data_Z17 # _chem_comp.id Z17 _chem_comp.name "(3R)-3-(7-amino-1-methyl-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 "C11 H13 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 279.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z17 _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 4D9P _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 Z17 C1 C1 C 0 1 N N N -28.982 -2.571 44.539 -3.263 0.702 0.077 C1 Z17 1 Z17 C2 C2 C 0 1 N N N -29.854 -1.496 43.953 -4.690 0.238 0.212 C2 Z17 2 Z17 C3 C3 C 0 1 N N N -30.231 -1.637 48.034 0.150 -1.005 0.079 C3 Z17 3 Z17 N1 N1 N 0 1 N N N -29.560 2.768 51.643 5.281 0.962 0.001 N1 Z17 4 Z17 N2 N2 N 0 1 N N N -30.829 0.721 50.996 3.866 -0.906 0.094 N2 Z17 5 Z17 C4 C4 C 0 1 N N N -27.237 1.143 47.468 0.922 3.147 -0.142 C4 Z17 6 Z17 C5 C5 C 0 1 N N N -29.291 -1.760 46.893 -0.901 -0.049 0.016 C5 Z17 7 Z17 C6 C6 C 0 1 N N N -28.815 -4.199 46.342 -2.619 -1.321 -1.241 C6 Z17 8 Z17 O1 O1 O 0 1 N N N -31.203 -2.580 48.163 -0.095 -2.199 0.142 O1 Z17 9 Z17 N3 N3 N 0 1 N N N -28.374 -0.839 46.778 -0.634 1.222 -0.052 N3 Z17 10 Z17 O2 O2 O 0 1 N N N -29.290 -0.522 43.367 -4.939 -0.943 0.262 O2 Z17 11 Z17 C7 C7 C 0 1 N N N -29.751 1.667 50.769 4.015 0.445 0.022 C7 Z17 12 Z17 O3 O3 O 0 1 N N N -32.028 -1.263 50.393 2.471 -2.660 0.182 O3 Z17 13 Z17 N4 N4 N 0 1 N N N -28.926 1.475 49.662 2.997 1.276 -0.028 N4 Z17 14 Z17 O4 O4 O 0 1 N N N -31.127 -1.544 44.114 -5.685 1.137 0.275 O4 Z17 15 Z17 C8 C8 C 0 1 N N N -29.125 0.406 48.821 1.735 0.841 -0.012 C8 Z17 16 Z17 C9 C9 C 0 1 N N N -30.125 -0.522 49.019 1.487 -0.542 0.061 C9 Z17 17 Z17 N5 N5 N 0 1 N N N -28.283 0.180 47.678 0.678 1.704 -0.065 N5 Z17 18 Z17 C10 C10 C 0 1 N N N -31.011 -0.365 50.145 2.628 -1.454 0.117 C10 Z17 19 Z17 C11 C11 C 0 1 N N R -29.459 -2.916 45.916 -2.334 -0.513 0.027 C11 Z17 20 Z17 H1 H1 H 0 1 N N N -29.028 -3.466 43.902 -3.154 1.280 -0.841 H1 Z17 21 Z17 H2 H2 H 0 1 N N N -27.944 -2.211 44.592 -3.001 1.324 0.932 H2 Z17 22 Z17 H3 H3 H 0 1 N N N -28.824 3.422 51.470 6.048 0.369 0.038 H3 Z17 23 Z17 H4 H4 H 0 1 N N N -30.162 2.890 52.432 5.412 1.922 -0.050 H4 Z17 24 Z17 H5 H5 H 0 1 N N N -31.447 0.851 51.772 4.648 -1.478 0.130 H5 Z17 25 Z17 H6 H6 H 0 1 N N N -26.664 0.872 46.569 -0.031 3.674 -0.182 H6 Z17 26 Z17 H7 H7 H 0 1 N N N -27.679 2.141 47.334 1.480 3.469 0.737 H7 Z17 27 Z17 H8 H8 H 0 1 N N N -26.567 1.153 48.341 1.498 3.370 -1.040 H8 Z17 28 Z17 H9 H9 H 0 1 N N N -29.158 -4.464 47.353 -2.446 -0.695 -2.117 H9 Z17 29 Z17 H10 H10 H 0 1 N N N -29.092 -4.999 45.640 -1.957 -2.186 -1.277 H10 Z17 30 Z17 H11 H11 H 0 1 N N N -27.722 -4.077 46.346 -3.656 -1.656 -1.233 H11 Z17 31 Z17 H13 H13 H 0 1 N N N -31.524 -0.768 43.737 -6.584 0.791 0.361 H13 Z17 32 Z17 H14 H14 H 0 1 N N N -30.539 -3.110 45.841 -2.507 -1.139 0.903 H14 Z17 33 # 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 Z17 O2 C2 DOUB N N 1 Z17 C2 O4 SING N N 2 Z17 C2 C1 SING N N 3 Z17 C1 C11 SING N N 4 Z17 C11 C6 SING N N 5 Z17 C11 C5 SING N N 6 Z17 N3 C5 DOUB N N 7 Z17 N3 N5 SING N N 8 Z17 C5 C3 SING N N 9 Z17 C4 N5 SING N N 10 Z17 N5 C8 SING N N 11 Z17 C3 O1 DOUB N N 12 Z17 C3 C9 SING N N 13 Z17 C8 C9 DOUB N N 14 Z17 C8 N4 SING N N 15 Z17 C9 C10 SING N N 16 Z17 N4 C7 DOUB N N 17 Z17 C10 O3 DOUB N N 18 Z17 C10 N2 SING N N 19 Z17 C7 N2 SING N N 20 Z17 C7 N1 SING N N 21 Z17 C1 H1 SING N N 22 Z17 C1 H2 SING N N 23 Z17 N1 H3 SING N N 24 Z17 N1 H4 SING N N 25 Z17 N2 H5 SING N N 26 Z17 C4 H6 SING N N 27 Z17 C4 H7 SING N N 28 Z17 C4 H8 SING N N 29 Z17 C6 H9 SING N N 30 Z17 C6 H10 SING N N 31 Z17 C6 H11 SING N N 32 Z17 O4 H13 SING N N 33 Z17 C11 H14 SING N N 34 # 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 Z17 SMILES ACDLabs 12.01 "O=C(O)CC(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C" Z17 InChI InChI 1.03 "InChI=1S/C11H13N5O4/c1-4(3-5(17)18)7-8(19)6-9(16(2)15-7)13-11(12)14-10(6)20/h4H,3H2,1-2H3,(H,17,18)(H3,12,13,14,20)/t4-/m1/s1" Z17 InChIKey InChI 1.03 SXWJQNIIWHUAJQ-SCSAIBSYSA-N Z17 SMILES_CANONICAL CACTVS 3.370 "C[C@H](CC(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O" Z17 SMILES CACTVS 3.370 "C[CH](CC(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O" Z17 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CC(=O)O)C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C" Z17 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CC(=O)O)C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C" # 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 Z17 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid" Z17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-3-[7-azanyl-1-methyl-4,5-bis(oxidanylidene)-6H-pyrimido[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 Z17 "Create component" 2012-01-20 RCSB #