data_CEM
# 
_chem_comp.id                                    CEM 
_chem_comp.name                                  "N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENYL)AMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        201.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CEM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
CEM O1   O1   O 0 1 N N N 4.372 -4.568  -13.953 0.032  -1.295 -1.594 O1   CEM 1  
CEM C2   C2   C 0 1 N N S 4.090 -5.691  -13.548 0.196  0.121  -1.674 C2   CEM 2  
CEM C3   C3   C 0 1 N N R 4.815 -6.858  -14.273 0.937  0.619  -0.432 C3   CEM 3  
CEM N4   N4   N 0 1 N N N 4.416 -8.143  -13.777 0.164  0.284  0.765  N4   CEM 4  
CEM C5   C5   C 0 1 N N N 5.444 -8.489  -12.773 0.237  1.080  1.869  C5   CEM 5  
CEM C6   C6   C 0 1 N N N 5.637 -9.664  -12.243 -0.477 0.769  2.977  C6   CEM 6  
CEM C7   C7   C 0 1 N N N 4.826 -10.863 -12.460 -1.293 -0.370 2.988  C7   CEM 7  
CEM O8   O8   O 0 1 N N N 5.201 -11.920 -11.979 -1.935 -0.648 3.982  O8   CEM 8  
CEM C9   C9   C 0 1 N N N 2.996 -5.946  -12.556 -1.177 0.790  -1.750 C9   CEM 9  
CEM C10  C10  C 0 1 N N N 3.450 -5.850  -11.114 -1.908 0.299  -2.973 C10  CEM 10 
CEM O11  O11  O 0 1 N N N 4.811 -6.229  -10.928 -2.966 -0.271 -2.857 O11  CEM 11 
CEM C12  C12  C 0 1 N N N 4.830 -6.557  -15.767 2.291  -0.039 -0.357 C12  CEM 12 
CEM O13  O13  O 0 1 N N N 5.049 -5.317  -15.951 3.245  0.479  -0.887 O13  CEM 13 
CEM O14  O14  O 0 1 N N N 4.563 -7.348  -16.661 2.436  -1.201 0.297  O14  CEM 14 
CEM HO1  HO1  H 0 1 N N N 3.928 -3.854  -13.509 -0.480 -1.473 -0.794 HO1  CEM 15 
CEM H2   H2   H 0 1 N N N 4.357 -5.643  -12.466 0.771  0.371  -2.565 H2   CEM 16 
CEM H3   H3   H 0 1 N N N 5.899 -6.935  -14.025 1.062  1.700  -0.493 H3   CEM 17 
CEM HN4  HN4  H 0 1 N N N 4.289 -8.848  -14.503 -0.400 -0.504 0.773  HN4  CEM 18 
CEM H5   H5   H 0 1 N N N 6.170 -7.768  -12.360 0.866  1.958  1.860  H5   CEM 19 
CEM H6   H6   H 0 1 N N N 6.521 -9.642  -11.584 -0.419 1.400  3.852  H6   CEM 20 
CEM H7   H7   H 0 1 N N N 3.880 -10.976 -13.016 -1.352 -1.001 2.114  H7   CEM 21 
CEM H91  1H9  H 0 1 N N N 2.129 -5.269  -12.742 -1.753 0.540  -0.859 H91  CEM 22 
CEM H92  2H9  H 0 1 N N N 2.508 -6.929  -12.751 -1.052 1.871  -1.811 H92  CEM 23 
CEM H10  H10  H 0 1 N N N 2.832 -5.526  -10.259 -1.486 0.458  -3.955 H10  CEM 24 
CEM HO14 4HO1 H 0 0 N N N 4.572 -7.160  -17.592 3.304  -1.624 0.345  HO14 CEM 25 
# 
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 
CEM O1  C2   SING N N 1  
CEM O1  HO1  SING N N 2  
CEM C2  C3   SING N N 3  
CEM C2  C9   SING N N 4  
CEM C2  H2   SING N N 5  
CEM C3  N4   SING N N 6  
CEM C3  C12  SING N N 7  
CEM C3  H3   SING N N 8  
CEM N4  C5   SING N N 9  
CEM N4  HN4  SING N N 10 
CEM C5  C6   DOUB N Z 11 
CEM C5  H5   SING N N 12 
CEM C6  C7   SING N N 13 
CEM C6  H6   SING N N 14 
CEM C7  O8   DOUB N N 15 
CEM C7  H7   SING N N 16 
CEM C9  C10  SING N N 17 
CEM C9  H91  SING N N 18 
CEM C9  H92  SING N N 19 
CEM C10 O11  DOUB N N 20 
CEM C10 H10  SING N N 21 
CEM C12 O13  DOUB N N 22 
CEM C12 O14  SING N N 23 
CEM O14 HO14 SING N N 24 
# 
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 
CEM SMILES           ACDLabs              10.04 "O=CCC(O)C(N\C=C/C=O)C(=O)O"                                                                        
CEM SMILES_CANONICAL CACTVS               3.341 "O[C@@H](CC=O)[C@@H](N\C=C/C=O)C(O)=O"                                                              
CEM SMILES           CACTVS               3.341 "O[CH](CC=O)[CH](NC=CC=O)C(O)=O"                                                                    
CEM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C=O)C([C@H](C(=O)O)N\C=C/C=O)O"                                                                  
CEM SMILES           "OpenEye OEToolkits" 1.5.0 "C(C=O)C(C(C(=O)O)NC=CC=O)O"                                                                        
CEM InChI            InChI                1.03  "InChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h1,3-7,9,12H,2H2,(H,13,14)/b3-1-/t6-,7+/m0/s1" 
CEM InChIKey         InChI                1.03  DIQBZADGQQVQIO-WHFQOLMOSA-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 
CEM "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-hydroxy-5-oxo-N-[(1Z)-3-oxoprop-1-en-1-yl]-D-norvaline"      
CEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-hydroxy-5-oxo-2-[[(Z)-3-oxoprop-1-enyl]amino]pentanoic 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 
CEM "Create component"  1999-07-08 RCSB 
CEM "Modify descriptor" 2011-06-04 RCSB 
# 
