data_CFU # _chem_comp.id CFU _chem_comp.name "(2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-05 _chem_comp.pdbx_modified_date 2014-09-12 _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 258.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CFU _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 4R3J _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 CFU O4A O4A O 0 1 N N N -28.317 38.699 -25.826 -3.746 1.478 -1.324 O4A CFU 1 CFU "C4'" "C4'" C 0 1 N N N -29.095 38.644 -24.860 -3.277 1.143 -0.255 "C4'" CFU 2 CFU O4B O4B O 0 1 N N N -28.777 39.031 -23.729 -3.780 1.647 0.889 O4B CFU 3 CFU C4 C4 C 0 1 N N N -30.344 38.183 -25.014 -2.160 0.181 -0.208 C4 CFU 4 CFU C3 C3 C 0 1 N N N -31.481 38.873 -25.639 -2.487 -1.088 -0.130 C3 CFU 5 CFU "C3'" "C3'" C 0 1 N N N -31.662 40.177 -25.490 -3.956 -1.418 -0.076 "C3'" CFU 6 CFU C2 C2 C 0 1 N N N -32.486 38.070 -26.433 -1.524 -2.239 -0.090 C2 CFU 7 CFU S1 S1 S 0 1 N N N -32.861 36.551 -25.605 0.104 -1.645 0.461 S1 CFU 8 CFU N5 N5 N 0 1 N N N -30.568 37.045 -24.527 -0.880 0.718 -0.257 N5 CFU 9 CFU C6 C6 C 0 1 N N R -31.253 35.961 -25.207 0.286 -0.131 -0.536 C6 CFU 10 CFU C7 C7 C 0 1 N N R -31.297 34.794 -24.202 1.571 0.601 -0.144 C7 CFU 11 CFU C8 C8 C 0 1 N N N -29.868 34.331 -23.888 1.513 0.971 1.316 C8 CFU 12 CFU O9 O9 O 0 1 N N N -29.158 34.981 -23.099 2.347 0.548 2.080 O9 CFU 13 CFU N10 N10 N 0 1 N N N -32.073 35.334 -23.065 2.723 -0.274 -0.380 N10 CFU 14 CFU C11 C11 C 0 1 N N N -33.164 34.773 -22.529 3.940 0.260 -0.600 C11 CFU 15 CFU O12 O12 O 0 1 N N N -33.561 33.729 -22.973 4.083 1.464 -0.601 O12 CFU 16 CFU C13 C13 C 0 1 N N N -33.878 35.485 -21.393 5.125 -0.640 -0.842 C13 CFU 17 CFU H1 H1 H 0 1 N N N -27.884 39.355 -23.744 -4.514 2.272 0.809 H1 CFU 18 CFU H3 H3 H 0 1 N N N -30.841 40.595 -24.889 -4.356 -1.461 -1.089 H3 CFU 19 CFU H4 H4 H 0 1 N N N -31.676 40.660 -26.478 -4.094 -2.384 0.410 H4 CFU 20 CFU H5 H5 H 0 1 N N N -33.409 38.657 -26.547 -1.889 -2.995 0.605 H5 CFU 21 CFU H6 H6 H 0 1 N N N -32.068 37.847 -27.426 -1.435 -2.674 -1.086 H6 CFU 22 CFU H7 H7 H 0 1 N N N -31.097 37.212 -23.695 -0.754 1.667 -0.102 H7 CFU 23 CFU H9 H9 H 0 1 N N N -30.751 35.664 -26.139 0.311 -0.385 -1.596 H9 CFU 24 CFU H10 H10 H 0 1 N N N -31.847 33.958 -24.658 1.673 1.505 -0.744 H10 CFU 25 CFU H11 H11 H 0 1 N N N -29.477 33.438 -24.353 0.725 1.615 1.678 H11 CFU 26 CFU H12 H12 H 0 1 N N N -31.755 36.192 -22.662 2.608 -1.237 -0.378 H12 CFU 27 CFU H13 H13 H 0 1 N N N -34.757 34.899 -21.087 4.804 -1.681 -0.803 H13 CFU 28 CFU H14 H14 H 0 1 N N N -33.193 35.591 -20.539 5.548 -0.426 -1.824 H14 CFU 29 CFU H15 H15 H 0 1 N N N -34.201 36.481 -21.730 5.879 -0.463 -0.075 H15 CFU 30 CFU H2 H2 H 0 1 N N N -32.619 40.358 -24.979 -4.481 -0.648 0.489 H2 CFU 31 # 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 CFU C2 C3 SING N N 1 CFU C2 S1 SING N N 2 CFU O4A "C4'" DOUB N N 3 CFU C3 "C3'" SING N N 4 CFU C3 C4 DOUB N N 5 CFU S1 C6 SING N N 6 CFU C6 N5 SING N N 7 CFU C6 C7 SING N N 8 CFU C4 "C4'" SING N N 9 CFU C4 N5 SING N N 10 CFU "C4'" O4B SING N N 11 CFU C7 C8 SING N N 12 CFU C7 N10 SING N N 13 CFU C8 O9 DOUB N N 14 CFU N10 C11 SING N N 15 CFU O12 C11 DOUB N N 16 CFU C11 C13 SING N N 17 CFU O4B H1 SING N N 18 CFU "C3'" H3 SING N N 19 CFU "C3'" H4 SING N N 20 CFU C2 H5 SING N N 21 CFU C2 H6 SING N N 22 CFU N5 H7 SING N N 23 CFU C6 H9 SING N N 24 CFU C7 H10 SING N N 25 CFU C8 H11 SING N N 26 CFU N10 H12 SING N N 27 CFU C13 H13 SING N N 28 CFU C13 H14 SING N N 29 CFU C13 H15 SING N N 30 CFU "C3'" H2 SING N N 31 # 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 CFU SMILES ACDLabs 12.01 "O=CC(NC(=O)C)C1SCC(=C(C(=O)O)N1)C" CFU InChI InChI 1.03 "InChI=1S/C10H14N2O4S/c1-5-4-17-9(12-8(5)10(15)16)7(3-13)11-6(2)14/h3,7,9,12H,4H2,1-2H3,(H,11,14)(H,15,16)/t7-,9-/m1/s1" CFU InChIKey InChI 1.03 POOBXVPMJBGTRO-VXNVDRBHSA-N CFU SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O" CFU SMILES CACTVS 3.385 "CC(=O)N[CH](C=O)[CH]1NC(=C(C)CS1)C(O)=O" CFU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)C)C(=O)O" CFU SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(NC(SC1)C(C=O)NC(=O)C)C(=O)O" # 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 CFU "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" CFU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[(1R)-1-acetamido-2-oxidanylidene-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CFU "Create component" 2014-09-05 RCSB CFU "Initial release" 2014-09-17 RCSB #