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 
# 
