data_4RY # _chem_comp.id 4RY _chem_comp.name "N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 Cl N3 O2 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 365.878 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4RY _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 4ZSR _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 4RY C7 C1 C 0 1 N N N 22.266 54.701 89.713 -3.691 1.788 0.911 C7 4RY 1 4RY O2 O1 O 0 1 N N N 20.089 56.501 86.284 -4.035 -2.300 -0.917 O2 4RY 2 4RY C1 C2 C 0 1 N N N 20.116 55.324 87.128 -4.490 -1.449 0.166 C1 4RY 3 4RY C5 C3 C 0 1 N N N 21.655 57.189 88.779 -3.525 0.728 -1.590 C5 4RY 4 4RY C4 C4 C 0 1 N N S 22.127 56.532 87.486 -2.682 -0.333 -0.871 C4 4RY 5 4RY C3 C5 C 0 1 N N N 21.343 57.207 86.382 -2.921 -1.681 -1.582 C3 4RY 6 4RY C19 C6 C 0 1 Y N N 30.380 56.451 86.191 5.761 -1.457 0.317 C19 4RY 7 4RY C18 C7 C 0 1 Y N N 29.089 56.528 85.708 4.446 -1.875 0.318 C18 4RY 8 4RY C20 C8 C 0 1 Y N N 30.656 55.596 87.233 6.066 -0.123 0.117 C20 4RY 9 4RY C23 C9 C 0 1 Y N N 28.339 54.910 87.286 3.736 0.397 -0.084 C23 4RY 10 4RY C17 C10 C 0 1 Y N N 28.071 55.777 86.243 3.422 -0.948 0.117 C17 4RY 11 4RY C21 C11 C 0 1 Y N N 29.631 54.835 87.768 5.056 0.801 -0.088 C21 4RY 12 4RY C15 C12 C 0 1 N N N 26.699 55.895 85.693 2.011 -1.389 0.116 C15 4RY 13 4RY C12 C13 C 0 1 N N N 23.729 54.313 86.338 -0.903 -0.974 1.359 C12 4RY 14 4RY C11 C14 C 0 1 N N N 22.217 54.345 86.240 -2.309 -1.520 1.325 C11 4RY 15 4RY C24 C15 C 0 1 N N N 23.641 56.662 87.285 -1.224 0.064 -0.870 C24 4RY 16 4RY C13 C16 C 0 1 N N S 24.302 55.698 86.296 -0.374 -0.929 -0.080 C13 4RY 17 4RY C10 C17 C 0 1 N N R 21.598 55.118 87.398 -3.238 -0.600 0.530 C10 4RY 18 4RY N9 N1 N 0 1 N N N 21.888 54.258 88.548 -3.611 0.563 1.279 N9 4RY 19 4RY N8 N2 N 0 1 N N N 22.574 53.815 90.730 -4.067 2.733 1.837 N8 4RY 20 4RY N14 N3 N 0 1 N N N 25.719 55.586 86.600 1.024 -0.492 -0.079 N14 4RY 21 4RY O16 O2 O 0 1 N N N 26.530 56.216 84.517 1.740 -2.561 0.291 O16 4RY 22 4RY S6 S1 S 0 1 N N N 22.347 56.381 90.234 -3.332 2.310 -0.731 S6 4RY 23 4RY CL1 CL1 CL 0 0 N N N 30.018 53.766 89.071 5.449 2.474 -0.338 CL1 4RY 24 4RY H1 H1 H 0 1 N N N 19.566 55.498 88.064 -5.298 -0.800 -0.172 H1 4RY 25 4RY H2 H2 H 0 1 N N N 19.686 54.456 86.607 -4.812 -2.051 1.015 H2 4RY 26 4RY H3 H3 H 0 1 N N N 21.966 58.244 88.776 -3.184 0.828 -2.621 H3 4RY 27 4RY H4 H4 H 0 1 N N N 20.558 57.131 88.828 -4.574 0.432 -1.579 H4 4RY 28 4RY H5 H5 H 0 1 N N N 21.892 57.142 85.431 -2.036 -2.311 -1.495 H5 4RY 29 4RY H6 H6 H 0 1 N N N 21.166 58.264 86.632 -3.159 -1.512 -2.633 H6 4RY 30 4RY H7 H7 H 0 1 N N N 31.163 57.054 85.756 6.553 -2.173 0.477 H7 4RY 31 4RY H8 H8 H 0 1 N N N 28.874 57.197 84.888 4.209 -2.917 0.474 H8 4RY 32 4RY H9 H9 H 0 1 N N N 31.658 55.520 87.628 7.097 0.199 0.122 H9 4RY 33 4RY H10 H10 H 0 1 N N N 27.554 54.304 87.715 2.948 1.118 -0.245 H10 4RY 34 4RY H11 H11 H 0 1 N N N 24.018 53.833 87.285 -0.909 0.026 1.793 H11 4RY 35 4RY H12 H12 H 0 1 N N N 24.131 53.732 85.495 -0.269 -1.629 1.957 H12 4RY 36 4RY H13 H13 H 0 1 N N N 21.930 54.828 85.294 -2.299 -2.506 0.859 H13 4RY 37 4RY H14 H14 H 0 1 N N N 21.836 53.313 86.255 -2.683 -1.610 2.344 H14 4RY 38 4RY H15 H15 H 0 1 N N N 24.119 56.510 88.264 -0.865 0.102 -1.899 H15 4RY 39 4RY H16 H16 H 0 1 N N N 23.841 57.685 86.934 -1.125 1.053 -0.422 H16 4RY 40 4RY H17 H17 H 0 1 N N N 24.177 56.103 85.281 -0.450 -1.919 -0.530 H17 4RY 41 4RY H18 H18 H 0 1 N N N 22.507 52.830 90.572 -4.129 3.666 1.580 H18 4RY 42 4RY H19 H19 H 0 1 N N N 22.864 54.160 91.623 -4.269 2.466 2.748 H19 4RY 43 4RY H20 H20 H 0 1 N N N 25.990 55.270 87.509 1.240 0.443 -0.218 H20 4RY 44 # 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 4RY O16 C15 DOUB N N 1 4RY C15 C17 SING N N 2 4RY C15 N14 SING N N 3 4RY C18 C19 DOUB Y N 4 4RY C18 C17 SING Y N 5 4RY C19 C20 SING Y N 6 4RY C11 C12 SING N N 7 4RY C11 C10 SING N N 8 4RY C17 C23 DOUB Y N 9 4RY O2 C3 SING N N 10 4RY O2 C1 SING N N 11 4RY C13 C12 SING N N 12 4RY C13 N14 SING N N 13 4RY C13 C24 SING N N 14 4RY C3 C4 SING N N 15 4RY C1 C10 SING N N 16 4RY C20 C21 DOUB Y N 17 4RY C24 C4 SING N N 18 4RY C23 C21 SING Y N 19 4RY C10 C4 SING N N 20 4RY C10 N9 SING N N 21 4RY C4 C5 SING N N 22 4RY C21 CL1 SING N N 23 4RY N9 C7 DOUB N N 24 4RY C5 S6 SING N N 25 4RY C7 S6 SING N N 26 4RY C7 N8 SING N N 27 4RY C1 H1 SING N N 28 4RY C1 H2 SING N N 29 4RY C5 H3 SING N N 30 4RY C5 H4 SING N N 31 4RY C3 H5 SING N N 32 4RY C3 H6 SING N N 33 4RY C19 H7 SING N N 34 4RY C18 H8 SING N N 35 4RY C20 H9 SING N N 36 4RY C23 H10 SING N N 37 4RY C12 H11 SING N N 38 4RY C12 H12 SING N N 39 4RY C11 H13 SING N N 40 4RY C11 H14 SING N N 41 4RY C24 H15 SING N N 42 4RY C24 H16 SING N N 43 4RY C13 H17 SING N N 44 4RY N8 H18 SING N N 45 4RY N8 H19 SING N N 46 4RY N14 H20 SING N N 47 # 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 4RY SMILES ACDLabs 12.01 "C=4(SCC21COCC1(CCC(C2)NC(c3cccc(c3)Cl)=O)N=4)N" 4RY InChI InChI 1.03 "InChI=1S/C17H20ClN3O2S/c18-12-3-1-2-11(6-12)14(22)20-13-4-5-17-9-23-8-16(17,7-13)10-24-15(19)21-17/h1-3,6,13H,4-5,7-10H2,(H2,19,21)(H,20,22)/t13-,16-,17-/m0/s1" 4RY InChIKey InChI 1.03 XDMHBNONUZHFDP-JQFCIGGWSA-N 4RY SMILES_CANONICAL CACTVS 3.385 "NC1=N[C@]23CC[C@@H](C[C@]2(COC3)CS1)NC(=O)c4cccc(Cl)c4" 4RY SMILES CACTVS 3.385 "NC1=N[C]23CC[CH](C[C]2(COC3)CS1)NC(=O)c4cccc(Cl)c4" 4RY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@]34COC[C@@]3(C2)CSC(=N4)N" 4RY SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)C(=O)NC2CCC34COCC3(C2)CSC(=N4)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 4RY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4RY "Create component" 2015-05-15 RCSB 4RY "Initial release" 2015-06-10 RCSB #