data_DHP
# 
_chem_comp.id                                    DHP 
_chem_comp.name                                  3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROLINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C14 H23 N O3" 
_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                        253.337 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     DHP 
_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        1AL8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
DHP N1   N1   N 0 1 N N N 24.343 71.592 -4.915  0.857  -0.709 -5.208 N1   DHP 1  
DHP C1   C1   C 0 1 N N N 24.594 71.428 -7.031  -0.933 0.156  -4.064 C1   DHP 2  
DHP O3   O3   O 0 1 N N N 24.967 71.123 -8.109  -2.206 0.491  -3.749 O3   DHP 3  
DHP C2   C2   C 0 1 N N N 25.073 71.036 -5.862  -0.480 -0.581 -5.272 C2   DHP 4  
DHP O2   O2   O 0 1 N N N 26.122 70.217 -5.596  -1.193 -0.996 -6.162 O2   DHP 5  
DHP C3   C3   C 0 1 N N N 23.458 72.425 -5.513  1.316  -0.125 -4.088 C3   DHP 6  
DHP O1   O1   O 0 1 N N N 22.842 73.062 -4.345  2.480  -0.071 -3.744 O1   DHP 7  
DHP C4   C4   C 0 1 N N N 23.526 72.291 -6.853  0.177  0.428  -3.342 C4   DHP 8  
DHP C5   C5   C 0 1 N N N 22.632 72.908 -7.944  0.236  1.163  -2.027 C5   DHP 9  
DHP C6   C6   C 0 1 N N N 23.268 74.117 -8.657  0.103  0.163  -0.877 C6   DHP 10 
DHP C7   C7   C 0 1 N N N 22.366 74.685 -9.771  0.163  0.910  0.456  C7   DHP 11 
DHP C8   C8   C 0 1 N N N 22.279 73.767 -11.005 0.029  -0.090 1.606  C8   DHP 12 
DHP C9   C9   C 0 1 N N N 22.510 74.527 -12.322 0.089  0.656  2.941  C9   DHP 13 
DHP C10  C10  C 0 1 N N N 22.642 73.599 -13.546 -0.043 -0.343 4.091  C10  DHP 14 
DHP C11  C11  C 0 1 N N N 24.044 73.659 -14.182 0.016  0.402  5.425  C11  DHP 15 
DHP C12  C12  C 0 1 N N N 24.006 73.742 -15.719 -0.117 -0.597 6.575  C12  DHP 16 
DHP C13  C13  C 0 1 N N N 24.382 72.413 -16.398 -0.057 0.149  7.910  C13  DHP 17 
DHP C14  C14  C 0 1 N N N 25.762 72.499 -17.133 -0.190 -0.851 9.060  C14  DHP 18 
DHP HN1  HN1  H 0 1 N N N 24.443 71.412 -3.915  1.408  -1.152 -5.873 HN1  DHP 19 
DHP HO3  HO3  H 0 1 N N N 24.623 71.404 -8.948  -2.767 0.157  -4.462 HO3  DHP 20 
DHP H51  1H5  H 0 1 N N N 22.323 72.133 -8.683  -0.579 1.885  -1.978 H51  DHP 21 
DHP H52  2H5  H 0 1 N N N 21.633 73.177 -7.527  1.189  1.686  -1.946 H52  DHP 22 
DHP H61  1H6  H 0 1 N N N 23.552 74.910 -7.926  0.918  -0.557 -0.927 H61  DHP 23 
DHP H62  2H6  H 0 1 N N N 24.280 73.864 -9.049  -0.849 -0.358 -0.959 H62  DHP 24 
DHP H71  1H7  H 0 1 N N N 21.349 74.919 -9.378  -0.652 1.631  0.506  H71  DHP 25 
DHP H72  2H7  H 0 1 N N N 22.691 75.711 -10.061 1.116  1.432  0.538  H72  DHP 26 
DHP H81  1H8  H 0 1 N N N 22.977 72.903 -10.912 0.845  -0.811 1.557  H81  DHP 27 
DHP H82  2H8  H 0 1 N N N 21.311 73.213 -11.025 -0.923 -0.612 1.525  H82  DHP 28 
DHP H91  1H9  H 0 1 N N N 21.711 75.287 -12.485 -0.725 1.377  2.990  H91  DHP 29 
DHP H92  2H9  H 0 1 N N N 23.393 75.202 -12.239 1.042  1.179  3.022  H92  DHP 30 
DHP H101 1H10 H 0 0 N N N 22.363 72.550 -13.287 0.771  -1.065 4.041  H101 DHP 31 
DHP H102 2H10 H 0 0 N N N 21.849 73.814 -14.300 -0.996 -0.866 4.009  H102 DHP 32 
DHP H111 1H11 H 0 0 N N N 24.639 74.498 -13.753 -0.799 1.124  5.475  H111 DHP 33 
DHP H112 2H11 H 0 0 N N N 24.670 72.800 -13.845 0.969  0.925  5.507  H112 DHP 34 
DHP H121 1H12 H 0 0 N N N 23.013 74.105 -16.074 0.698  -1.318 6.526  H121 DHP 35 
DHP H122 2H12 H 0 0 N N N 24.647 74.575 -16.089 -1.070 -1.120 6.494  H122 DHP 36 
DHP H131 1H13 H 0 0 N N N 24.362 71.567 -15.671 -0.872 0.870  7.959  H131 DHP 37 
DHP H132 2H13 H 0 0 N N N 23.576 72.069 -17.088 0.895  0.671  7.991  H132 DHP 38 
DHP H141 1H14 H 0 0 N N N 26.034 71.536 -17.624 -0.147 -0.319 10.010 H141 DHP 39 
DHP H142 2H14 H 0 0 N N N 25.781 73.344 -17.860 -1.143 -1.373 8.978  H142 DHP 40 
DHP H143 3H14 H 0 0 N N N 26.567 72.842 -16.442 0.625  -1.572 9.010  H143 DHP 41 
# 
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 
DHP N1  C2   SING N N 1  
DHP N1  C3   SING N N 2  
DHP N1  HN1  SING N N 3  
DHP C1  O3   SING N N 4  
DHP C1  C2   SING N N 5  
DHP C1  C4   DOUB N N 6  
DHP O3  HO3  SING N N 7  
DHP C2  O2   DOUB N N 8  
DHP C3  O1   DOUB N N 9  
DHP C3  C4   SING N N 10 
DHP C4  C5   SING N N 11 
DHP C5  C6   SING N N 12 
DHP C5  H51  SING N N 13 
DHP C5  H52  SING N N 14 
DHP C6  C7   SING N N 15 
DHP C6  H61  SING N N 16 
DHP C6  H62  SING N N 17 
DHP C7  C8   SING N N 18 
DHP C7  H71  SING N N 19 
DHP C7  H72  SING N N 20 
DHP C8  C9   SING N N 21 
DHP C8  H81  SING N N 22 
DHP C8  H82  SING N N 23 
DHP C9  C10  SING N N 24 
DHP C9  H91  SING N N 25 
DHP C9  H92  SING N N 26 
DHP C10 C11  SING N N 27 
DHP C10 H101 SING N N 28 
DHP C10 H102 SING N N 29 
DHP C11 C12  SING N N 30 
DHP C11 H111 SING N N 31 
DHP C11 H112 SING N N 32 
DHP C12 C13  SING N N 33 
DHP C12 H121 SING N N 34 
DHP C12 H122 SING N N 35 
DHP C13 C14  SING N N 36 
DHP C13 H131 SING N N 37 
DHP C13 H132 SING N N 38 
DHP C14 H141 SING N N 39 
DHP C14 H142 SING N N 40 
DHP C14 H143 SING N N 41 
# 
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 
DHP SMILES           ACDLabs              10.04 "O=C1C(=C(O)C(=O)N1)CCCCCCCCCC"                                                                    
DHP SMILES_CANONICAL CACTVS               3.341 "CCCCCCCCCCC1=C(O)C(=O)NC1=O"                                                                      
DHP SMILES           CACTVS               3.341 "CCCCCCCCCCC1=C(O)C(=O)NC1=O"                                                                      
DHP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCC1=C(C(=O)NC1=O)O"                                                                      
DHP SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCC1=C(C(=O)NC1=O)O"                                                                      
DHP InChI            InChI                1.03  "InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)" 
DHP InChIKey         InChI                1.03  LXIDJQZEXUQBGG-UHFFFAOYSA-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 
DHP "SYSTEMATIC NAME" ACDLabs              10.04 3-decyl-4-hydroxy-1H-pyrrole-2,5-dione 
DHP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-decyl-4-hydroxy-pyrrole-2,5-dione    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DHP "Create component"  1999-07-08 EBI  
DHP "Modify descriptor" 2011-06-04 RCSB 
# 
