data_O12
# 
_chem_comp.id                                    O12 
_chem_comp.name                                  N~5~-dodecanoyl-L-ornithine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C17 H34 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-25 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        314.463 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     O12 
_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        3CAY 
_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 
O12 N    N    N 0 1 N N N 21.763 33.242 -16.171 -7.679  1.755  0.471  N    O12 1  
O12 CA   CA   C 0 1 N N S 21.141 34.338 -16.895 -7.634  0.521  -0.324 CA   O12 2  
O12 CB   CB   C 0 1 N N N 20.548 35.338 -15.898 -6.412  -0.304 0.083  CB   O12 3  
O12 CG   CG   C 0 1 N N N 19.379 34.728 -15.135 -5.137  0.459  -0.282 CG   O12 4  
O12 CD   CD   C 0 1 N N N 19.041 35.781 -14.072 -3.915  -0.366 0.125  CD   O12 5  
O12 NE   NE   N 0 1 N N N 17.859 35.466 -13.354 -2.694  0.364  -0.224 NE   O12 6  
O12 C1   C1   C 0 1 N N N 17.313 36.495 -12.625 -1.487  -0.173 0.043  C1   O12 7  
O12 O1   O1   O 0 1 N N N 17.995 37.502 -12.198 -1.412  -1.262 0.573  O1   O12 8  
O12 C2   C2   C 0 1 N N N 16.254 35.864 -11.757 -0.231  0.578  -0.317 C2   O12 9  
O12 C3   C3   C 0 1 N N N 16.367 35.995 -10.253 0.991   -0.247 0.090  C3   O12 10 
O12 C4   C4   C 0 1 N N N 16.864 34.758 -9.508  2.266   0.516  -0.275 C4   O12 11 
O12 C5   C5   C 0 1 N N N 16.947 35.035 -8.002  3.489   -0.309 0.132  C5   O12 12 
O12 C6   C6   C 0 1 N N N 18.014 34.136 -7.375  4.764   0.454  -0.233 C6   O12 13 
O12 C7   C7   C 0 1 N N N 18.523 34.706 -6.067  5.986   -0.371 0.174  C7   O12 14 
O12 C8   C8   C 0 1 N N N 18.270 33.852 -4.843  7.261   0.391  -0.191 C8   O12 15 
O12 C9   C9   C 0 1 N N N 19.414 33.865 -3.859  8.483   -0.434 0.216  C9   O12 16 
O12 C10  C10  C 0 1 N N N 19.121 34.083 -2.387  9.758   0.329  -0.149 C10  O12 17 
O12 C11  C11  C 0 1 N N N 19.919 35.281 -1.896  10.981  -0.496 0.258  C11  O12 18 
O12 C12  C12  C 0 1 N N N 19.521 35.754 -0.535  12.255  0.267  -0.107 C12  O12 19 
O12 C    C    C 0 1 N N N 22.133 35.034 -17.813 -8.886  -0.281 -0.077 C    O12 20 
O12 O    O    O 0 1 N N N 21.682 35.810 -18.644 -9.547  -0.079 0.914  O    O12 21 
O12 OXT  OXT  O 0 1 N Y N 23.431 34.818 -17.666 -9.267  -1.218 -0.959 OXT  O12 22 
O12 HN   HN   H 0 1 N N N 21.906 32.471 -16.791 -8.441  2.348  0.177  HN   O12 23 
O12 HNA  HNA  H 0 1 N Y N 22.644 33.542 -15.804 -7.742  1.549  1.457  HNA  O12 24 
O12 HA   HA   H 0 1 N N N 20.339 33.926 -17.525 -7.567  0.773  -1.382 HA   O12 25 
O12 HB   HB   H 0 1 N N N 21.328 35.630 -15.180 -6.434  -0.480 1.159  HB   O12 26 
O12 HBA  HBA  H 0 1 N N N 20.182 36.213 -16.456 -6.427  -1.259 -0.442 HBA  O12 27 
O12 HG   HG   H 0 1 N N N 18.522 34.540 -15.799 -5.115  0.635  -1.357 HG   O12 28 
O12 HGA  HGA  H 0 1 N N N 19.627 33.750 -14.696 -5.122  1.414  0.243  HGA  O12 29 
O12 HD   HD   H 0 1 N N N 19.877 35.838 -13.360 -3.937  -0.543 1.201  HD   O12 30 
O12 HDA  HDA  H 0 1 N N N 18.876 36.739 -14.587 -3.930  -1.321 -0.400 HDA  O12 31 
O12 HNE  HNE  H 0 1 N N N 17.449 34.554 -13.377 -2.754  1.235  -0.648 HNE  O12 32 
O12 H2   H2   H 0 1 N N N 15.300 36.333 -12.040 -0.209  0.754  -1.392 H2   O12 33 
O12 H2A  H2A  H 0 1 N N N 16.359 34.785 -11.943 -0.216  1.533  0.208  H2A  O12 34 
O12 H3   H3   H 0 1 N N N 17.078 36.809 -10.047 0.969   -0.423 1.166  H3   O12 35 
O12 H3A  H3A  H 0 1 N N N 15.344 36.173 -9.890  0.976   -1.202 -0.435 H3A  O12 36 
O12 H4   H4   H 0 1 N N N 16.165 33.927 -9.684  2.289   0.692  -1.350 H4   O12 37 
O12 H4A  H4A  H 0 1 N N N 17.867 34.498 -9.878  2.281   1.471  0.250  H4A  O12 38 
O12 H5   H5   H 0 1 N N N 17.214 36.089 -7.838  3.466   -0.485 1.208  H5   O12 39 
O12 H5A  H5A  H 0 1 N N N 15.972 34.826 -7.537  3.474   -1.264 -0.393 H5A  O12 40 
O12 H6   H6   H 0 1 N N N 17.575 33.146 -7.183  4.786   0.630  -1.308 H6   O12 41 
O12 H6A  H6A  H 0 1 N N N 18.860 34.065 -8.074  4.778   1.409  0.292  H6A  O12 42 
O12 H7   H7   H 0 1 N N N 19.611 34.834 -6.163  5.963   -0.548 1.250  H7   O12 43 
O12 H7A  H7A  H 0 1 N N N 17.970 35.643 -5.906  5.971   -1.327 -0.351 H7A  O12 44 
O12 H8   H8   H 0 1 N N N 17.374 34.238 -4.334  7.283   0.568  -1.266 H8   O12 45 
O12 H8A  H8A  H 0 1 N N N 18.145 32.815 -5.187  7.276   1.347  0.334  H8A  O12 46 
O12 H9   H9   H 0 1 N N N 19.900 32.881 -3.936  8.461   -0.610 1.292  H9   O12 47 
O12 H9A  H9A  H 0 1 N N N 20.006 34.746 -4.148  8.468   -1.389 -0.309 H9A  O12 48 
O12 H10  H10  H 0 1 N N N 18.046 34.273 -2.248  9.781   0.505  -1.224 H10  O12 49 
O12 H10A H10A H 0 0 N N N 19.405 33.187 -1.815  9.773   1.284  0.376  H10A O12 50 
O12 H11  H11  H 0 1 N N N 20.980 34.992 -1.860  10.958  -0.672 1.334  H11  O12 51 
O12 H11A H11A H 0 0 N N N 19.724 36.108 -2.595  10.966  -1.451 -0.267 H11A O12 52 
O12 H12  H12  H 0 1 N N N 19.423 34.891 0.140   12.278  0.443  -1.182 H12  O12 53 
O12 H12A H12A H 0 0 N N N 20.289 36.438 -0.146  12.271  1.222  0.418  H12A O12 54 
O12 H12B H12B H 0 0 N N N 18.558 36.281 -0.598  13.126  -0.321 0.183  H12B O12 55 
O12 HOXT HOXT H 0 0 N Y N 23.913 35.348 -18.290 -10.077 -1.707 -0.758 HOXT O12 56 
# 
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 
O12 CA  N    SING N N 1  
O12 N   HN   SING N N 2  
O12 N   HNA  SING N N 3  
O12 C   CA   SING N N 4  
O12 CA  CB   SING N N 5  
O12 CA  HA   SING N N 6  
O12 CB  CG   SING N N 7  
O12 CB  HB   SING N N 8  
O12 CB  HBA  SING N N 9  
O12 CG  CD   SING N N 10 
O12 CG  HG   SING N N 11 
O12 CG  HGA  SING N N 12 
O12 CD  NE   SING N N 13 
O12 CD  HD   SING N N 14 
O12 CD  HDA  SING N N 15 
O12 NE  C1   SING N N 16 
O12 NE  HNE  SING N N 17 
O12 C1  O1   DOUB N N 18 
O12 C1  C2   SING N N 19 
O12 C2  C3   SING N N 20 
O12 C2  H2   SING N N 21 
O12 C2  H2A  SING N N 22 
O12 C3  C4   SING N N 23 
O12 C3  H3   SING N N 24 
O12 C3  H3A  SING N N 25 
O12 C4  C5   SING N N 26 
O12 C4  H4   SING N N 27 
O12 C4  H4A  SING N N 28 
O12 C5  C6   SING N N 29 
O12 C5  H5   SING N N 30 
O12 C5  H5A  SING N N 31 
O12 C6  C7   SING N N 32 
O12 C6  H6   SING N N 33 
O12 C6  H6A  SING N N 34 
O12 C7  C8   SING N N 35 
O12 C7  H7   SING N N 36 
O12 C7  H7A  SING N N 37 
O12 C8  C9   SING N N 38 
O12 C8  H8   SING N N 39 
O12 C8  H8A  SING N N 40 
O12 C9  C10  SING N N 41 
O12 C9  H9   SING N N 42 
O12 C9  H9A  SING N N 43 
O12 C10 C11  SING N N 44 
O12 C10 H10  SING N N 45 
O12 C10 H10A SING N N 46 
O12 C11 C12  SING N N 47 
O12 C11 H11  SING N N 48 
O12 C11 H11A SING N N 49 
O12 C12 H12  SING N N 50 
O12 C12 H12A SING N N 51 
O12 C12 H12B SING N N 52 
O12 O   C    DOUB N N 53 
O12 C   OXT  SING N N 54 
O12 OXT HOXT SING N N 55 
# 
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 
O12 SMILES           ACDLabs              10.04 "O=C(NCCCC(N)C(=O)O)CCCCCCCCCCC"                                                                                                          
O12 InChI            InChI                1.02b "InChI=1/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-14-11-12-15(18)17(21)22/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1/f/h19,21H" 
O12 InChIKey         InChI                1.02b FISWIEVEEGBZND-RTDYKWGCDD                                                                                                                 
O12 SMILES_CANONICAL CACTVS               3.341 "CCCCCCCCCCCC(=O)NCCC[C@H](N)C(O)=O"                                                                                                      
O12 SMILES           CACTVS               3.341 "CCCCCCCCCCCC(=O)NCCC[CH](N)C(O)=O"                                                                                                       
O12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)NCCC[C@@H](C(=O)O)N"                                                                                                     
O12 SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)NCCCC(C(=O)O)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 
O12 "SYSTEMATIC NAME" ACDLabs              10.04 N~5~-dodecanoyl-L-ornithine                      
O12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-(dodecanoylamino)pentanoic acid" 
# 
