data_SE0
# 
_chem_comp.id                                    SE0 
_chem_comp.name                                  "(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{[(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H23 N3 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        445.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SE0 
_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        1CEG 
_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 
SE0 N      N      N 0 1 N N N 15.350 -9.694  36.146 5.451  -0.293 -1.813 N      SE0 1  
SE0 CA     CA     C 0 1 N N S 14.466 -9.342  37.266 5.497  -0.351 -0.346 CA     SE0 2  
SE0 C      C      C 0 1 N N N 13.649 -8.084  37.186 6.819  -0.927 0.093  C      SE0 3  
SE0 O      O      O 0 1 N N N 12.706 -7.919  37.977 7.480  -1.579 -0.680 O      SE0 4  
SE0 CB     CB     C 0 1 N N N 15.225 -9.314  38.582 4.359  -1.237 0.166  CB     SE0 5  
SE0 OG     OG     O 0 1 N N N 15.225 -10.593 39.098 3.085  -0.620 -0.155 OG     SE0 6  
SE0 OXT    OXT    O 0 1 N Y N 13.982 -7.190  36.256 7.261  -0.716 1.342  OXT    SE0 7  
SE0 S1     S1     S 0 1 N N N 18.102 -13.190 41.850 1.696  1.816  -0.128 S1     SE0 8  
SE0 C2     C2     C 0 1 N N N 18.415 -12.183 43.401 1.111  3.418  0.518  C2     SE0 9  
SE0 C3     C3     C 0 1 N N N 18.805 -10.707 43.085 -0.343 3.548  0.108  C3     SE0 10 
SE0 "C3'"  "C3'"  C 0 1 N N N 19.064 -9.843  44.128 -0.813 4.707  -0.342 "C3'"  SE0 11 
SE0 C4     C4     C 0 1 N N N 18.814 -10.193 41.605 -1.227 2.380  0.214  C4     SE0 12 
SE0 "C4'"  "C4'"  C 0 1 N N N 19.748 -9.063  41.096 -2.687 2.628  0.076  "C4'"  SE0 13 
SE0 O4A    O4A    O 0 1 N N N 19.231 -8.015  40.633 -3.106 3.765  0.014  O4A    SE0 14 
SE0 O4B    O4B    O 0 1 N N N 20.989 -9.249  41.101 -3.543 1.590  0.019  O4B    SE0 15 
SE0 N5     N5     N 0 1 N N N 17.928 -10.725 40.666 -0.863 1.174  0.413  N5     SE0 16 
SE0 C6     C6     C 0 1 N N R 17.161 -11.969 40.869 0.488  0.672  0.602  C6     SE0 17 
SE0 C7     C7     C 0 1 N N R 16.787 -12.511 39.467 0.618  -0.697 -0.070 C7     SE0 18 
SE0 C8     C8     C 0 1 N N N 16.316 -11.312 38.639 1.977  -1.276 0.228  C8     SE0 19 
SE0 O9     O9     O 0 1 N N N 17.089 -10.774 37.846 2.071  -2.330 0.812  O9     SE0 20 
SE0 N10    N10    N 0 1 N N N 17.933 -13.087 38.772 -0.418 -1.594 0.446  N10    SE0 21 
SE0 C11    C11    C 0 1 N N N 18.138 -14.395 38.730 -1.650 -1.587 -0.101 C11    SE0 22 
SE0 O12    O12    O 0 1 N N N 17.429 -15.202 39.349 -1.900 -0.836 -1.021 O12    SE0 23 
SE0 C13    C13    C 0 1 N N N 19.342 -14.859 37.945 -2.716 -2.510 0.430  C13    SE0 24 
SE0 C14    C14    C 0 1 N N R 20.526 -15.341 38.713 -4.010 -2.302 -0.360 C14    SE0 25 
SE0 C15    C15    C 0 1 N N N 21.526 -14.516 39.206 -5.137 -3.225 0.173  C15    SE0 26 
SE0 C16    C16    C 0 1 N N N 22.124 -15.313 40.271 -6.471 -2.622 -0.301 C16    SE0 27 
SE0 C17    C17    C 0 1 N N N 21.852 -16.573 40.281 -6.468 -1.108 -0.007 C17    SE0 28 
SE0 S19    S19    S 0 1 N N N 20.697 -16.912 39.115 -4.701 -0.630 -0.055 S19    SE0 29 
SE0 HN     HN     H 0 1 N N N 14.811 -9.774  35.308 6.152  0.337  -2.172 HN     SE0 30 
SE0 HNA    HNA    H 0 1 N N N 16.042 -8.981  36.031 5.552  -1.213 -2.215 HNA    SE0 31 
SE0 HA     HA     H 0 1 N N N 13.730 -10.157 37.199 5.386  0.654  0.061  HA     SE0 32 
SE0 HXT    HXT    H 0 1 N Y N 13.396 -6.444  36.308 8.114  -1.106 1.578  HXT    SE0 33 
SE0 HB     HB     H 0 1 N N N 16.258 -8.976  38.413 4.419  -2.216 -0.310 HB     SE0 34 
SE0 HBA    HBA    H 0 1 N N N 14.745 -8.618  39.286 4.446  -1.352 1.246  HBA    SE0 35 
SE0 H2     H2     H 0 1 N N N 17.496 -12.179 44.005 1.195  3.435  1.605  H2     SE0 36 
SE0 H2A    H2A    H 0 1 N N N 19.256 -12.645 43.938 1.696  4.230  0.086  H2A    SE0 37 
SE0 "H3'"  "H3'"  H 0 1 N N N 18.961 -10.438 45.024 -0.198 5.594  -0.295 "H3'"  SE0 38 
SE0 "H3'A" "H3'A" H 0 0 N N N 19.316 -8.795  44.063 -1.809 4.762  -0.755 "H3'A" SE0 39 
SE0 HO4B   HO4B   H 0 0 N N N 21.424 -8.498  40.715 -4.482 1.801  -0.071 HO4B   SE0 40 
SE0 H6     H6     H 0 1 N N N 16.249 -11.768 41.450 0.689  0.568  1.668  H6     SE0 41 
SE0 H7     H7     H 0 1 N N N 16.024 -13.294 39.586 0.499  -0.586 -1.147 H7     SE0 42 
SE0 HN10   HN10   H 0 0 N N N 18.581 -12.478 38.315 -0.218 -2.194 1.182  HN10   SE0 43 
SE0 H13    H13    H 0 1 N N N 19.008 -15.697 37.316 -2.388 -3.544 0.324  H13    SE0 44 
SE0 H13A   H13A   H 0 0 N N N 19.695 -13.964 37.412 -2.895 -2.292 1.483  H13A   SE0 45 
SE0 H14    H14    H 0 1 N N N 20.186 -14.857 37.786 -3.843 -2.465 -1.425 H14    SE0 46 
SE0 H15    H15    H 0 1 N N N 22.262 -14.263 38.428 -5.018 -4.230 -0.231 H15    SE0 47 
SE0 H15A   H15A   H 0 0 N N N 21.145 -13.546 39.559 -5.109 -3.256 1.262  H15A   SE0 48 
SE0 H16    H16    H 0 1 N N N 23.215 -15.219 40.170 -6.586 -2.787 -1.372 H16    SE0 49 
SE0 H16A   H16A   H 0 0 N N N 21.699 -14.916 41.205 -7.296 -3.096 0.231  H16A   SE0 50 
SE0 H17    H17    H 0 1 N N N 22.766 -17.146 40.066 -7.027 -0.571 -0.774 H17    SE0 51 
SE0 H17A   H17A   H 0 0 N N N 21.463 -16.854 41.271 -6.890 -0.911 0.978  H17A   SE0 52 
# 
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 
SE0 N     CA     SING N N 1  
SE0 N     HN     SING N N 2  
SE0 N     HNA    SING N N 3  
SE0 C     CA     SING N N 4  
SE0 CA    CB     SING N N 5  
SE0 CA    HA     SING N N 6  
SE0 O     C      DOUB N N 7  
SE0 C     OXT    SING N N 8  
SE0 OXT   HXT    SING N N 9  
SE0 CB    OG     SING N N 10 
SE0 CB    HB     SING N N 11 
SE0 CB    HBA    SING N N 12 
SE0 C8    OG     SING N N 13 
SE0 C6    S1     SING N N 14 
SE0 S1    C2     SING N N 15 
SE0 C3    C2     SING N N 16 
SE0 C2    H2     SING N N 17 
SE0 C2    H2A    SING N N 18 
SE0 C4    C3     SING N N 19 
SE0 C3    "C3'"  DOUB N N 20 
SE0 "C3'" "H3'"  SING N N 21 
SE0 "C3'" "H3'A" SING N N 22 
SE0 N5    C4     DOUB N N 23 
SE0 "C4'" C4     SING N N 24 
SE0 O4A   "C4'"  DOUB N N 25 
SE0 "C4'" O4B    SING N N 26 
SE0 O4B   HO4B   SING N N 27 
SE0 N5    C6     SING N N 28 
SE0 C7    C6     SING N N 29 
SE0 C6    H6     SING N N 30 
SE0 C8    C7     SING N N 31 
SE0 N10   C7     SING N N 32 
SE0 C7    H7     SING N N 33 
SE0 O9    C8     DOUB N N 34 
SE0 C11   N10    SING N N 35 
SE0 N10   HN10   SING N N 36 
SE0 C13   C11    SING N N 37 
SE0 C11   O12    DOUB N N 38 
SE0 C13   C14    SING N N 39 
SE0 C13   H13    SING N N 40 
SE0 C13   H13A   SING N N 41 
SE0 C14   S19    SING N N 42 
SE0 C14   C15    SING N N 43 
SE0 C14   H14    SING N N 44 
SE0 C15   C16    SING N N 45 
SE0 C15   H15    SING N N 46 
SE0 C15   H15A   SING N N 47 
SE0 C16   C17    SING N N 48 
SE0 C16   H16    SING N N 49 
SE0 C16   H16A   SING N N 50 
SE0 S19   C17    SING N N 51 
SE0 C17   H17    SING N N 52 
SE0 C17   H17A   SING N N 53 
# 
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 
SE0 SMILES           ACDLabs              10.04 O=C(NC(C(=O)OCC(C(=O)O)N)C1N=C(C(=O)O)\C(=C)CS1)CC2SCCC2                                                                                                                                     
SE0 InChI            InChI                1.02b InChI=1/C17H23N3O7S2/c1-8-7-29-14(20-12(8)16(24)25)13(17(26)27-6-10(18)15(22)23)19-11(21)5-9-3-2-4-28-9/h9-10,13-14H,1-7,18H2,(H,19,21)(H,22,23)(H,24,25)/t9-,10+,13+,14-/m1/s1/f/h19,22,24H 
SE0 InChIKey         InChI                1.02b FCBSKCJFRDWCLK-RNIFUVSVDG                                                                                                                                                                    
SE0 SMILES_CANONICAL CACTVS               3.341 N[C@@H](COC(=O)[C@@H](NC(=O)C[C@H]1CCCS1)[C@H]2SCC(=C)C(=N2)C(O)=O)C(O)=O                                                                                                                    
SE0 SMILES           CACTVS               3.341 N[CH](COC(=O)[CH](NC(=O)C[CH]1CCCS1)[CH]2SCC(=C)C(=N2)C(O)=O)C(O)=O                                                                                                                          
SE0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)CC2CCCS2                                                                                                                         
SE0 SMILES           "OpenEye OEToolkits" 1.5.0 C=C1CSC(N=C1C(=O)O)C(C(=O)OCC(C(=O)O)N)NC(=O)CC2CCCS2                                                                                                                                        
# 
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 
SE0 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{[(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" 
SE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(1R)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-2-oxo-1-[2-(thiolan-2-yl)ethanoylamino]ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid"                 
# 
