data_OHM
# 
_chem_comp.id                                    OHM 
_chem_comp.name                                  "3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H28 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-10 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        296.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OHM 
_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 
OHM C21  C21  C 0 1 N N N -35.003 17.650 2.772  3.751  3.311 -9.388  C21  OHM 1  
OHM C20  C20  C 0 1 N N N -33.458 17.474 2.691  3.937  4.295 -8.243  C20  OHM 2  
OHM C19  C19  C 0 1 N N N -32.993 15.985 2.803  3.460  3.703 -6.917  C19  OHM 3  
OHM C18  C18  C 0 1 N N N -31.443 15.760 2.586  3.540  4.686 -5.746  C18  OHM 4  
OHM C17  C17  C 0 1 N N N -31.070 14.348 1.961  3.130  4.133 -4.378  C17  OHM 5  
OHM C16  C16  C 0 1 N N N -29.546 14.108 1.751  3.209  5.169 -3.254  C16  OHM 6  
OHM C15  C15  C 0 1 N N N -29.185 12.808 0.995  2.784  4.565 -1.912  C15  OHM 7  
OHM C14  C14  C 0 1 N N N -28.928 11.609 1.939  2.815  5.571 -0.755  C14  OHM 8  
OHM C13  C13  C 0 1 N N N -27.934 10.526 1.437  2.476  4.979 0.612   C13  OHM 9  
OHM C11  C11  C 0 1 N N N -28.650 9.233  0.957  2.469  6.010 1.728   C11  OHM 10 
OHM O12  O12  O 0 1 N N N -28.979 8.348  1.737  2.698  7.202 1.527   O12  OHM 11 
OHM C10  C10  C 0 1 N N N -28.947 9.113  -0.538 2.156  5.502 3.118   C10  OHM 12 
OHM C8   C8   C 0 1 N N N -29.355 7.736  -0.983 1.490  6.528 4.006   C8   OHM 13 
OHM O9   O9   O 0 1 N N N -28.529 6.884  -1.285 0.740  7.396 3.567   O9   OHM 14 
OHM N7   N7   N 0 1 N N N -30.648 7.544  -1.044 1.815  6.347 5.341   N7   OHM 15 
OHM C1   C1   C 0 1 N N S -31.175 6.267  -1.521 1.301  7.171 6.391   C1   OHM 16 
OHM C5   C5   C 0 1 N N N -31.392 5.255  -0.423 -0.208 7.047 6.587   C5   OHM 17 
OHM C4   C4   C 0 1 N N N -32.654 4.527  -0.915 -0.391 7.339 8.064   C4   OHM 18 
OHM N3   N3   N 0 1 N N N -33.417 5.559  -1.638 0.826  6.851 8.653   N3   OHM 19 
OHM C2   C2   C 0 1 N N N -32.592 6.542  -1.980 1.857  6.719 7.725   C2   OHM 20 
OHM O6   O6   O 0 1 N N N -32.924 7.569  -2.579 3.002  6.356 7.945   O6   OHM 21 
OHM H211 1H21 H 0 0 N N N -35.313 17.692 3.827  2.696  3.043 -9.508  H211 OHM 22 
OHM H212 2H21 H 0 0 N N N -35.292 18.584 2.268  4.321  2.393 -9.212  H212 OHM 23 
OHM H213 3H21 H 0 0 N N N -35.495 16.799 2.279  4.098  3.752 -10.327 H213 OHM 24 
OHM H201 1H20 H 0 0 N N N -33.119 17.867 1.721  3.380  5.213 -8.463  H201 OHM 25 
OHM H202 2H20 H 0 0 N N N -33.023 18.016 3.544  4.997  4.563 -8.181  H202 OHM 26 
OHM H191 1H19 H 0 0 N N N -33.527 15.408 2.034  4.030  2.795 -6.687  H191 OHM 27 
OHM H192 2H19 H 0 0 N N N -33.216 15.663 3.831  2.414  3.388 -7.023  H192 OHM 28 
OHM H181 1H18 H 0 0 N N N -30.950 15.837 3.566  2.908  5.552 -5.979  H181 OHM 29 
OHM H182 2H18 H 0 0 N N N -31.108 16.524 1.869  4.567  5.067 -5.672  H182 OHM 30 
OHM H171 1H17 H 0 0 N N N -31.559 14.277 0.978  3.797  3.294 -4.141  H171 OHM 31 
OHM H172 2H17 H 0 0 N N N -31.410 13.588 2.681  2.118  3.715 -4.427  H172 OHM 32 
OHM H161 1H16 H 0 0 N N N -29.077 14.057 2.744  4.235  5.549 -3.175  H161 OHM 33 
OHM H162 2H16 H 0 0 N N N -29.185 14.939 1.128  2.562  6.017 -3.497  H162 OHM 34 
OHM H151 1H15 H 0 0 N N N -30.023 12.551 0.331  1.785  4.124 -2.004  H151 OHM 35 
OHM H152 2H15 H 0 0 N N N -28.254 12.996 0.440  3.466  3.742 -1.662  H152 OHM 36 
OHM H141 1H14 H 0 0 N N N -28.518 12.016 2.875  3.812  6.027 -0.719  H141 OHM 37 
OHM H142 2H14 H 0 0 N N N -29.897 11.097 2.033  2.110  6.384 -0.971  H142 OHM 38 
OHM H131 1H13 H 0 0 N N N -27.259 10.263 2.265  1.473  4.539 0.581   H131 OHM 39 
OHM H132 2H13 H 0 0 N N N -27.389 10.945 0.578  3.175  4.176 0.866   H132 OHM 40 
OHM H101 1H10 H 0 0 N N N -28.034 9.388  -1.086 1.490  4.637 3.028   H101 OHM 41 
OHM H102 2H10 H 0 0 N N N -29.799 9.778  -0.745 3.086  5.148 3.576   H102 OHM 42 
OHM HN7  HN7  H 0 1 N N N -31.275 8.271  -0.764 2.448  5.592 5.586   HN7  OHM 43 
OHM H1   H1   H 0 1 N N N -30.462 5.885  -2.266 1.604  8.208 6.210   H1   OHM 44 
OHM H51  1H5  H 0 1 N N N -30.536 4.573  -0.313 -0.543 6.025 6.365   H51  OHM 45 
OHM H52  2H5  H 0 1 N N N -31.499 5.701  0.577  -0.778 7.727 5.947   H52  OHM 46 
OHM H41  1H4  H 0 1 N N N -33.233 4.123  -0.072 -0.460 8.413 8.265   H41  OHM 47 
OHM H42  2H4  H 0 1 N N N -32.414 3.663  -1.553 -1.251 6.824 8.497   H42  OHM 48 
OHM HN3  HN3  H 0 1 N N N -34.396 5.525  -1.839 0.937  6.656 9.643   HN3  OHM 49 
# 
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 
OHM C21 C20  SING N N 1  
OHM C21 H211 SING N N 2  
OHM C21 H212 SING N N 3  
OHM C21 H213 SING N N 4  
OHM C20 C19  SING N N 5  
OHM C20 H201 SING N N 6  
OHM C20 H202 SING N N 7  
OHM C19 C18  SING N N 8  
OHM C19 H191 SING N N 9  
OHM C19 H192 SING N N 10 
OHM C18 C17  SING N N 11 
OHM C18 H181 SING N N 12 
OHM C18 H182 SING N N 13 
OHM C17 C16  SING N N 14 
OHM C17 H171 SING N N 15 
OHM C17 H172 SING N N 16 
OHM C16 C15  SING N N 17 
OHM C16 H161 SING N N 18 
OHM C16 H162 SING N N 19 
OHM C15 C14  SING N N 20 
OHM C15 H151 SING N N 21 
OHM C15 H152 SING N N 22 
OHM C14 C13  SING N N 23 
OHM C14 H141 SING N N 24 
OHM C14 H142 SING N N 25 
OHM C13 C11  SING N N 26 
OHM C13 H131 SING N N 27 
OHM C13 H132 SING N N 28 
OHM C11 C10  SING N N 29 
OHM C11 O12  DOUB N N 30 
OHM C10 C8   SING N N 31 
OHM C10 H101 SING N N 32 
OHM C10 H102 SING N N 33 
OHM C8  O9   DOUB N N 34 
OHM C8  N7   SING N N 35 
OHM N7  C1   SING N N 36 
OHM N7  HN7  SING N N 37 
OHM C1  C2   SING N N 38 
OHM C1  C5   SING N N 39 
OHM C1  H1   SING N N 40 
OHM C5  C4   SING N N 41 
OHM C5  H51  SING N N 42 
OHM C5  H52  SING N N 43 
OHM C4  N3   SING N N 44 
OHM C4  H41  SING N N 45 
OHM C4  H42  SING N N 46 
OHM N3  C2   SING N N 47 
OHM N3  HN3  SING N N 48 
OHM C2  O6   DOUB N N 49 
# 
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 
OHM SMILES           ACDLabs              10.04 "O=C1NCCC1NC(=O)CC(=O)CCCCCCCCC"                                                                                              
OHM SMILES_CANONICAL CACTVS               3.341 "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O"                                                                                          
OHM SMILES           CACTVS               3.341 "CCCCCCCCCC(=O)CC(=O)N[CH]1CCNC1=O"                                                                                           
OHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O"                                                                                          
OHM SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(=O)CC(=O)NC1CCNC1=O"                                                                                              
OHM InChI            InChI                1.03  "InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1" 
OHM InChIKey         InChI                1.03  VEYZCVBECUYIJZ-AWEZNQCLSA-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 
OHM "SYSTEMATIC NAME" ACDLabs              10.04 "3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide" 
OHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OHM "Create component"  2006-11-10 RCSB 
OHM "Modify descriptor" 2011-06-04 RCSB 
# 
