data_C4L
# 
_chem_comp.id                                    C4L 
_chem_comp.name                                  N-butanoyl-L-homoserine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-08 
_chem_comp.pdbx_modified_date                    2013-01-11 
_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                        189.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C4L 
_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        4G9E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
C4L O1  O1  O 0 1 N N N -11.448 5.901  21.923 0.553  -2.273 0.869  O1  C4L 1  
C4L C4  C4  C 0 1 N N N -11.364 4.743  22.398 1.340  -1.727 0.132  C4  C4L 2  
C4L O2  O2  O 0 1 N N N -10.279 4.205  22.713 2.386  -2.411 -0.358 O2  C4L 3  
C4L C3  C3  C 0 1 N N S -12.624 3.930  22.583 1.143  -0.281 -0.243 C3  C4L 4  
C4L C2  C2  C 0 1 N N N -13.853 4.832  22.754 2.356  0.533  0.213  C2  C4L 5  
C4L C1  C1  C 0 1 N N N -15.152 4.098  22.462 2.214  1.976  -0.276 C1  C4L 6  
C4L O3  O3  O 0 1 N N N -15.272 3.851  21.052 3.347  2.737  0.149  O3  C4L 7  
C4L N1  N1  N 0 1 N N N -12.550 3.044  23.750 -0.063 0.233  0.410  N1  C4L 8  
C4L C5  C5  C 0 1 N N N -12.374 1.724  23.639 -1.269 0.054  -0.165 C5  C4L 9  
C4L O4  O4  O 0 1 N N N -12.277 1.144  22.565 -1.355 -0.532 -1.223 O4  C4L 10 
C4L C6  C6  C 0 1 N N N -12.315 0.935  24.927 -2.510 0.583  0.507  C6  C4L 11 
C4L C7  C7  C 0 1 N N N -13.230 -0.280 24.817 -3.734 0.248  -0.348 C7  C4L 12 
C4L C8  C8  C 0 1 N N N -14.698 0.104  24.680 -4.994 0.785  0.334  C8  C4L 13 
C4L H1  H1  H 0 1 N N N -9.564  4.805  22.535 2.468  -3.337 -0.092 H1  C4L 14 
C4L H2  H2  H 0 1 N N N -12.775 3.318  21.682 1.035  -0.197 -1.324 H2  C4L 15 
C4L H3  H3  H 0 1 N N N -13.765 5.684  22.064 2.413  0.522  1.301  H3  C4L 16 
C4L H4  H4  H 0 1 N N N -13.880 5.201  23.790 3.264  0.096  -0.203 H4  C4L 17 
C4L H5  H5  H 0 1 N N N -16.001 4.712  22.797 2.157  1.987  -1.365 H5  C4L 18 
C4L H6  H6  H 0 1 N N N -15.158 3.139  23.001 1.306  2.413  0.140  H6  C4L 19 
C4L H7  H7  H 0 1 N N N -16.086 3.392  20.879 3.324  3.663  -0.126 H7  C4L 20 
C4L H8  H8  H 0 1 N N N -12.634 3.443  24.663 0.005  0.702  1.257  H8  C4L 21 
C4L H9  H9  H 0 1 N N N -11.282 0.602  25.107 -2.616 0.122  1.489  H9  C4L 22 
C4L H10 H10 H 0 1 N N N -12.646 1.570  25.762 -2.430 1.664  0.619  H10 C4L 23 
C4L H11 H11 H 0 1 N N N -13.109 -0.895 25.721 -3.628 0.709  -1.330 H11 C4L 24 
C4L H12 H12 H 0 1 N N N -12.935 -0.865 23.933 -3.815 -0.833 -0.461 H12 C4L 25 
C4L H13 H13 H 0 1 N N N -15.310 -0.807 24.605 -5.866 0.547  -0.275 H13 C4L 26 
C4L H14 H14 H 0 1 N N N -15.009 0.683  25.562 -5.100 0.324  1.316  H14 C4L 27 
C4L H15 H15 H 0 1 N N N -14.835 0.713  23.774 -4.914 1.866  0.447  H15 C4L 28 
# 
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 
C4L O3 C1  SING N N 1  
C4L O1 C4  DOUB N N 2  
C4L C4 C3  SING N N 3  
C4L C4 O2  SING N N 4  
C4L C1 C2  SING N N 5  
C4L O4 C5  DOUB N N 6  
C4L C3 C2  SING N N 7  
C4L C3 N1  SING N N 8  
C4L C5 N1  SING N N 9  
C4L C5 C6  SING N N 10 
C4L C8 C7  SING N N 11 
C4L C7 C6  SING N N 12 
C4L O2 H1  SING N N 13 
C4L C3 H2  SING N N 14 
C4L C2 H3  SING N N 15 
C4L C2 H4  SING N N 16 
C4L C1 H5  SING N N 17 
C4L C1 H6  SING N N 18 
C4L O3 H7  SING N N 19 
C4L N1 H8  SING N N 20 
C4L C6 H9  SING N N 21 
C4L C6 H10 SING N N 22 
C4L C7 H11 SING N N 23 
C4L C7 H12 SING N N 24 
C4L C8 H13 SING N N 25 
C4L C8 H14 SING N N 26 
C4L C8 H15 SING N N 27 
# 
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 
C4L SMILES           ACDLabs              12.01 "O=C(NC(C(=O)O)CCO)CCC"                                                                         
C4L InChI            InChI                1.03  "InChI=1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1" 
C4L InChIKey         InChI                1.03  FWULQXYJOANGSS-LURJTMIESA-N                                                                     
C4L SMILES_CANONICAL CACTVS               3.370 "CCCC(=O)N[C@@H](CCO)C(O)=O"                                                                    
C4L SMILES           CACTVS               3.370 "CCCC(=O)N[CH](CCO)C(O)=O"                                                                      
C4L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC(=O)N[C@@H](CCO)C(=O)O"                                                                    
C4L SMILES           "OpenEye OEToolkits" 1.7.6 "CCCC(=O)NC(CCO)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 
C4L "SYSTEMATIC NAME" ACDLabs              12.01 N-butanoyl-L-homoserine                           
C4L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-(butanoylamino)-4-oxidanyl-butanoic 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 
C4L "Create component" 2012-08-08 PDBJ 
C4L "Initial release"  2013-01-11 RCSB 
# 
