 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)[C@]2(C)CCSC(=N2)N"                                                                           
XK0 SMILES           CACTVS               3.385 "COc1ccc(cc1)[C]2(C)CCSC(=N2)N"                                                                            
XK0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@]1(CCSC(=N1)N)c2ccc(cc2)OC"                                                                           
XK0 SMILES           "OpenEye OEToolkits" 1.9.2 "CC1(CCSC(=N1)N)c2ccc(cc2)OC"                                                                              
# 
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 
XK0 "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine" 
XK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XK0 "Create component"  2013-03-11 EBI  
XK0 "Initial release"   2013-06-19 RCSB 
XK0 "Modify descriptor" 2014-09-05 RCSB 
# 
