data_ODA
# 
_chem_comp.id                                    ODA 
_chem_comp.name                                  "9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPINE-1-CARBOXYLIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H15 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-14 
_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                        241.244 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     ODA 
_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        1D5Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
ODA N    N    N 0 1 N N N 19.926 33.268 27.674 -0.369 1.456  -2.043 N    ODA 1  
ODA CA   CA   C 0 1 N N S 19.130 32.085 27.848 -1.508 0.727  -1.469 CA   ODA 2  
ODA CB   CB   C 0 1 N N N 17.716 32.229 27.282 -1.903 -0.505 -2.417 CB   ODA 3  
ODA CG   CG   C 0 1 N N N 17.014 30.910 27.144 -0.667 -1.400 -1.956 CG   ODA 4  
ODA CD   CD   C 0 1 N N N 17.334 29.926 28.278 0.536  -0.521 -1.934 CD   ODA 5  
ODA OE1  OE1  O 0 1 N N N 16.463 29.708 29.143 1.039  -0.183 -2.984 OE1  ODA 6  
ODA NE2  NE2  N 0 1 N N N 18.564 29.373 28.315 1.056  -0.110 -0.825 NE2  ODA 7  
ODA C    C    C 0 1 N N N 19.924 31.006 27.106 -1.131 0.153  -0.143 C    ODA 8  
ODA O    O    O 0 1 N N N 20.813 31.293 26.279 -2.035 -0.086 0.629  O    ODA 9  
ODA N2   N2   N 0 1 N N N 19.626 29.747 27.394 0.068  -0.112 0.257  N2   ODA 10 
ODA CA2  CA2  C 0 1 N N S 20.384 28.677 26.756 0.521  -0.445 1.594  CA2  ODA 11 
ODA CB2  CB2  C 0 1 N N N 20.709 27.561 27.766 1.851  0.256  1.884  CB2  ODA 12 
ODA CG2  CG2  C 0 1 N N N 19.563 27.168 28.675 2.869  -0.133 0.808  CG2  ODA 13 
ODA CD2  CD2  C 0 1 N N N 18.981 28.402 29.339 2.385  0.387  -0.549 CD2  ODA 14 
ODA C2   C2   C 0 1 N N N 19.720 28.131 25.499 -0.510 0.003  2.597  C2   ODA 15 
ODA O2   O2   O 0 1 N N N 18.516 28.259 25.324 -1.063 1.069  2.459  O2   ODA 16 
ODA OXT  OXT  O 0 1 N Y N 20.528 27.676 24.548 -0.815 -0.780 3.643  OXT  ODA 17 
ODA H    1HN  H 0 1 N N N 20.868 33.172 28.051 -0.194 2.244  -1.437 H    ODA 18 
ODA H2   2HN  H 0 1 N Y N 19.457 34.083 28.067 -0.679 1.832  -2.926 H2   ODA 19 
ODA HA1  1HA  H 0 1 N N N 18.966 31.849 28.925 -2.360 1.398  -1.356 HA1  ODA 20 
ODA HB2  1HB  H 0 1 N N N 17.112 32.943 27.889 -2.862 -0.947 -2.145 HB2  ODA 21 
ODA HB3  2HB  H 0 1 N N N 17.726 32.781 26.313 -1.857 -0.247 -3.475 HB3  ODA 22 
ODA HG2  1HG  H 0 1 N N N 15.912 31.056 27.047 -0.851 -1.800 -0.959 HG2  ODA 23 
ODA HG3  2HG  H 0 1 N N N 17.227 30.450 26.150 -0.517 -2.217 -2.662 HG3  ODA 24 
ODA HA2  1HA2 H 0 1 N N N 21.343 29.127 26.410 0.656  -1.524 1.673  HA2  ODA 25 
ODA HB23 1HB2 H 0 0 N N N 21.104 26.663 27.234 2.220  -0.050 2.863  HB23 ODA 26 
ODA HB22 2HB2 H 0 0 N N N 21.603 27.838 28.371 1.704  1.336  1.872  HB22 ODA 27 
ODA HG23 1HG2 H 0 0 N N N 18.785 26.577 28.136 2.961  -1.219 0.770  HG23 ODA 28 
ODA HG22 2HG2 H 0 0 N N N 19.866 26.396 29.420 3.837  0.307  1.044  HG22 ODA 29 
ODA HD22 1HD2 H 0 0 N N N 19.684 28.850 30.078 3.067  0.050  -1.329 HD22 ODA 30 
ODA HD23 2HD2 H 0 0 N N N 18.150 28.148 30.038 2.367  1.477  -0.532 HD23 ODA 31 
ODA HXT  HXT  H 0 1 N Y N 20.113 27.335 23.763 -1.477 -0.492 4.286  HXT  ODA 32 
# 
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 
ODA N   CA   SING N N 1  
ODA N   H    SING N N 2  
ODA N   H2   SING N N 3  
ODA CA  CB   SING N N 4  
ODA CA  C    SING N N 5  
ODA CA  HA1  SING N N 6  
ODA CB  CG   SING N N 7  
ODA CB  HB2  SING N N 8  
ODA CB  HB3  SING N N 9  
ODA CG  CD   SING N N 10 
ODA CG  HG2  SING N N 11 
ODA CG  HG3  SING N N 12 
ODA CD  OE1  DOUB N N 13 
ODA CD  NE2  SING N N 14 
ODA NE2 N2   SING N N 15 
ODA NE2 CD2  SING N N 16 
ODA C   O    DOUB N N 17 
ODA C   N2   SING N N 18 
ODA N2  CA2  SING N N 19 
ODA CA2 CB2  SING N N 20 
ODA CA2 C2   SING N N 21 
ODA CA2 HA2  SING N N 22 
ODA CB2 CG2  SING N N 23 
ODA CB2 HB23 SING N N 24 
ODA CB2 HB22 SING N N 25 
ODA CG2 CD2  SING N N 26 
ODA CG2 HG23 SING N N 27 
ODA CG2 HG22 SING N N 28 
ODA CD2 HD22 SING N N 29 
ODA CD2 HD23 SING N N 30 
ODA C2  O2   DOUB N N 31 
ODA C2  OXT  SING N N 32 
ODA OXT HXT  SING N N 33 
# 
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 
ODA SMILES           ACDLabs              10.04 "O=C1N2N(C(=O)C(N)CC1)C(C(=O)O)CCC2"                                                                              
ODA InChI            InChI                1.02b "InChI=1/C10H15N3O4/c11-6-3-4-8(14)12-5-1-2-7(10(16)17)13(12)9(6)15/h6-7H,1-5,11H2,(H,16,17)/t6-,7-/m0/s1/f/h16H" 
ODA InChIKey         InChI                1.02b NWQJXXUYZOCKFS-TWPPIHRQDN                                                                                         
ODA SMILES_CANONICAL CACTVS               3.341 "N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(O)=O"                                                                          
ODA SMILES           CACTVS               3.341 "N[CH]1CCC(=O)N2CCC[CH](N2C1=O)C(O)=O"                                                                            
ODA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@H](N2C(=O)[C@H](CCC(=O)N2C1)N)C(=O)O"                                                                      
ODA SMILES           "OpenEye OEToolkits" 1.5.0 "C1CC(N2C(=O)C(CCC(=O)N2C1)N)C(=O)O"                                                                              
# 
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 
ODA "SYSTEMATIC NAME" ACDLabs              10.04 "(1S,9S)-9-amino-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid"              
ODA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,9S)-9-amino-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid" 
# 
