data_A1CG3
# 
_chem_comp.id                                    A1CG3 
_chem_comp.name                                  "(2S)-2-(7-amino-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                               "C9 H9 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-17 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        251.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CG3 
_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        9P4A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1CG3 C13  C1 C 0 1 N N N N N N 0.395  -6.147 29.152 3.337  -0.471 -0.486 C13  A1CG3 1  
A1CG3 C02  C2 C 0 1 N N N N N N 5.663  -1.258 27.871 -3.589 0.303  -0.243 C02  A1CG3 2  
A1CG3 C05  C3 C 0 1 N N N N N N 4.274  -2.886 29.243 -1.408 1.054  -0.058 C05  A1CG3 3  
A1CG3 C06  C4 C 0 1 N N N N N N 3.116  -2.606 28.411 -0.970 -0.257 0.202  C06  A1CG3 4  
A1CG3 C07  C5 C 0 1 N N N N N N 3.253  -1.621 27.279 -1.961 -1.332 0.223  C07  A1CG3 5  
A1CG3 C09  C6 C 0 1 N N N N N N 1.840  -3.296 28.701 0.405  -0.497 0.428  C09  A1CG3 6  
A1CG3 C11  C7 C 0 1 N N N N N N 1.753  -4.256 29.841 1.302  0.605  0.384  C11  A1CG3 7  
A1CG3 C12  C8 C 0 1 N N S N N N 0.457  -4.988 30.145 2.774  0.381  0.622  C12  A1CG3 8  
A1CG3 C16  C9 C 0 1 N N N N N N 0.388  -5.437 31.605 3.497  1.729  0.646  C16  A1CG3 9  
A1CG3 N01  N1 N 0 1 N N N N N N 4.508  -0.969 27.028 -3.253 -0.993 0.000  N01  A1CG3 10 
A1CG3 N03  N2 N 0 1 N N N N N N 6.928  -0.608 27.640 -4.904 0.607  -0.464 N03  A1CG3 11 
A1CG3 N04  N3 N 0 1 N N N N N N 5.543  -2.221 28.966 -2.706 1.278  -0.270 N04  A1CG3 12 
A1CG3 N17  N4 N 0 1 N N N N N N 2.929  -4.541 30.672 0.863  1.805  0.142  N17  A1CG3 13 
A1CG3 N18  N5 N 0 1 N N N N N N 4.185  -3.857 30.385 -0.492 2.066  -0.085 N18  A1CG3 14 
A1CG3 O08  O1 O 0 1 N N N N N N 2.333  -1.364 26.584 -1.638 -2.486 0.443  O08  A1CG3 15 
A1CG3 O10  O2 O 0 1 N N N N N N 0.889  -3.082 28.035 0.813  -1.625 0.655  O10  A1CG3 16 
A1CG3 O14  O3 O 0 1 N N N N N N -0.609 -6.269 28.389 4.638  -0.802 -0.483 O14  A1CG3 17 
A1CG3 O15  O4 O 0 1 N N N N N N 1.361  -6.959 29.087 2.616  -0.862 -1.374 O15  A1CG3 18 
A1CG3 H121 H1 H 0 0 N N N N N N -0.386 -4.310 29.946 2.915  -0.124 1.577  H121 A1CG3 19 
A1CG3 H161 H2 H 0 0 N N N N N N 0.437  -4.557 32.263 3.356  2.235  -0.309 H161 A1CG3 20 
A1CG3 H162 H3 H 0 0 N N N N N N -0.557 -5.972 31.780 3.090  2.346  1.447  H162 A1CG3 21 
A1CG3 H163 H4 H 0 0 N N N N N N 1.234  -6.106 31.823 4.562  1.567  0.817  H163 A1CG3 22 
A1CG3 H011 H5 H 0 0 N N N N N N 4.590  -0.316 26.275 -3.942 -1.676 0.014  H011 A1CG3 23 
A1CG3 H031 H6 H 0 0 N N N N N N 7.712  -0.817 28.225 -5.573 -0.095 -0.445 H031 A1CG3 24 
A1CG3 H032 H7 H 0 0 N N N N N N 7.022  0.052  26.895 -5.167 1.524  -0.639 H032 A1CG3 25 
A1CG3 H181 H8 H 0 0 N N N N N N 4.990  -4.035 30.951 -0.783 2.974  -0.264 H181 A1CG3 26 
A1CG3 H1   H9 H 0 1 N N N N N N -0.487 -7.021 27.822 4.953  -1.350 -1.214 H1   A1CG3 27 
# 
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 
A1CG3 C02 N01  SING N N 1  
A1CG3 N03 C02  SING N N 2  
A1CG3 N04 C02  DOUB N N 3  
A1CG3 C05 N04  SING N N 4  
A1CG3 C06 C05  DOUB N N 5  
A1CG3 O08 C07  DOUB N N 6  
A1CG3 C07 C06  SING N N 7  
A1CG3 C09 C06  SING N N 8  
A1CG3 O10 C09  DOUB N N 9  
A1CG3 C11 C09  SING N N 10 
A1CG3 O14 C13  SING N N 11 
A1CG3 O15 C13  DOUB N N 12 
A1CG3 C13 C12  SING N N 13 
A1CG3 C16 C12  SING N N 14 
A1CG3 C12 C11  SING N N 15 
A1CG3 N17 C11  DOUB N N 16 
A1CG3 N18 N17  SING N N 17 
A1CG3 N01 C07  SING N N 18 
A1CG3 C05 N18  SING N N 19 
A1CG3 C12 H121 SING N N 20 
A1CG3 C16 H161 SING N N 21 
A1CG3 C16 H162 SING N N 22 
A1CG3 C16 H163 SING N N 23 
A1CG3 N01 H011 SING N N 24 
A1CG3 N03 H031 SING N N 25 
A1CG3 N03 H032 SING N N 26 
A1CG3 N18 H181 SING N N 27 
A1CG3 O14 H1   SING N N 28 
# 
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 
A1CG3 SMILES           ACDLabs              14.52   "O=C(O)C(C)C1=NNC=2N=C(N)NC(=O)C=2C1=O"                                                                                 
A1CG3 InChI            InChI                1.06    "InChI=1S/C9H9N5O4/c1-2(8(17)18)4-5(15)3-6(14-13-4)11-9(10)12-7(3)16/h2H,1H3,(H,17,18)(H4,10,11,12,14,15,16)/t2-/m0/s1" 
A1CG3 InChIKey         InChI                1.06    GMTZUGVMBRNPHI-REOHCLBHSA-N                                                                                             
A1CG3 SMILES_CANONICAL CACTVS               3.385   "C[C@H](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O"                                                                            
A1CG3 SMILES           CACTVS               3.385   "C[CH](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O"                                                                             
A1CG3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O"                                                                           
A1CG3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O"                                                                                
# 
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 
A1CG3 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid"           
A1CG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-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 
A1CG3 "Create component" 2025-06-17 RCSB 
A1CG3 "Initial release"  2025-11-05 RCSB 
# 
