data_0HY # _chem_comp.id 0HY _chem_comp.name "methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate" _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 2012-03-19 _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 279.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0HY _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 4D8A _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 0HY O1 O1 O 0 1 N N N -14.212 27.674 3.701 2.969 -2.408 0.247 O1 0HY 1 0HY N1 N1 N 0 1 N N N -16.486 23.528 2.350 5.641 1.314 0.002 N1 0HY 2 0HY C1 C1 C 0 1 N N N -13.839 25.605 4.993 1.906 -0.333 0.063 C1 0HY 3 0HY C2 C2 C 0 1 N N N -14.476 26.339 3.919 3.081 -1.199 0.152 C2 0HY 4 0HY N2 N2 N 0 1 N N N -14.977 23.586 4.289 3.346 1.539 -0.055 N2 0HY 5 0HY C3 C3 C 0 1 N N N -12.903 25.991 9.874 -4.297 0.212 0.133 C3 0HY 6 0HY N3 N3 N 0 1 N N N -12.623 24.053 7.081 -0.279 1.344 -0.119 N3 0HY 7 0HY C4 C4 C 0 1 N N N -12.303 25.306 7.047 -0.497 0.066 -0.022 C4 0HY 8 0HY C5 C5 C 0 1 N N N -14.566 26.413 11.341 -6.657 0.507 0.296 C5 0HY 9 0HY C6 C6 C 0 1 N N N -14.131 24.269 5.114 2.102 1.056 -0.044 C6 0HY 10 0HY C7 C7 C 0 1 N N N -12.877 26.178 5.997 0.589 -0.847 0.076 C7 0HY 11 0HY C8 C8 C 0 1 N N N -11.732 26.612 9.181 -2.887 0.727 -0.001 C8 0HY 12 0HY N4 N4 N 0 1 N N N -13.485 23.559 6.171 1.014 1.876 -0.133 N4 0HY 13 0HY C9 C9 C 0 1 N N N -15.622 24.237 3.231 4.395 0.749 0.020 C9 0HY 14 0HY C10 C10 C 0 1 N N N -10.287 24.777 8.377 -2.154 -1.302 -1.260 C10 0HY 15 0HY N5 N5 N 0 1 N N N -15.357 25.670 3.051 4.297 -0.604 0.126 N5 0HY 16 0HY O2 O2 O 0 1 N N N -12.807 24.856 10.417 -4.502 -0.976 0.212 O2 0HY 17 0HY O3 O3 O 0 1 N N N -13.833 26.752 10.228 -5.326 1.073 0.165 O3 0HY 18 0HY C11 C11 C 0 1 N N R -11.238 25.866 7.974 -1.913 -0.452 -0.011 C11 0HY 19 0HY O4 O4 O 0 1 N N N -12.568 27.511 6.001 0.388 -2.048 0.167 O4 0HY 20 0HY H1 H1 H 0 1 N N N -16.640 22.549 2.482 5.736 2.277 -0.065 H1 0HY 21 0HY H2 H2 H 0 1 N N N -16.939 24.009 1.599 6.429 0.752 0.061 H2 0HY 22 0HY H3 H3 H 0 1 N N N -15.338 27.176 11.518 -7.394 1.309 0.308 H3 0HY 23 0HY H4 H4 H 0 1 N N N -15.046 25.436 11.180 -6.854 -0.155 -0.548 H4 0HY 24 0HY H5 H5 H 0 1 N N N -13.900 26.355 12.215 -6.720 -0.060 1.225 H5 0HY 25 0HY H6 H6 H 0 1 N N N -10.905 26.679 9.903 -2.792 1.286 -0.932 H6 0HY 26 0HY H7 H7 H 0 1 N N N -12.022 27.624 8.861 -2.658 1.381 0.840 H7 0HY 27 0HY H8 H8 H 0 1 N N N -9.519 25.190 9.048 -3.177 -1.677 -1.253 H8 0HY 28 0HY H9 H9 H 0 1 N N N -10.840 23.982 8.898 -1.996 -0.693 -2.151 H9 0HY 29 0HY H10 H10 H 0 1 N N N -9.805 24.361 7.480 -1.459 -2.142 -1.268 H10 0HY 30 0HY H11 H11 H 0 1 N N N -15.804 26.171 2.310 5.101 -1.145 0.179 H11 0HY 31 0HY H12 H12 H 0 1 N N N -10.656 26.585 7.378 -2.070 -1.062 0.879 H12 0HY 32 0HY H14 H14 H 0 1 N N N -13.696 22.584 6.244 1.139 2.835 -0.207 H14 0HY 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 0HY N1 C9 SING N N 1 0HY N5 C9 SING N N 2 0HY N5 C2 SING N N 3 0HY C9 N2 DOUB N N 4 0HY O1 C2 DOUB N N 5 0HY C2 C1 SING N N 6 0HY N2 C6 SING N N 7 0HY C1 C6 DOUB N N 8 0HY C1 C7 SING N N 9 0HY C6 N4 SING N N 10 0HY C7 O4 DOUB N N 11 0HY C7 C4 SING N N 12 0HY N4 N3 SING N N 13 0HY C4 N3 DOUB N N 14 0HY C4 C11 SING N N 15 0HY C11 C10 SING N N 16 0HY C11 C8 SING N N 17 0HY C8 C3 SING N N 18 0HY C3 O3 SING N N 19 0HY C3 O2 DOUB N N 20 0HY O3 C5 SING N N 21 0HY N1 H1 SING N N 22 0HY N1 H2 SING N N 23 0HY C5 H3 SING N N 24 0HY C5 H4 SING N N 25 0HY C5 H5 SING N N 26 0HY C8 H6 SING N N 27 0HY C8 H7 SING N N 28 0HY C10 H8 SING N N 29 0HY C10 H9 SING N N 30 0HY C10 H10 SING N N 31 0HY N5 H11 SING N N 32 0HY C11 H12 SING N N 33 0HY N4 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 0HY SMILES ACDLabs 12.01 "O=C(OC)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C" 0HY InChI InChI 1.03 "InChI=1S/C11H13N5O4/c1-4(3-5(17)20-2)7-8(18)6-9(16-15-7)13-11(12)14-10(6)19/h4H,3H2,1-2H3,(H4,12,13,14,16,18,19)/t4-/m1/s1" 0HY InChIKey InChI 1.03 JEWNFTGWEYCQGA-SCSAIBSYSA-N 0HY SMILES_CANONICAL CACTVS 3.370 "COC(=O)C[C@@H](C)C1=NNC2=C(C(=O)NC(=N2)N)C1=O" 0HY SMILES CACTVS 3.370 "COC(=O)C[CH](C)C1=NNC2=C(C(=O)NC(=N2)N)C1=O" 0HY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC(=N2)N" 0HY SMILES "OpenEye OEToolkits" 1.7.6 "CC(CC(=O)OC)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 0HY "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate" 0HY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl (3R)-3-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-3-yl]butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0HY "Create component" 2012-03-19 RCSB 0HY "Other modification" 2012-03-24 RCSB #