data_C6L
# 
_chem_comp.id                                    C6L 
_chem_comp.name                                  N-hexanoyl-L-homoserine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H19 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-18 
_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                        217.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C6L 
_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        3DHB 
_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 
C6L O4   O4   O 0 1 N N N -15.207 -7.751 15.430 0.430  -0.652 1.197  O4   C6L 1  
C6L C5   C5   C 0 1 N N N -16.064 -6.960 15.205 0.371  -0.059 0.141  C5   C6L 2  
C6L C6   C6   C 0 1 N N N -16.833 -6.344 16.384 1.637  0.387  -0.545 C6   C6L 3  
C6L C7   C7   C 0 1 N N N -17.971 -5.350 16.157 2.846  -0.032 0.295  C7   C6L 4  
C6L C8   C8   C 0 1 N N N -17.824 -3.877 15.742 4.131  0.421  -0.401 C8   C6L 5  
C6L C9   C9   C 0 1 N N N -18.634 -2.892 16.575 5.340  0.002  0.439  C9   C6L 6  
C6L C10  C10  C 0 1 N N N -17.724 -2.483 17.730 6.626  0.454  -0.257 C10  C6L 7  
C6L N1   N1   N 0 1 N N N -16.307 -6.546 13.996 -0.826 0.198  -0.423 N1   C6L 8  
C6L C3   C3   C 0 1 N N S -15.573 -6.989 12.814 -2.057 -0.240 0.240  C3   C6L 9  
C6L C4   C4   C 0 1 N N N -14.550 -5.958 12.306 -2.348 -1.670 -0.136 C4   C6L 10 
C6L O2   O2   O 0 1 N N N -14.258 -5.884 11.135 -1.604 -2.263 -0.881 O2   C6L 11 
C6L O1   O1   O 0 1 N N N -13.945 -5.227 13.080 -3.434 -2.286 0.357  O1   C6L 12 
C6L C2   C2   C 0 1 N N N -16.571 -7.274 11.693 -3.219 0.650  -0.202 C2   C6L 13 
C6L C1   C1   C 0 1 N N N -16.106 -8.309 10.659 -2.982 2.080  0.289  C1   C6L 14 
C6L O3   O3   O 0 1 N N N -15.111 -7.792 9.768  -4.068 2.912  -0.124 O3   C6L 15 
C6L H6   H6   H 0 1 N N N -17.281 -7.192 16.923 1.701  -0.078 -1.529 H6   C6L 16 
C6L H6A  H6A  H 0 1 N N N -16.068 -5.732 16.884 1.629  1.471  -0.654 H6A  C6L 17 
C6L H7   H7   H 0 1 N N N -18.565 -5.800 15.348 2.783  0.433  1.279  H7   C6L 18 
C6L H7A  H7A  H 0 1 N N N -18.333 -5.228 17.189 2.854  -1.116 0.405  H7A  C6L 19 
C6L H8   H8   H 0 1 N N N -16.763 -3.606 15.842 4.195  -0.044 -1.385 H8   C6L 20 
C6L H8A  H8A  H 0 1 N N N -18.207 -3.803 14.713 4.123  1.505  -0.510 H8A  C6L 21 
C6L H9   H9   H 0 1 N N N -18.919 -2.016 15.974 5.277  0.466  1.423  H9   C6L 22 
C6L H9A  H9A  H 0 1 N N N -19.570 -3.342 16.937 5.348  -1.082 0.549  H9A  C6L 23 
C6L H10  H10  H 0 1 N N N -16.691 -2.385 17.366 6.689  -0.010 -1.241 H10  C6L 24 
C6L H10A H10A H 0 0 N N N -18.062 -1.519 18.139 6.617  1.539  -0.366 H10A C6L 25 
C6L H10B H10B H 0 0 N N N -17.764 -3.250 18.517 7.487  0.156  0.342  H10B C6L 26 
C6L HN1  HN1  H 0 1 N N N -17.044 -5.882 13.868 -0.873 0.673  -1.267 HN1  C6L 27 
C6L H3   H3   H 0 1 N N N -15.011 -7.889 13.105 -1.933 -0.167 1.321  H3   C6L 28 
C6L HO1  HO1  H 0 1 N N N -13.318 -4.702 12.596 -3.579 -3.203 0.088  HO1  C6L 29 
C6L H2   H2   H 0 1 N N N -17.493 -7.655 12.156 -3.287 0.646  -1.290 H2   C6L 30 
C6L H2A  H2A  H 0 1 N N N -16.705 -6.328 11.148 -4.149 0.271  0.221  H2A  C6L 31 
C6L H1   H1   H 0 1 N N N -15.678 -9.169 11.196 -2.915 2.084  1.377  H1   C6L 32 
C6L H1A  H1A  H 0 1 N N N -16.980 -8.593 10.055 -2.052 2.460  -0.134 H1A  C6L 33 
C6L HO3  HO3  H 0 1 N N N -15.488 -7.678 8.904  -3.984 3.834  0.153  HO3  C6L 34 
# 
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 
C6L C5  O4   DOUB N N 1  
C6L N1  C5   SING N N 2  
C6L C5  C6   SING N N 3  
C6L C7  C6   SING N N 4  
C6L C6  H6   SING N N 5  
C6L C6  H6A  SING N N 6  
C6L C8  C7   SING N N 7  
C6L C7  H7   SING N N 8  
C6L C7  H7A  SING N N 9  
C6L C8  C9   SING N N 10 
C6L C8  H8   SING N N 11 
C6L C8  H8A  SING N N 12 
C6L C9  C10  SING N N 13 
C6L C9  H9   SING N N 14 
C6L C9  H9A  SING N N 15 
C6L C10 H10  SING N N 16 
C6L C10 H10A SING N N 17 
C6L C10 H10B SING N N 18 
C6L C3  N1   SING N N 19 
C6L N1  HN1  SING N N 20 
C6L C2  C3   SING N N 21 
C6L C4  C3   SING N N 22 
C6L C3  H3   SING N N 23 
C6L O2  C4   DOUB N N 24 
C6L C4  O1   SING N N 25 
C6L O1  HO1  SING N N 26 
C6L C1  C2   SING N N 27 
C6L C2  H2   SING N N 28 
C6L C2  H2A  SING N N 29 
C6L O3  C1   SING N N 30 
C6L C1  H1   SING N N 31 
C6L C1  H1A  SING N N 32 
C6L O3  HO3  SING N N 33 
# 
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 
C6L SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)CCCCC)CCO                                                                                        
C6L InChI            InChI                1.02b InChI=1/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/t8-/m0/s1/f/h11,14H 
C6L InChIKey         InChI                1.02b BJLILZXVIKTHKQ-OLHLAOIEDO                                                                                      
C6L SMILES_CANONICAL CACTVS               3.341 CCCCCC(=O)N[C@@H](CCO)C(O)=O                                                                                   
C6L SMILES           CACTVS               3.341 CCCCCC(=O)N[CH](CCO)C(O)=O                                                                                     
C6L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)N[C@@H](CCO)C(=O)O                                                                                   
C6L SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(=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 
C6L "SYSTEMATIC NAME" ACDLabs              10.04 N-hexanoyl-L-homoserine                          
C6L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(hexanoylamino)-4-hydroxy-butanoic acid" 
# 
