data_B52 # _chem_comp.id B52 _chem_comp.name "(2R)-2-(7-amino-1-methyl-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 "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 2009-04-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 B52 _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 3H21 _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 B52 C2 C2 C 0 1 N N N -62.949 60.138 137.363 -1.385 0.820 0.009 C2 B52 1 B52 C3 C3 C 0 1 N N N -64.274 60.208 139.345 -3.541 0.002 0.209 C3 B52 2 B52 C4 C4 C 0 1 N N N -63.256 58.151 138.831 -1.857 -1.592 -0.194 C4 B52 3 B52 C1 C1 C 0 1 N N N -62.646 58.720 137.616 -0.903 -0.484 -0.204 C1 B52 4 B52 O18 O18 O 0 1 N N N -62.326 56.663 133.634 4.720 -0.812 0.502 O18 B52 5 B52 C17 C17 C 0 1 N N N -61.051 56.760 133.898 3.408 -0.526 0.492 C17 B52 6 B52 O19 O19 O 0 1 N N N -60.274 55.759 133.753 2.701 -0.906 1.395 O19 B52 7 B52 C15 C15 C 0 1 N N R -60.375 58.059 134.402 2.818 0.268 -0.644 C15 B52 8 B52 C16 C16 C 0 1 N N N -58.945 57.750 134.826 3.495 1.639 -0.714 C16 B52 9 B52 C11 C11 C 0 1 N N N -61.212 58.714 135.462 1.339 0.449 -0.416 C11 B52 10 B52 C12 C12 C 0 1 N N N -61.769 57.984 136.657 0.481 -0.684 -0.421 C12 B52 11 B52 O13 O13 O 0 1 N N N -61.503 56.785 136.852 0.927 -1.804 -0.609 O13 B52 12 B52 N3 N3 N 0 1 N N N -61.545 60.024 135.328 0.859 1.641 -0.214 N3 B52 13 B52 N4 N4 N 0 1 N N N -62.381 60.762 136.216 -0.505 1.863 0.002 N4 B52 14 B52 C14 C14 C 0 1 N N N -62.696 62.187 135.947 -0.992 3.227 0.224 C14 B52 15 B52 O4 O4 O 0 1 N N N -63.050 56.968 139.141 -1.494 -2.741 -0.373 O4 B52 16 B52 N1 N1 N 0 1 N N N -63.746 60.804 138.260 -2.691 1.007 0.208 N1 B52 17 B52 N6 N6 N 0 1 N N N -65.057 60.927 140.158 -4.866 0.268 0.419 N6 B52 18 B52 N2 N2 N 0 1 N N N -64.036 58.926 139.593 -3.161 -1.289 0.011 N2 B52 19 B52 H15 H15 H 0 1 N N N -60.307 58.802 133.593 2.978 -0.264 -1.581 H15 B52 20 B52 H16 H16 H 0 1 N N N -58.306 57.676 133.934 3.335 2.171 0.223 H16 B52 21 B52 H16A H16A H 0 0 N N N -58.574 58.555 135.477 4.564 1.508 -0.879 H16A B52 22 B52 H16B H16B H 0 0 N N N -58.923 56.796 135.373 3.068 2.213 -1.536 H16B B52 23 B52 H14 H14 H 0 1 N N N -62.774 62.732 136.899 -0.971 3.452 1.290 H14 B52 24 B52 H14A H14A H 0 0 N N N -61.896 62.630 135.336 -0.354 3.932 -0.309 H14A B52 25 B52 H14B H14B H 0 0 N N N -63.652 62.255 135.407 -2.015 3.312 -0.145 H14B B52 26 B52 HN6 HN6 H 0 1 N N N -65.377 60.360 140.917 -5.161 1.181 0.563 HN6 B52 27 B52 HN6A HN6A H 0 0 N N N -65.289 61.891 140.026 -5.511 -0.456 0.425 HN6A B52 28 B52 HN2 HN2 H 0 1 N N N -64.465 58.515 140.397 -3.825 -1.996 0.021 HN2 B52 29 B52 H11 H11 H 0 1 N N N -62.523 55.781 133.343 5.052 -1.324 1.252 H11 B52 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 B52 C2 C1 DOUB N N 1 B52 C2 N4 SING N N 2 B52 C2 N1 SING N N 3 B52 C3 N1 DOUB N N 4 B52 C3 N6 SING N N 5 B52 C3 N2 SING N N 6 B52 C4 C1 SING N N 7 B52 C4 O4 DOUB N N 8 B52 C4 N2 SING N N 9 B52 C1 C12 SING N N 10 B52 O18 C17 SING N N 11 B52 C17 O19 DOUB N N 12 B52 C17 C15 SING N N 13 B52 C15 C16 SING N N 14 B52 C15 C11 SING N N 15 B52 C15 H15 SING N N 16 B52 C16 H16 SING N N 17 B52 C16 H16A SING N N 18 B52 C16 H16B SING N N 19 B52 C11 C12 SING N N 20 B52 C11 N3 DOUB N N 21 B52 C12 O13 DOUB N N 22 B52 N3 N4 SING N N 23 B52 N4 C14 SING N N 24 B52 C14 H14 SING N N 25 B52 C14 H14A SING N N 26 B52 C14 H14B SING N N 27 B52 N6 HN6 SING N N 28 B52 N6 HN6A SING N N 29 B52 N2 HN2 SING N N 30 B52 O18 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 B52 SMILES ACDLabs 10.04 "O=C(O)C(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C" B52 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O" B52 SMILES CACTVS 3.341 "C[CH](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O" B52 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O" B52 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O" B52 InChI InChI 1.03 "InChI=1S/C10H11N5O4/c1-3(9(18)19)5-6(16)4-7(15(2)14-5)12-10(11)13-8(4)17/h3H,1-2H3,(H,18,19)(H3,11,12,13,17)/t3-/m1/s1" B52 InChIKey InChI 1.03 XUKTUWRGSZSUGO-GSVOUGTGSA-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 B52 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid" B52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(7-amino-1-methyl-4,5-dioxo-6H-pyridazino[6,5-d]pyrimidin-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 B52 "Create component" 2009-04-24 RCSB B52 "Modify descriptor" 2011-06-04 RCSB #