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 
# 
