data_DSD
# 
_chem_comp.id                                    DSD 
_chem_comp.name                                  "7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 N2 O4" 
_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                        232.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DSD 
_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        1DAF 
_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 
DSD C1   C1   C 0 1 N N N -6.641 28.169 7.056  -0.221 0.087  -5.292 C1   DSD 1  
DSD O1   O1   O 0 1 N N N -7.405 27.488 6.352  -1.278 0.628  -5.068 O1   DSD 2  
DSD O2   O2   O 0 1 N N N -5.869 28.999 6.579  0.148  -0.164 -6.557 O2   DSD 3  
DSD C2   C2   C 0 1 N N N -6.586 27.969 8.567  0.681  -0.303 -4.151 C2   DSD 4  
DSD C3   C3   C 0 1 N N N -5.783 26.740 8.947  0.028  0.093  -2.825 C3   DSD 5  
DSD C4   C4   C 0 1 N N N -5.691 26.501 10.441 0.945  -0.303 -1.666 C4   DSD 6  
DSD C5   C5   C 0 1 N N N -4.585 25.489 10.693 0.293  0.092  -0.340 C5   DSD 7  
DSD C6   C6   C 0 1 N N N -4.504 25.165 12.170 1.209  -0.304 0.818  C6   DSD 8  
DSD C7   C7   C 0 1 N N R -3.272 24.398 12.662 0.557  0.092  2.143  C7   DSD 9  
DSD C8   C8   C 0 1 N N S -3.274 22.936 12.149 1.474  -0.304 3.302  C8   DSD 10 
DSD C9   C9   C 0 1 N N N -4.481 22.157 12.673 0.821  0.091  4.628  C9   DSD 11 
DSD N7   N7   N 0 1 N N N -3.301 24.438 14.125 -0.728 -0.596 2.280  N7   DSD 12 
DSD C    C    C 0 1 N N N -2.209 24.697 14.872 -1.730 -0.020 2.974  C    DSD 13 
DSD O    O    O 0 1 N N N -1.196 25.185 14.373 -1.567 1.069  3.486  O    DSD 14 
DSD OXT  OXT  O 0 1 N N N -2.279 24.481 16.077 -2.912 -0.653 3.099  OXT  DSD 15 
DSD N8   N8   N 0 1 N N N -2.034 22.344 12.642 2.763  0.385  3.165  N8   DSD 16 
DSD HO2  HO2  H 0 1 N N N -5.284 29.519 7.117  -0.431 0.086  -7.289 HO2  DSD 17 
DSD H21  1H2  H 0 1 N N N -6.200 28.879 9.082  1.638  0.208  -4.252 H21  DSD 18 
DSD H22  2H2  H 0 1 N N N -7.609 27.936 9.008  0.842  -1.381 -4.168 H22  DSD 19 
DSD H31  1H3  H 0 1 N N N -6.182 25.836 8.429  -0.928 -0.419 -2.723 H31  DSD 20 
DSD H32  2H3  H 0 1 N N N -4.765 26.782 8.494  -0.132 1.171  -2.807 H32  DSD 21 
DSD H41  1H4  H 0 1 N N N -5.550 27.443 11.019 1.902  0.208  -1.768 H41  DSD 22 
DSD H42  2H4  H 0 1 N N N -6.665 26.193 10.887 1.106  -1.381 -1.683 H42  DSD 23 
DSD H51  1H5  H 0 1 N N N -4.708 24.572 10.070 -0.663 -0.419 -0.239 H51  DSD 24 
DSD H52  2H5  H 0 1 N N N -3.605 25.831 10.286 0.131  1.170  -0.323 H52  DSD 25 
DSD H61  1H6  H 0 1 N N N -4.611 26.105 12.759 2.166  0.207  0.716  H61  DSD 26 
DSD H62  2H6  H 0 1 N N N -5.425 24.617 12.477 1.371  -1.382 0.800  H62  DSD 27 
DSD H7   H7   H 0 1 N N N -2.339 24.867 12.269 0.396  1.170  2.161  H7   DSD 28 
DSD H8   H8   H 0 1 N N N -3.341 22.904 11.036 1.635  -1.382 3.285  H8   DSD 29 
DSD H91  1H9  H 0 1 N N N -4.482 21.104 12.303 1.474  -0.191 5.453  H91  DSD 30 
DSD H92  2H9  H 0 1 N N N -4.540 22.198 13.785 0.660  1.169  4.645  H92  DSD 31 
DSD H93  3H9  H 0 1 N N N -5.437 22.675 12.429 -0.135 -0.420 4.729  H93  DSD 32 
DSD HN7  HN7  H 0 1 N N N -4.149 24.272 14.666 -0.858 -1.466 1.871  HN7  DSD 33 
DSD HXT  HXT  H 0 1 N N N -1.509 24.663 16.603 -3.631 -0.240 3.597  HXT  DSD 34 
DSD HN81 1HN8 H 0 0 N N N -2.035 21.381 12.304 2.566  1.374  3.186  HN81 DSD 35 
DSD HN82 2HN8 H 0 0 N N N -1.916 22.423 13.652 3.293  0.177  3.998  HN82 DSD 36 
# 
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 
DSD C1  O1   DOUB N N 1  
DSD C1  O2   SING N N 2  
DSD C1  C2   SING N N 3  
DSD O2  HO2  SING N N 4  
DSD C2  C3   SING N N 5  
DSD C2  H21  SING N N 6  
DSD C2  H22  SING N N 7  
DSD C3  C4   SING N N 8  
DSD C3  H31  SING N N 9  
DSD C3  H32  SING N N 10 
DSD C4  C5   SING N N 11 
DSD C4  H41  SING N N 12 
DSD C4  H42  SING N N 13 
DSD C5  C6   SING N N 14 
DSD C5  H51  SING N N 15 
DSD C5  H52  SING N N 16 
DSD C6  C7   SING N N 17 
DSD C6  H61  SING N N 18 
DSD C6  H62  SING N N 19 
DSD C7  C8   SING N N 20 
DSD C7  N7   SING N N 21 
DSD C7  H7   SING N N 22 
DSD C8  C9   SING N N 23 
DSD C8  N8   SING N N 24 
DSD C8  H8   SING N N 25 
DSD C9  H91  SING N N 26 
DSD C9  H92  SING N N 27 
DSD C9  H93  SING N N 28 
DSD N7  C    SING N N 29 
DSD N7  HN7  SING N N 30 
DSD C   O    DOUB N N 31 
DSD C   OXT  SING N N 32 
DSD OXT HXT  SING N N 33 
DSD N8  HN81 SING N N 34 
DSD N8  HN82 SING N N 35 
# 
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 
DSD SMILES           ACDLabs              10.04 O=C(O)CCCCCC(NC(=O)O)C(N)C                                                                                                 
DSD InChI            InChI                1.02b InChI=1/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1/f/h13,15H 
DSD InChIKey         InChI                1.02b OQNJZSIPDMTUAJ-HOMVBQOUDS                                                                                                  
DSD SMILES_CANONICAL CACTVS               3.341 C[C@H](N)[C@@H](CCCCCC(O)=O)NC(O)=O                                                                                        
DSD SMILES           CACTVS               3.341 C[CH](N)[CH](CCCCCC(O)=O)NC(O)=O                                                                                           
DSD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)O)N                                                                                       
DSD SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(CCCCCC(=O)O)NC(=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 
DSD "SYSTEMATIC NAME" ACDLabs              10.04 "(7R,8S)-8-amino-7-(carboxyamino)nonanoic acid" 
DSD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(7R,8S)-8-amino-7-(carboxyamino)nonanoic acid" 
# 
