data_0J4 # _chem_comp.id 0J4 _chem_comp.name "(2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-20 _chem_comp.pdbx_modified_date 2012-03-30 _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 251.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0J4 _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 4DAF _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 0J4 O1 O1 O 0 1 N N N -14.569 27.782 3.859 -1.640 -2.484 -0.452 O1 Z19 1 0J4 C4 C4 C 0 1 N N N -14.745 26.393 4.055 -1.962 -1.331 -0.231 C4 Z19 2 0J4 N1 N1 N 0 1 N N N -15.444 25.688 3.151 -3.253 -0.994 0.002 N1 Z19 3 0J4 C1 C1 C 0 1 N N N -15.605 24.367 3.250 -3.588 0.303 0.247 C1 Z19 4 0J4 N5 N5 N 0 1 N N N -16.348 23.649 2.258 -4.901 0.605 0.479 N5 Z19 5 0J4 N2 N2 N 0 1 N N N -15.088 23.703 4.291 -2.706 1.278 0.270 N2 Z19 6 0J4 C2 C2 C 0 1 N N N -14.381 24.335 5.243 -1.408 1.055 0.052 C2 Z19 7 0J4 C3 C3 C 0 1 N N N -14.187 25.710 5.149 -0.970 -0.257 -0.203 C3 Z19 8 0J4 C6 C6 C 0 1 N N N -13.426 26.319 6.200 0.406 -0.497 -0.428 C6 Z19 9 0J4 O2 O2 O 0 1 N N N -13.202 27.697 6.238 0.813 -1.625 -0.657 O2 Z19 10 0J4 N3 N3 N 0 1 N N N -13.879 23.634 6.235 -0.493 2.068 0.076 N3 Z19 11 0J4 N4 N4 N 0 1 N N N -13.174 24.190 7.206 0.862 1.807 -0.155 N4 Z19 12 0J4 C5 C5 C 0 1 N N N -12.933 25.498 7.222 1.303 0.605 -0.382 C5 Z19 13 0J4 C7 C7 C 0 1 N N R -12.128 26.104 8.385 2.774 0.381 -0.618 C7 Z19 14 0J4 C10 C10 C 0 1 N N N -10.845 26.717 7.853 3.499 1.729 -0.639 C10 Z19 15 0J4 C8 C8 C 0 1 N N N -12.782 27.184 9.179 3.336 -0.473 0.489 C8 Z19 16 0J4 O4 O4 O 0 1 N N N -13.879 26.972 9.751 4.637 -0.804 0.488 O4 Z19 17 0J4 O3 O3 O 0 1 N N N -12.342 28.331 9.130 2.615 -0.861 1.378 O3 Z19 18 0J4 H1 H1 H 0 1 N N N -16.476 22.661 2.347 -5.570 -0.098 0.467 H1 Z19 19 0J4 H2 H2 H 0 1 N N N -16.738 24.135 1.476 -5.164 1.522 0.655 H2 Z19 20 0J4 H5 H5 H 0 1 N N N -11.857 25.286 9.069 2.917 -0.123 -1.574 H5 Z19 21 0J4 H6 H6 H 0 1 N N N -10.272 27.149 8.686 4.563 1.567 -0.810 H6 Z19 22 0J4 H7 H7 H 0 1 N N N -10.244 25.939 7.359 3.092 2.347 -1.440 H7 Z19 23 0J4 H8 H8 H 0 1 N N N -11.089 27.507 7.127 3.356 2.233 0.317 H8 Z19 24 0J4 H9 H9 H 0 1 N N N -14.227 27.791 10.083 4.951 -1.354 1.219 H9 Z19 25 0J4 H4 H4 H 0 1 N N N -15.858 26.169 2.378 -3.940 -1.678 -0.005 H4 Z19 26 0J4 H3 H3 H 0 1 N N N -14.035 22.647 6.256 -0.784 2.976 0.255 H3 Z19 27 # 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 0J4 N5 C1 SING N N 1 0J4 N1 C1 SING N N 2 0J4 N1 C4 SING N N 3 0J4 C1 N2 DOUB N N 4 0J4 O1 C4 DOUB N N 5 0J4 C4 C3 SING N N 6 0J4 N2 C2 SING N N 7 0J4 C3 C2 DOUB N N 8 0J4 C3 C6 SING N N 9 0J4 C2 N3 SING N N 10 0J4 C6 O2 DOUB N N 11 0J4 C6 C5 SING N N 12 0J4 N3 N4 SING N N 13 0J4 N4 C5 DOUB N N 14 0J4 C5 C7 SING N N 15 0J4 C10 C7 SING N N 16 0J4 C7 C8 SING N N 17 0J4 O3 C8 DOUB N N 18 0J4 C8 O4 SING N N 19 0J4 N5 H1 SING N N 20 0J4 N5 H2 SING N N 21 0J4 C7 H5 SING N N 22 0J4 C10 H6 SING N N 23 0J4 C10 H7 SING N N 24 0J4 C10 H8 SING N N 25 0J4 O4 H9 SING N N 26 0J4 N1 H4 SING N N 27 0J4 N3 H3 SING N N 28 # 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 0J4 SMILES ACDLabs 12.01 "O=C(O)C(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C" 0J4 InChI InChI 1.03 "InChI=1S/C9H9N5O4/c1-2(8(17)18)4-5(15)3-6(14-13-4)11-9(10)12-7(3)16/h2H,1H3,(H,17,18)(H4,10,11,12,14,15,16)/t2-/m1/s1" 0J4 InChIKey InChI 1.03 GMTZUGVMBRNPHI-UWTATZPHSA-N 0J4 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O" 0J4 SMILES CACTVS 3.370 "C[CH](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O" 0J4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O" 0J4 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C1=NNC2=C(C1=O)C(=O)NC(=N2)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 0J4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid" 0J4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-3-yl]propanoic 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 0J4 "Create component" 2012-01-20 RCSB #