data_DPU
# 
_chem_comp.id                                    DPU 
_chem_comp.name                                  "MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINONONANIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H21 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-28 
_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                        312.257 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DPU 
_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        1DAK 
_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 
DPU CA   CA   C 0 1 N N N -6.435 28.163 8.487  -5.567 -0.110 -0.353 CA   DPU 1  
DPU C    C    C 0 1 N N N -6.535 28.310 6.953  -6.357 -1.316 0.088  C    DPU 2  
DPU OI1  OI1  O 0 1 N N N -7.280 27.518 6.316  -7.667 -1.398 -0.191 OI1  DPU 3  
DPU OI2  OI2  O 0 1 N N N -5.744 29.129 6.437  -5.811 -2.208 0.693  OI2  DPU 4  
DPU CB   CB   C 0 1 N N N -5.678 26.836 8.757  -4.111 -0.266 0.088  CB   DPU 5  
DPU CG   CG   C 0 1 N N N -5.406 26.626 10.251 -3.309 0.958  -0.360 CG   DPU 6  
DPU CD   CD   C 0 1 N N N -4.490 25.433 10.605 -1.852 0.803  0.081  CD   DPU 7  
DPU CE   CE   C 0 1 N N N -4.302 25.344 12.148 -1.050 2.027  -0.367 CE   DPU 8  
DPU CZ   CZ   C 0 1 N N R -3.369 24.248 12.577 0.406  1.871  0.074  CZ   DPU 9  
DPU CH   CH   C 0 1 N N S -3.359 22.841 11.954 1.180  3.147  -0.263 CH   DPU 10 
DPU CS   CS   C 0 1 N N N -4.636 22.100 12.394 2.637  2.992  0.178  CS   DPU 11 
DPU N1   N1   N 0 1 N N N -3.393 24.339 14.277 1.010  0.735  -0.627 N1   DPU 12 
DPU N2   N2   N 0 1 N N N -2.224 22.079 12.607 0.575  4.287  0.440  N2   DPU 13 
DPU CN1  CN1  C 0 1 N N N -2.134 24.558 14.857 2.060  0.088  -0.083 CN1  DPU 14 
DPU O12  O12  O 0 1 N N N -2.204 24.628 16.140 2.505  0.447  0.989  O12  DPU 15 
DPU O2B  O2B  O 0 1 N N N 1.580  24.912 13.328 4.948  -0.760 0.215  O2B  DPU 16 
DPU PB   PB   P 0 1 N N N 0.309  24.607 12.715 3.868  -1.729 -0.076 PB   DPU 17 
DPU O1B  O1B  O 0 1 N N N -0.783 25.281 14.032 2.614  -0.956 -0.726 O1B  DPU 18 
DPU O3B  O3B  O 0 1 N N N 0.073  23.153 12.803 3.407  -2.446 1.290  O3B  DPU 19 
DPU O2A  O2A  O 0 1 N N N 0.165  25.221 11.310 4.408  -2.840 -1.109 O2A  DPU 20 
DPU HA1  1HA  H 0 1 N N N -7.433 28.150 8.949  -5.990 0.787  0.100  HA1  DPU 21 
DPU HA2  2HA  H 0 1 N N N -5.887 29.013 8.919  -5.611 -0.024 -1.438 HA2  DPU 22 
DPU HO1  HO1  H 0 1 N N N -7.148 27.639 5.383  -8.174 -2.172 0.093  HO1  DPU 23 
DPU HB1  1HB  H 0 1 N N N -4.710 26.883 8.236  -3.688 -1.162 -0.365 HB1  DPU 24 
DPU HB2  2HB  H 0 1 N N N -6.291 26.000 8.390  -4.067 -0.351 1.174  HB2  DPU 25 
DPU HG1  1HG  H 0 1 N N N -6.382 26.405 10.709 -3.732 1.855  0.093  HG1  DPU 26 
DPU HG2  2HG  H 0 1 N N N -4.920 27.538 10.629 -3.353 1.044  -1.445 HG2  DPU 27 
DPU HD1  1HD  H 0 1 N N N -3.509 25.578 10.130 -1.429 -0.094 -0.372 HD1  DPU 28 
DPU HD2  2HD  H 0 1 N N N -4.949 24.502 10.241 -1.808 0.717  1.167  HD2  DPU 29 
DPU HE1  1HE  H 0 1 N N N -5.287 25.121 12.583 -1.473 2.923  0.086  HE1  DPU 30 
DPU HE2  2HE  H 0 1 N N N -3.889 26.302 12.498 -1.094 2.112  -1.453 HE2  DPU 31 
DPU HZ   HZ   H 0 1 N N N -2.398 24.451 12.101 0.444  1.697  1.149  HZ   DPU 32 
DPU HH   HH   H 0 1 N N N -3.275 22.909 10.859 1.142  3.322  -1.338 HH   DPU 33 
DPU HS1  1HS  H 0 1 N N N -4.700 21.136 11.868 2.675  2.817  1.253  HS1  DPU 34 
DPU HS2  2HS  H 0 1 N N N -5.517 22.711 12.149 3.086  2.147  -0.344 HS2  DPU 35 
DPU HS3  3HS  H 0 1 N N N -4.603 21.923 13.479 3.188  3.901  -0.062 HS3  DPU 36 
DPU HN1  HN1  H 0 1 N N N -4.231 24.245 14.815 0.654  0.448  -1.482 HN1  DPU 37 
DPU HN21 1HN2 H 0 0 N N N -1.854 22.617 13.364 1.115  5.102  0.189  HN21 DPU 38 
DPU HN22 2HN2 H 0 0 N N N -1.504 21.911 11.934 -0.345 4.415  0.045  HN22 DPU 39 
DPU HO3  HO3  H 0 1 N N N 0.022  22.786 11.928 2.705  -3.068 1.056  HO3  DPU 40 
DPU HO2  HO2  H 0 1 N N N 0.135  26.168 11.379 5.157  -3.278 -0.682 HO2  DPU 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 
DPU CA  C    SING N N 1  
DPU CA  CB   SING N N 2  
DPU CA  HA1  SING N N 3  
DPU CA  HA2  SING N N 4  
DPU C   OI1  SING N N 5  
DPU C   OI2  DOUB N N 6  
DPU OI1 HO1  SING N N 7  
DPU CB  CG   SING N N 8  
DPU CB  HB1  SING N N 9  
DPU CB  HB2  SING N N 10 
DPU CG  CD   SING N N 11 
DPU CG  HG1  SING N N 12 
DPU CG  HG2  SING N N 13 
DPU CD  CE   SING N N 14 
DPU CD  HD1  SING N N 15 
DPU CD  HD2  SING N N 16 
DPU CE  CZ   SING N N 17 
DPU CE  HE1  SING N N 18 
DPU CE  HE2  SING N N 19 
DPU CZ  CH   SING N N 20 
DPU CZ  N1   SING N N 21 
DPU CZ  HZ   SING N N 22 
DPU CH  CS   SING N N 23 
DPU CH  N2   SING N N 24 
DPU CH  HH   SING N N 25 
DPU CS  HS1  SING N N 26 
DPU CS  HS2  SING N N 27 
DPU CS  HS3  SING N N 28 
DPU N1  CN1  SING N N 29 
DPU N1  HN1  SING N N 30 
DPU N2  HN21 SING N N 31 
DPU N2  HN22 SING N N 32 
DPU CN1 O12  DOUB N N 33 
DPU CN1 O1B  SING N N 34 
DPU O2B PB   DOUB N N 35 
DPU PB  O1B  SING N N 36 
DPU PB  O3B  SING N N 37 
DPU PB  O2A  SING N N 38 
DPU O3B HO3  SING N N 39 
DPU O2A HO2  SING N N 40 
# 
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 
DPU SMILES           ACDLabs              10.04 O=C(OP(=O)(O)O)NC(CCCCCC(=O)O)C(N)C                                                                                                                     
DPU InChI            InChI                1.02b InChI=1/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1/f/h12-13,16-17H 
DPU InChIKey         InChI                1.02b UJJZZEABROBUCE-WSHUYFHFDB                                                                                                                               
DPU SMILES_CANONICAL CACTVS               3.341 C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)O[P](O)(O)=O                                                                                                          
DPU SMILES           CACTVS               3.341 C[CH](N)[CH](CCCCCC(O)=O)NC(=O)O[P](O)(O)=O                                                                                                             
DPU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)OP(=O)(O)O)N                                                                                                           
DPU SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(CCCCCC(=O)O)NC(=O)OP(=O)(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 
DPU "SYSTEMATIC NAME" ACDLabs              10.04 "(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid" 
DPU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(7R,8S)-8-amino-7-(phosphonooxycarbonylamino)nonanoic acid"     
# 
