data_DNN
# 
_chem_comp.id                                    DNN 
_chem_comp.name                                  "7,8-DIAMINO-NONANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H20 N2 O2" 
_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                    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                        188.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DNN 
_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        1DAH 
_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 
DNN C1   C1   C 0 1 N N N -6.842 28.178 7.140  -0.023 0.066  -4.601 C1   DNN 1  
DNN O1   O1   O 0 1 N N N -7.536 27.474 6.409  -1.085 0.640  -4.548 O1   DNN 2  
DNN O2   O2   O 0 1 N N N -6.071 29.021 6.670  0.526  -0.218 -5.792 O2   DNN 3  
DNN C2   C2   C 0 1 N N N -6.847 27.956 8.656  0.682  -0.331 -3.331 C2   DNN 4  
DNN C3   C3   C 0 1 N N N -5.783 26.906 9.011  -0.151 0.106  -2.125 C3   DNN 5  
DNN C4   C4   C 0 1 N N N -5.618 26.637 10.496 0.565  -0.296 -0.835 C4   DNN 6  
DNN C5   C5   C 0 1 N N N -4.558 25.556 10.687 -0.268 0.141  0.369  C5   DNN 7  
DNN C6   C6   C 0 1 N N N -4.371 25.265 12.165 0.448  -0.262 1.659  C6   DNN 8  
DNN C7   C7   C 0 1 N N R -3.402 24.136 12.587 -0.385 0.175  2.865  C7   DNN 9  
DNN C8   C8   C 0 1 N N S -3.823 22.771 11.969 0.331  -0.227 4.155  C8   DNN 10 
DNN C9   C9   C 0 1 N N N -5.109 22.260 12.593 -0.503 0.210  5.360  C9   DNN 11 
DNN N7   N7   N 0 1 N N N -3.491 24.084 14.035 -1.702 -0.474 2.812  N7   DNN 12 
DNN N8   N8   N 0 1 N N N -2.802 21.750 12.142 1.647  0.423  4.207  N8   DNN 13 
DNN HO2  HO2  H 0 1 N N N -5.534 29.565 7.234  0.073  0.037  -6.608 HO2  DNN 14 
DNN H21  1H2  H 0 1 N N N -6.712 28.905 9.224  1.658  0.151  -3.292 H21  DNN 15 
DNN H22  2H2  H 0 1 N N N -7.857 27.684 9.042  0.810  -1.413 -3.310 H22  DNN 16 
DNN H31  1H3  H 0 1 N N N -5.985 25.953 8.467  -1.128 -0.375 -2.165 H31  DNN 17 
DNN H32  2H3  H 0 1 N N N -4.802 27.183 8.558  -0.280 1.189  -2.146 H32  DNN 18 
DNN H41  1H4  H 0 1 N N N -5.390 27.563 11.073 1.541  0.186  -0.796 H41  DNN 19 
DNN H42  2H4  H 0 1 N N N -6.583 26.378 10.991 0.693  -1.378 -0.814 H42  DNN 20 
DNN H51  1H5  H 0 1 N N N -4.793 24.633 10.106 -1.245 -0.341 0.330  H51  DNN 21 
DNN H52  2H5  H 0 1 N N N -3.596 25.821 10.189 -0.397 1.223  0.348  H52  DNN 22 
DNN H61  1H6  H 0 1 N N N -4.073 26.206 12.682 1.424  0.220  1.698  H61  DNN 23 
DNN H62  2H6  H 0 1 N N N -5.369 25.072 12.622 0.576  -1.344 1.680  H62  DNN 24 
DNN H7   H7   H 0 1 N N N -2.363 24.334 12.232 -0.514 1.258  2.844  H7   DNN 25 
DNN H8   H8   H 0 1 N N N -3.970 22.960 10.880 0.459  -1.309 4.176  H8   DNN 26 
DNN H91  1H9  H 0 1 N N N -5.410 21.282 12.150 0.007  -0.077 6.279  H91  DNN 27 
DNN H92  2H9  H 0 1 N N N -5.030 22.200 13.703 -0.631 1.292  5.339  H92  DNN 28 
DNN H93  3H9  H 0 1 N N N -5.927 23.013 12.519 -1.479 -0.272 5.321  H93  DNN 29 
DNN HN71 1HN7 H 0 0 N N N -2.851 23.339 14.313 -1.534 -1.469 2.834  HN71 DNN 30 
DNN HN72 2HN7 H 0 0 N N N -4.441 23.965 14.386 -2.175 -0.241 3.672  HN72 DNN 31 
DNN HN81 1HN8 H 0 0 N N N -3.077 20.855 11.737 1.479  1.417  4.186  HN81 DNN 32 
DNN HN82 2HN8 H 0 0 N N N -2.546 21.646 13.124 2.037  0.214  5.114  HN82 DNN 33 
# 
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 
DNN C1 O1   DOUB N N 1  
DNN C1 O2   SING N N 2  
DNN C1 C2   SING N N 3  
DNN O2 HO2  SING N N 4  
DNN C2 C3   SING N N 5  
DNN C2 H21  SING N N 6  
DNN C2 H22  SING N N 7  
DNN C3 C4   SING N N 8  
DNN C3 H31  SING N N 9  
DNN C3 H32  SING N N 10 
DNN C4 C5   SING N N 11 
DNN C4 H41  SING N N 12 
DNN C4 H42  SING N N 13 
DNN C5 C6   SING N N 14 
DNN C5 H51  SING N N 15 
DNN C5 H52  SING N N 16 
DNN C6 C7   SING N N 17 
DNN C6 H61  SING N N 18 
DNN C6 H62  SING N N 19 
DNN C7 C8   SING N N 20 
DNN C7 N7   SING N N 21 
DNN C7 H7   SING N N 22 
DNN C8 C9   SING N N 23 
DNN C8 N8   SING N N 24 
DNN C8 H8   SING N N 25 
DNN C9 H91  SING N N 26 
DNN C9 H92  SING N N 27 
DNN C9 H93  SING N N 28 
DNN N7 HN71 SING N N 29 
DNN N7 HN72 SING N N 30 
DNN N8 HN81 SING N N 31 
DNN N8 HN82 SING N N 32 
# 
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 
DNN SMILES           ACDLabs              10.04 O=C(O)CCCCCC(N)C(N)C                                                                                 
DNN InChI            InChI                1.02b InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1/f/h12H 
DNN InChIKey         InChI                1.02b KCEGBPIYGIWCDH-YYQRENFRDI                                                                            
DNN SMILES_CANONICAL CACTVS               3.341 C[C@H](N)[C@H](N)CCCCCC(O)=O                                                                         
DNN SMILES           CACTVS               3.341 C[CH](N)[CH](N)CCCCCC(O)=O                                                                           
DNN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C@@H](CCCCCC(=O)O)N)N                                                                       
DNN SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(CCCCCC(=O)O)N)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 
DNN "SYSTEMATIC NAME" ACDLabs              10.04 "(7R,8S)-7,8-diaminononanoic acid" 
DNN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(7R,8S)-7,8-diaminononanoic acid" 
# 
