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 
# 
