data_Z25 # _chem_comp.id Z25 _chem_comp.name "3-(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 2012-03-23 _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 251.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z25 _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 4DB7 _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 Z25 O3 O3 O 0 1 N N N -14.274 28.595 9.407 5.006 -1.037 0.004 O3 Z25 1 Z25 C9 C9 C 0 1 N N N -13.109 28.159 9.735 4.801 0.153 0.005 C9 Z25 2 Z25 O4 O4 O 0 1 N N N -12.165 29.021 9.845 5.832 1.012 0.003 O4 Z25 3 Z25 C8 C8 C 0 1 N N N -12.759 26.687 9.581 3.386 0.674 0.002 C8 Z25 4 Z25 C7 C7 C 0 1 N N N -12.080 26.306 8.293 2.409 -0.504 -0.002 C7 Z25 5 Z25 C5 C5 C 0 1 N N N -12.950 25.792 7.156 0.995 0.017 -0.006 C5 Z25 6 Z25 C6 C6 C 0 1 N N N -13.496 26.618 6.135 -0.093 -0.899 -0.004 C6 Z25 7 Z25 O2 O2 O 0 1 N N N -13.226 27.972 6.120 0.105 -2.103 -0.004 O2 Z25 8 Z25 C3 C3 C 0 1 N N N -14.371 25.990 5.153 -1.410 -0.382 -0.001 C3 Z25 9 Z25 C4 C4 C 0 1 N N N -14.993 26.673 4.093 -2.586 -1.249 0.001 C4 Z25 10 Z25 O1 O1 O 0 1 N N N -14.748 28.010 3.919 -2.478 -2.463 0.001 O1 Z25 11 Z25 N4 N4 N 0 1 N N N -13.285 24.497 7.156 0.780 1.299 -0.005 N4 Z25 12 Z25 N3 N3 N 0 1 N N N -14.105 23.917 6.266 -0.513 1.834 -0.007 N3 Z25 13 Z25 C2 C2 C 0 1 N N N -14.683 24.607 5.279 -1.603 1.012 -0.000 C2 Z25 14 Z25 N2 N2 N 0 1 N N N -15.497 23.978 4.380 -2.846 1.497 0.002 N2 Z25 15 Z25 C1 C1 C 0 1 N N N -16.020 24.675 3.355 -3.897 0.706 0.003 C1 Z25 16 Z25 N5 N5 N 0 1 N N N -16.877 23.990 2.451 -5.141 1.273 0.005 N5 Z25 17 Z25 N1 N1 N 0 1 N N N -15.827 26.016 3.233 -3.802 -0.652 0.003 N1 Z25 18 Z25 H1 H1 H 0 1 N N N -12.504 29.888 9.655 6.721 0.631 0.001 H1 Z25 19 Z25 H2 H2 H 0 1 N N N -13.692 26.109 9.654 3.220 1.280 0.892 H2 Z25 20 Z25 H3 H3 H 0 1 N N N -12.090 26.411 10.410 3.225 1.282 -0.888 H3 Z25 21 Z25 H4 H4 H 0 1 N N N -11.349 25.518 8.528 2.576 -1.111 -0.893 H4 Z25 22 Z25 H5 H5 H 0 1 N N N -11.552 27.198 7.924 2.571 -1.112 0.887 H5 Z25 23 Z25 H7 H7 H 0 1 N N N -17.075 23.019 2.588 -5.234 2.239 0.005 H7 Z25 24 Z25 H8 H8 H 0 1 N N N -17.282 24.479 1.678 -5.931 0.710 0.005 H8 Z25 25 Z25 H9 H9 H 0 1 N N N -16.297 26.523 2.511 -4.607 -1.193 0.004 H9 Z25 26 Z25 H6 H6 H 0 1 N N N -14.289 22.937 6.344 -0.635 2.796 -0.007 H6 Z25 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 Z25 N5 C1 SING N N 1 Z25 N1 C1 SING N N 2 Z25 N1 C4 SING N N 3 Z25 C1 N2 DOUB N N 4 Z25 O1 C4 DOUB N N 5 Z25 C4 C3 SING N N 6 Z25 N2 C2 SING N N 7 Z25 C3 C2 DOUB N N 8 Z25 C3 C6 SING N N 9 Z25 C2 N3 SING N N 10 Z25 O2 C6 DOUB N N 11 Z25 C6 C5 SING N N 12 Z25 N3 N4 SING N N 13 Z25 C5 N4 DOUB N N 14 Z25 C5 C7 SING N N 15 Z25 C7 C8 SING N N 16 Z25 O3 C9 DOUB N N 17 Z25 C8 C9 SING N N 18 Z25 C9 O4 SING N N 19 Z25 O4 H1 SING N N 20 Z25 C8 H2 SING N N 21 Z25 C8 H3 SING N N 22 Z25 C7 H4 SING N N 23 Z25 C7 H5 SING N N 24 Z25 N5 H7 SING N N 25 Z25 N5 H8 SING N N 26 Z25 N1 H9 SING N N 27 Z25 N3 H6 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 Z25 SMILES ACDLabs 12.01 "O=C(O)CCC1=NNC=2N=C(NC(=O)C=2C1=O)N" Z25 InChI InChI 1.03 "InChI=1S/C9H9N5O4/c10-9-11-7-5(8(18)12-9)6(17)3(13-14-7)1-2-4(15)16/h1-2H2,(H,15,16)(H4,10,11,12,14,17,18)" Z25 InChIKey InChI 1.03 CGUTUVAIFLDCOT-UHFFFAOYSA-N Z25 SMILES_CANONICAL CACTVS 3.370 "NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CCC(O)=O" Z25 SMILES CACTVS 3.370 "NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CCC(O)=O" Z25 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)N" Z25 SMILES "OpenEye OEToolkits" 1.7.6 "C(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 Z25 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid" Z25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[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 Z25 "Create component" 2012-01-20 RCSB #