data_0J2 # _chem_comp.id 0J2 _chem_comp.name "(3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 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 265.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0J2 _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 4D8Z _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 0J2 C1 C1 C 0 1 N N N -28.114 -2.269 44.933 -3.229 0.814 0.057 C1 0J2 1 0J2 C2 C2 C 0 1 N N N -27.431 -3.822 46.692 -2.550 -1.219 -1.226 C2 0J2 2 0J2 C3 C3 C 0 1 N N N -29.236 -1.406 44.467 -4.647 0.326 0.204 C3 0J2 3 0J2 O1 O1 O 0 1 N N N -30.429 -1.673 44.810 -5.659 1.207 0.254 O1 0J2 4 0J2 O2 O2 O 0 1 N N N -28.974 -0.476 43.652 -4.874 -0.858 0.276 O2 0J2 5 0J2 N1 N1 N 0 1 N N N -27.336 -0.712 47.204 -0.611 1.381 -0.087 N1 0J2 6 0J2 N2 N2 N 0 1 N N N -27.297 0.315 48.103 0.693 1.888 -0.112 N2 0J2 7 0J2 O3 O3 O 0 1 N N N -31.207 -1.151 50.551 2.567 -2.436 0.218 O3 0J2 8 0J2 C4 C4 C 0 1 N N R -28.394 -2.747 46.315 -2.278 -0.383 0.026 C4 0J2 9 0J2 N3 N3 N 0 1 N N N -28.771 2.877 51.927 5.308 1.235 -0.027 N3 0J2 10 0J2 C5 C5 C 0 1 N N N -30.207 -0.230 50.361 2.701 -1.229 0.131 C5 0J2 11 0J2 C6 C6 C 0 1 N N N -29.266 -0.407 49.298 1.543 -0.339 0.056 C6 0J2 12 0J2 N4 N4 N 0 1 N N N -30.062 0.850 51.237 3.929 -0.658 0.099 N4 0J2 13 0J2 C7 C7 C 0 1 N N N -28.252 0.483 49.156 1.765 1.046 -0.042 C7 0J2 14 0J2 C8 C8 C 0 1 N N N -28.296 -1.603 47.266 -0.853 0.107 0.004 C8 0J2 15 0J2 C9 C9 C 0 1 N N N -29.326 -1.507 48.316 0.216 -0.828 0.080 C9 0J2 16 0J2 N5 N5 N 0 1 N N N -28.071 1.548 49.995 3.019 1.505 -0.065 N5 0J2 17 0J2 O4 O4 O 0 1 N N N -30.352 -2.419 48.319 -0.007 -2.025 0.165 O4 0J2 18 0J2 C10 C10 C 0 1 N N N -28.954 1.771 51.056 4.052 0.694 0.002 C10 0J2 19 0J2 H1 H1 H 0 1 N N N -28.013 -3.133 44.260 -3.133 1.379 -0.871 H1 0J2 20 0J2 H2 H2 H 0 1 N N N -27.179 -1.689 44.928 -2.977 1.457 0.901 H2 0J2 21 0J2 H3 H3 H 0 1 N N N -27.647 -4.167 47.714 -3.580 -1.573 -1.210 H3 0J2 22 0J2 H4 H4 H 0 1 N N N -27.530 -4.665 45.992 -2.391 -0.606 -2.113 H4 0J2 23 0J2 H5 H5 H 0 1 N N N -26.405 -3.427 46.648 -1.872 -2.072 -1.248 H5 0J2 24 0J2 H6 H6 H 0 1 N N N -31.026 -1.082 44.367 -6.551 0.847 0.349 H6 0J2 25 0J2 H7 H7 H 0 1 N N N -29.415 -3.155 46.352 -2.437 -0.997 0.914 H7 0J2 26 0J2 H8 H8 H 0 1 N N N -28.006 3.504 51.784 5.422 2.196 -0.096 H8 0J2 27 0J2 H9 H9 H 0 1 N N N -29.408 3.029 52.683 6.086 0.657 0.021 H9 0J2 28 0J2 H10 H10 H 0 1 N N N -30.715 0.987 51.981 4.722 -1.214 0.147 H10 0J2 29 0J2 H11 H11 H 0 1 N N N -26.561 0.987 48.021 0.836 2.845 -0.181 H11 0J2 30 # 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 0J2 O2 C3 DOUB N N 1 0J2 C3 O1 SING N N 2 0J2 C3 C1 SING N N 3 0J2 C1 C4 SING N N 4 0J2 C4 C2 SING N N 5 0J2 C4 C8 SING N N 6 0J2 N1 C8 DOUB N N 7 0J2 N1 N2 SING N N 8 0J2 C8 C9 SING N N 9 0J2 N2 C7 SING N N 10 0J2 C9 O4 DOUB N N 11 0J2 C9 C6 SING N N 12 0J2 C7 C6 DOUB N N 13 0J2 C7 N5 SING N N 14 0J2 C6 C5 SING N N 15 0J2 N5 C10 DOUB N N 16 0J2 C5 O3 DOUB N N 17 0J2 C5 N4 SING N N 18 0J2 C10 N4 SING N N 19 0J2 C10 N3 SING N N 20 0J2 C1 H1 SING N N 21 0J2 C1 H2 SING N N 22 0J2 C2 H3 SING N N 23 0J2 C2 H4 SING N N 24 0J2 C2 H5 SING N N 25 0J2 O1 H6 SING N N 26 0J2 C4 H7 SING N N 27 0J2 N3 H8 SING N N 28 0J2 N3 H9 SING N N 29 0J2 N4 H10 SING N N 30 0J2 N2 H11 SING N N 31 # 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 0J2 SMILES ACDLabs 12.01 "O=C(O)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C" 0J2 InChI InChI 1.03 "InChI=1S/C10H11N5O4/c1-3(2-4(16)17)6-7(18)5-8(15-14-6)12-10(11)13-9(5)19/h3H,2H2,1H3,(H,16,17)(H4,11,12,13,15,18,19)/t3-/m1/s1" 0J2 InChIKey InChI 1.03 KXEAQLNQKVKEGT-GSVOUGTGSA-N 0J2 SMILES_CANONICAL CACTVS 3.370 "C[C@H](CC(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O" 0J2 SMILES CACTVS 3.370 "C[CH](CC(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O" 0J2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)N" 0J2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)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 0J2 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid" 0J2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-3-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-3-yl]butanoic 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 0J2 "Create component" 2012-01-20 RCSB #