data_0J5 # _chem_comp.id 0J5 _chem_comp.name "(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 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 2012-03-23 _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 237.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0J5 _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 4DAI _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 0J5 O4 O4 O 0 1 N N N -13.568 26.855 9.848 -5.195 0.074 0.006 O4 Z23 1 0J5 C8 C8 C 0 1 N N N -12.528 27.150 9.194 -3.892 -0.246 0.003 C8 Z23 2 0J5 O3 O3 O 0 1 N N N -12.043 28.313 9.179 -3.554 -1.406 0.002 O3 Z23 3 0J5 C7 C7 C 0 1 N N N -11.848 26.054 8.376 -2.849 0.843 -0.001 C7 Z23 4 0J5 C5 C5 C 0 1 N N N -12.739 25.509 7.264 -1.476 0.223 -0.005 C5 Z23 5 0J5 C6 C6 C 0 1 N N N -13.240 26.378 6.140 -0.325 1.059 -0.003 C6 Z23 6 0J5 O2 O2 O 0 1 N N N -12.943 27.588 6.080 -0.437 2.274 -0.003 O2 Z23 7 0J5 C3 C3 C 0 1 N N N -14.117 25.720 5.098 0.952 0.449 -0.001 C3 Z23 8 0J5 C4 C4 C 0 1 N N N -14.719 26.400 3.896 2.187 1.231 0.001 C4 Z23 9 0J5 O1 O1 O 0 1 N N N -14.528 27.608 3.667 2.165 2.449 0.001 O1 Z23 10 0J5 N4 N4 N 0 1 N N N -13.097 24.185 7.280 -1.352 -1.071 -0.004 N4 Z23 11 0J5 N3 N3 N 0 1 N N N -13.926 23.568 6.295 -0.101 -1.696 -0.007 N3 Z23 12 0J5 C2 C2 C 0 1 N N N -14.429 24.250 5.248 1.045 -0.954 -0.000 C2 Z23 13 0J5 N2 N2 N 0 1 N N N -15.226 23.641 4.312 2.251 -1.526 0.001 N2 Z23 14 0J5 C1 C1 C 0 1 N N N -15.742 24.321 3.244 3.355 -0.812 0.002 C1 Z23 15 0J5 N5 N5 N 0 1 N N N -16.520 23.648 2.364 4.556 -1.466 0.003 N5 Z23 16 0J5 N1 N1 N 0 1 N N N -15.496 25.659 3.043 3.356 0.549 0.003 N1 Z23 17 0J5 H1 H1 H 0 1 N N N -13.891 27.628 10.296 -5.827 -0.659 0.009 H1 Z23 18 0J5 H2 H2 H 0 1 N N N -11.581 25.227 9.050 -2.972 1.460 -0.891 H2 Z23 19 0J5 H3 H3 H 0 1 N N N -10.935 26.468 7.924 -2.967 1.461 0.889 H3 Z23 20 0J5 H5 H5 H 0 1 N N N -16.706 22.675 2.503 4.580 -2.436 0.004 H5 Z23 21 0J5 H6 H6 H 0 1 N N N -16.909 24.124 1.575 5.384 -0.961 0.004 H6 Z23 22 0J5 H7 H7 H 0 1 N N N -15.899 26.108 2.245 4.198 1.032 0.003 H7 Z23 23 0J5 H4 H4 H 0 1 N N N -14.141 22.596 6.386 -0.047 -2.665 -0.007 H4 Z23 24 # 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 0J5 N5 C1 SING N N 1 0J5 N1 C1 SING N N 2 0J5 N1 C4 SING N N 3 0J5 C1 N2 DOUB N N 4 0J5 O1 C4 DOUB N N 5 0J5 C4 C3 SING N N 6 0J5 N2 C2 SING N N 7 0J5 C3 C2 DOUB N N 8 0J5 C3 C6 SING N N 9 0J5 C2 N3 SING N N 10 0J5 O2 C6 DOUB N N 11 0J5 C6 C5 SING N N 12 0J5 N3 N4 SING N N 13 0J5 C5 N4 DOUB N N 14 0J5 C5 C7 SING N N 15 0J5 C7 C8 SING N N 16 0J5 O3 C8 DOUB N N 17 0J5 C8 O4 SING N N 18 0J5 O4 H1 SING N N 19 0J5 C7 H2 SING N N 20 0J5 C7 H3 SING N N 21 0J5 N5 H5 SING N N 22 0J5 N5 H6 SING N N 23 0J5 N1 H7 SING N N 24 0J5 N3 H4 SING N N 25 # 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 0J5 SMILES ACDLabs 12.01 "O=C(O)CC1=NNC=2N=C(NC(=O)C=2C1=O)N" 0J5 InChI InChI 1.03 "InChI=1S/C8H7N5O4/c9-8-10-6-4(7(17)11-8)5(16)2(12-13-6)1-3(14)15/h1H2,(H,14,15)(H4,9,10,11,13,16,17)" 0J5 InChIKey InChI 1.03 JZIQGOZPIKSBKV-UHFFFAOYSA-N 0J5 SMILES_CANONICAL CACTVS 3.370 "NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CC(O)=O" 0J5 SMILES CACTVS 3.370 "NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CC(O)=O" 0J5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O" 0J5 SMILES "OpenEye OEToolkits" 1.7.6 "C(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 0J5 "SYSTEMATIC NAME" ACDLabs 12.01 "(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid" 0J5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-3-yl]ethanoic 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 0J5 "Create component" 2012-01-20 RCSB #