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 #