data_4RW
# 
_chem_comp.id                                    4RW 
_chem_comp.name                                  "(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-05-15 
_chem_comp.pdbx_modified_date                    2015-06-05 
_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                        170.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4RW 
_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        4ZSM 
_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 
4RW C7  C1  C 0 1 N N S 14.360 -2.738 -1.030 0.650  -1.064 0.646  C7  4RW 1  
4RW C6  C2  C 0 1 N N N 14.696 -2.675 1.891  -1.405 0.845  -0.075 C6  4RW 2  
4RW C1  C3  C 0 1 N N N 16.044 -1.159 -1.925 2.371  -0.559 -1.093 C1  4RW 3  
4RW C5  C4  C 0 1 N N N 12.993 -2.884 -0.392 -0.757 -1.628 0.883  C5  4RW 4  
4RW C4  C5  C 0 1 N N N 16.743 -3.366 -0.956 2.086  0.970  0.861  C4  4RW 5  
4RW C3  C6  C 0 1 N N N 14.710 -1.273 -1.235 0.976  -1.138 -0.847 C3  4RW 6  
4RW C2  C7  C 0 1 N N N 17.106 -1.899 -1.121 2.405  0.900  -0.634 C2  4RW 7  
4RW C8  C8  C 0 1 N N R 15.417 -3.522 -0.249 0.696  0.385  1.114  C8  4RW 8  
4RW N9  N1  N 0 1 N N N 14.867 -2.296 3.196  -2.242 1.825  -0.556 N9  4RW 9  
4RW N10 N2  N 0 1 N N N 15.668 -3.118 1.156  -0.324 1.209  0.506  N10 4RW 10 
4RW S11 S1  S 0 1 N N N 13.012 -2.489 1.383  -1.883 -0.833 -0.295 S11 4RW 11 
4RW H1  H1  H 0 1 N N N 14.299 -3.195 -2.029 1.376  -1.651 1.208  H1  4RW 12 
4RW H2  H2  H 0 1 N N N 15.974 -1.600 -2.930 3.107  -1.135 -0.531 H2  4RW 13 
4RW H3  H3  H 0 1 N N N 16.322 -0.098 -2.008 2.604  -0.611 -2.157 H3  4RW 14 
4RW H4  H4  H 0 1 N N N 12.292 -2.204 -0.898 -0.755 -2.705 0.721  H4  4RW 15 
4RW H5  H5  H 0 1 N N N 12.653 -3.922 -0.519 -1.076 -1.408 1.902  H5  4RW 16 
4RW H6  H6  H 0 1 N N N 16.678 -3.834 -1.949 2.828  0.399  1.419  H6  4RW 17 
4RW H7  H7  H 0 1 N N N 17.526 -3.866 -0.366 2.107  2.010  1.188  H7  4RW 18 
4RW H8  H8  H 0 1 N N N 14.760 -0.769 -0.258 0.951  -2.177 -1.174 H8  4RW 19 
4RW H9  H9  H 0 1 N N N 13.936 -0.796 -1.855 0.240  -0.562 -1.409 H9  4RW 20 
4RW H10 H10 H 0 1 N N N 18.070 -1.824 -1.645 3.398  1.314  -0.813 H10 4RW 21 
4RW H11 H11 H 0 1 N N N 17.192 -1.436 -0.127 1.665  1.474  -1.191 H11 4RW 22 
4RW H12 H12 H 0 1 N N N 15.137 -4.586 -0.267 0.520  0.395  2.190  H12 4RW 23 
4RW H13 H13 H 0 1 N N N 15.771 -2.355 3.620  -2.006 2.760  -0.450 H13 4RW 24 
4RW H14 H14 H 0 1 N N N 14.088 -1.960 3.725  -3.069 1.581  -1.002 H14 4RW 25 
# 
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 
4RW C1  C3  SING N N 1  
4RW C1  C2  SING N N 2  
4RW C3  C7  SING N N 3  
4RW C2  C4  SING N N 4  
4RW C7  C5  SING N N 5  
4RW C7  C8  SING N N 6  
4RW C4  C8  SING N N 7  
4RW C5  S11 SING N N 8  
4RW C8  N10 SING N N 9  
4RW N10 C6  DOUB N N 10 
4RW S11 C6  SING N N 11 
4RW C6  N9  SING N N 12 
4RW C7  H1  SING N N 13 
4RW C1  H2  SING N N 14 
4RW C1  H3  SING N N 15 
4RW C5  H4  SING N N 16 
4RW C5  H5  SING N N 17 
4RW C4  H6  SING N N 18 
4RW C4  H7  SING N N 19 
4RW C3  H8  SING N N 20 
4RW C3  H9  SING N N 21 
4RW C2  H10 SING N N 22 
4RW C2  H11 SING N N 23 
4RW C8  H12 SING N N 24 
4RW N9  H13 SING N N 25 
4RW N9  H14 SING N N 26 
# 
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 
4RW SMILES           ACDLabs              12.01 "C12CSC(N)=NC1CCCC2"                                                                
4RW InChI            InChI                1.03  "InChI=1S/C8H14N2S/c9-8-10-7-4-2-1-3-6(7)5-11-8/h6-7H,1-5H2,(H2,9,10)/t6-,7-/m1/s1" 
4RW InChIKey         InChI                1.03  SZAFVQHJBWFBIQ-RNFRBKRXSA-N                                                         
4RW SMILES_CANONICAL CACTVS               3.385 "NC1=N[C@@H]2CCCC[C@@H]2CS1"                                                        
4RW SMILES           CACTVS               3.385 "NC1=N[CH]2CCCC[CH]2CS1"                                                            
4RW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CC[C@@H]2[C@H](C1)CSC(=N2)N"                                                     
4RW SMILES           "OpenEye OEToolkits" 1.9.2 "C1CCC2C(C1)CSC(=N2)N"                                                              
# 
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 
4RW "SYSTEMATIC NAME" ACDLabs              12.01 "(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine" 
4RW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-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 
4RW "Create component" 2015-05-15 RCSB 
4RW "Initial release"  2015-06-10 RCSB 
# 
