data_LVV # _chem_comp.id LVV _chem_comp.name "4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2019-08-16 _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 239.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LVV _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 5QPT _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 LVV C4 C1 C 0 1 Y N N -15.225 -21.227 -23.789 1.926 -0.864 -0.282 C4 LVV 1 LVV C5 C2 C 0 1 Y N N -15.956 -20.345 -24.658 2.616 -1.043 0.903 C5 LVV 2 LVV C6 C3 C 0 1 Y N N -16.590 -20.822 -25.779 3.771 -0.324 1.145 C6 LVV 3 LVV C7 C4 C 0 1 N N N -14.537 -20.770 -22.528 0.666 -1.647 -0.547 C7 LVV 4 LVV C8 C5 C 0 1 N N N -13.327 -18.730 -21.722 -1.702 -1.720 -0.068 C8 LVV 5 LVV C10 C6 C 0 1 N N N -15.972 -17.420 -21.484 -1.573 1.306 0.013 C10 LVV 6 LVV N N1 N 0 1 N N N -14.566 -19.257 -22.346 -0.492 -0.896 -0.044 N LVV 7 LVV C C7 C 0 1 N N N -17.283 -22.647 -27.213 5.497 1.358 0.468 C LVV 8 LVV O O1 O 0 1 N N N -14.642 -17.370 -19.352 -3.754 0.366 -1.146 O LVV 9 LVV C1 C8 C 0 1 Y N N -16.527 -22.164 -26.083 4.237 0.574 0.204 C1 LVV 10 LVV C11 C9 C 0 1 N N N -15.833 -18.911 -21.593 -0.658 0.363 -0.775 C11 LVV 11 LVV C2 C10 C 0 1 Y N N -15.731 -23.047 -25.278 3.548 0.753 -0.982 C2 LVV 12 LVV C3 C11 C 0 1 Y N N -15.110 -22.555 -24.121 2.389 0.038 -1.222 C3 LVV 13 LVV C9 C12 C 0 1 N N N -13.430 -17.308 -21.689 -2.776 -1.094 0.828 C9 LVV 14 LVV O1 O2 O 0 1 N N N -14.771 -15.395 -20.868 -3.964 1.246 1.136 O1 LVV 15 LVV S S1 S 0 1 N N N -14.678 -16.763 -20.630 -3.214 0.538 0.158 S LVV 16 LVV H1 H1 H 0 1 N N N -16.007 -19.292 -24.426 2.251 -1.744 1.639 H1 LVV 17 LVV H2 H2 H 0 1 N N N -17.137 -20.147 -26.421 4.310 -0.464 2.071 H2 LVV 18 LVV H3 H3 H 0 1 N N N -15.039 -21.236 -21.667 0.557 -1.809 -1.619 H3 LVV 19 LVV H4 H4 H 0 1 N N N -13.488 -21.098 -22.563 0.723 -2.609 -0.038 H4 LVV 20 LVV H5 H5 H 0 1 N N N -13.226 -19.122 -20.699 -2.076 -1.786 -1.089 H5 LVV 21 LVV H6 H6 H 0 1 N N N -12.451 -19.029 -22.317 -1.465 -2.720 0.296 H6 LVV 22 LVV H7 H7 H 0 1 N N N -15.996 -16.985 -22.494 -1.158 1.473 1.007 H7 LVV 23 LVV H8 H8 H 0 1 N N N -16.909 -17.182 -20.959 -1.659 2.258 -0.512 H8 LVV 24 LVV H10 H10 H 0 1 N N N -16.662 -22.595 -28.119 6.356 0.801 0.096 H10 LVV 25 LVV H11 H11 H 0 1 N N N -17.584 -23.690 -27.034 5.439 2.320 -0.040 H11 LVV 26 LVV H12 H12 H 0 1 N N N -18.180 -22.025 -27.347 5.605 1.520 1.541 H12 LVV 27 LVV H13 H13 H 0 1 N N N -16.701 -19.320 -22.132 -1.100 0.160 -1.750 H13 LVV 28 LVV H14 H14 H 0 1 N N N -15.789 -19.348 -20.584 0.316 0.833 -0.911 H14 LVV 29 LVV H15 H15 H 0 1 N N N -15.611 -24.082 -25.561 3.912 1.454 -1.717 H15 LVV 30 LVV H16 H16 H 0 1 N N N -14.540 -23.221 -23.490 1.851 0.178 -2.147 H16 LVV 31 LVV H17 H17 H 0 1 N N N -12.471 -16.892 -21.348 -3.660 -1.733 0.841 H17 LVV 32 LVV H18 H18 H 0 1 N N N -13.646 -16.946 -22.705 -2.389 -0.982 1.840 H18 LVV 33 # # 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 LVV C C1 SING N N 1 LVV C1 C6 DOUB Y N 2 LVV C1 C2 SING Y N 3 LVV C6 C5 SING Y N 4 LVV C2 C3 DOUB Y N 5 LVV C5 C4 DOUB Y N 6 LVV C3 C4 SING Y N 7 LVV C4 C7 SING N N 8 LVV C7 N SING N N 9 LVV N C8 SING N N 10 LVV N C11 SING N N 11 LVV C8 C9 SING N N 12 LVV C9 S SING N N 13 LVV C11 C10 SING N N 14 LVV C10 S SING N N 15 LVV O1 S DOUB N N 16 LVV S O DOUB N N 17 LVV C5 H1 SING N N 18 LVV C6 H2 SING N N 19 LVV C7 H3 SING N N 20 LVV C7 H4 SING N N 21 LVV C8 H5 SING N N 22 LVV C8 H6 SING N N 23 LVV C10 H7 SING N N 24 LVV C10 H8 SING N N 25 LVV C H10 SING N N 26 LVV C H11 SING N N 27 LVV C H12 SING N N 28 LVV C11 H13 SING N N 29 LVV C11 H14 SING N N 30 LVV C2 H15 SING N N 31 LVV C3 H16 SING N N 32 LVV C9 H17 SING N N 33 LVV C9 H18 SING N N 34 # # 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 LVV InChI InChI 1.03 "InChI=1S/C12H17NO2S/c1-11-2-4-12(5-3-11)10-13-6-8-16(14,15)9-7-13/h2-5H,6-10H2,1H3" LVV InChIKey InChI 1.03 PBEMXBVPRZGFNM-UHFFFAOYSA-N LVV SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(CN2CC[S](=O)(=O)CC2)cc1" LVV SMILES CACTVS 3.385 "Cc1ccc(CN2CC[S](=O)(=O)CC2)cc1" LVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)CN2CCS(=O)(=O)CC2" LVV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)CN2CCS(=O)(=O)CC2" # _pdbx_chem_comp_identifier.comp_id LVV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LVV "Create component" 2019-03-15 RCSB LVV "Initial release" 2019-08-21 RCSB ##