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 PEPTIDE-LIKE _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 2023-11-03 _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 ? _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 Corina _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 Y Y N 19.926 33.268 27.674 1.994 0.348 1.475 N ODA 1 ODA CA CA C 0 1 N N S Y N N 19.130 32.085 27.848 1.429 1.509 0.773 CA ODA 2 ODA CB CB C 0 1 N N N N N N 17.716 32.229 27.282 2.403 1.947 -0.420 CB ODA 3 ODA CG CG C 0 1 N N N N N N 17.014 30.910 27.144 1.980 0.742 -1.379 CG ODA 4 ODA CD CD C 0 1 N N N N N N 17.334 29.926 28.278 1.940 -0.505 -0.566 CD ODA 5 ODA OE1 OE1 O 0 1 N N N N N N 16.463 29.708 29.143 2.986 -1.076 -0.337 OE1 ODA 6 ODA NE2 NE2 N 0 1 N N N N N N 18.564 29.373 28.315 0.852 -1.010 -0.093 NE2 ODA 7 ODA C2 C C 0 1 N N N Y N N 19.924 31.006 27.106 0.112 1.148 0.178 C ODA 8 ODA O2 O O 0 1 N N N N N N 20.813 31.293 26.279 -0.668 2.048 -0.051 O ODA 9 ODA N2 N2 N 0 1 N N N Y N N 19.626 29.747 27.394 -0.257 -0.053 -0.111 N2 ODA 10 ODA CA2 CA2 C 0 1 N N S Y N N 20.384 28.677 26.756 -1.579 -0.546 -0.452 CA2 ODA 11 ODA CB2 CB2 C 0 1 N N N N N N 20.709 27.561 27.766 -1.840 -1.871 0.272 CB2 ODA 12 ODA CG2 CG2 C 0 1 N N N N N N 19.563 27.168 28.675 -0.732 -2.866 -0.085 CG2 ODA 13 ODA CD2 CD2 C 0 1 N N N N N N 18.981 28.402 29.339 0.607 -2.336 0.440 CD2 ODA 14 ODA C C2 C 0 1 N N N Y N Y 19.720 28.131 25.499 -2.614 0.466 -0.033 C2 ODA 15 ODA O O2 O 0 1 N N N Y N Y 18.516 28.259 25.324 -2.509 1.035 1.027 O2 ODA 16 ODA OXT OXT O 0 1 N Y N Y N Y 20.528 27.676 24.548 -3.654 0.735 -0.839 OXT ODA 17 ODA H H H 0 1 N N N Y Y N 20.836 33.118 28.061 2.932 0.539 1.791 H ODA 18 ODA H2 H2 H 0 1 N Y N Y Y N 20.008 33.474 26.699 1.403 0.068 2.243 H2 ODA 19 ODA HA HA1 H 0 1 N N N Y N N 18.968 31.853 28.911 1.305 2.337 1.471 HA1 ODA 20 ODA HB2 HB2 H 0 1 N N N N N N 17.131 32.865 27.963 2.137 2.919 -0.836 HB2 ODA 21 ODA HB3 HB3 H 0 1 N N N N N N 17.785 32.693 26.287 3.454 1.900 -0.135 HB3 ODA 22 ODA HG2 HG2 H 0 1 N N N N N N 15.930 31.096 27.147 0.995 0.936 -1.802 HG2 ODA 23 ODA HG3 HG3 H 0 1 N N N N N N 17.328 30.452 26.194 2.712 0.635 -2.180 HG3 ODA 24 ODA HA2 HA2 H 0 1 N N N Y N N 21.331 29.121 26.415 -1.641 -0.703 -1.528 HA2 ODA 25 ODA HB23 HB23 H 0 0 N N N N N N 21.003 26.668 27.194 -1.846 -1.703 1.349 HB23 ODA 26 ODA HB22 HB22 H 0 0 N N N N N N 21.533 27.916 28.402 -2.805 -2.273 -0.040 HB22 ODA 27 ODA HG23 HG23 H 0 0 N N N N N N 18.781 26.672 28.081 -0.946 -3.831 0.373 HG23 ODA 28 ODA HG22 HG22 H 0 0 N N N N N N 19.933 26.479 29.449 -0.679 -2.980 -1.168 HG22 ODA 29 ODA HD22 HD22 H 0 0 N N N N N N 19.743 28.860 29.986 1.409 -3.005 0.129 HD22 ODA 30 ODA HD23 HD23 H 0 0 N N N N N N 18.108 28.113 29.943 0.576 -2.289 1.528 HD23 ODA 31 ODA HXT HXT H 0 1 N Y N Y N Y 20.022 27.485 23.767 -4.292 1.392 -0.528 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 C2 SING N N 5 ODA CA HA 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 C2 O2 DOUB N N 17 ODA C2 N2 SING N N 18 ODA N2 CA2 SING N N 19 ODA CA2 CB2 SING N N 20 ODA CA2 C 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 C O DOUB N N 31 ODA C 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 12.01 "O=C(O)C2N1C(=O)C(N)CCC(=O)N1CCC2" ODA SMILES_CANONICAL CACTVS 3.370 "N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(O)=O" ODA SMILES CACTVS 3.370 "N[CH]1CCC(=O)N2CCC[CH](N2C1=O)C(O)=O" ODA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1C[C@H](N2C(=O)[C@H](CCC(=O)N2C1)N)C(=O)O" ODA SMILES "OpenEye OEToolkits" 1.7.0 "C1CC(N2C(=O)C(CCC(=O)N2C1)N)C(=O)O" ODA InChI InChI 1.03 "InChI=1S/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" ODA InChIKey InChI 1.03 NWQJXXUYZOCKFS-BQBZGAKWSA-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 ODA "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,9S)-9-amino-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid" ODA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1S,9S)-9-azanyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ODA "Create component" 1999-10-14 PDBJ ODA "Modify descriptor" 2011-06-04 RCSB ODA "Modify backbone" 2023-11-03 PDBE #