data_A1CG7
# 
_chem_comp.id                                    A1CG7 
_chem_comp.name                                  "7-amino-1-methyl-3-{[(1H-tetrazol-5-yl)amino]methyl}pyrimido[4,5-c]pyridazine-4,5(1H,6H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-19 
_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                        290.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CG7 
_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        9P5I 
_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 
A1CG7 C15 C1  C 0 1 N N N N N N 4.868  6.160 5.398 -2.156 -0.803 -0.003 C15 A1CG7 1  
A1CG7 C17 C2  C 0 1 N N N N N N 6.096  4.556 6.820 -4.448 -0.486 0.000  C17 A1CG7 2  
A1CG7 C20 C3  C 0 1 N N N N N N 3.658  5.072 7.324 -3.129 1.464  0.004  C20 A1CG7 3  
A1CG7 C01 C4  C 0 1 N N N N N N 6.263  7.138 3.546 -1.261 -3.081 0.001  C01 A1CG7 4  
A1CG7 N02 N1  N 0 1 N N N N N N 4.994  7.037 4.248 -1.069 -1.629 -0.001 N02 A1CG7 5  
A1CG7 N03 N2  N 0 1 N N N N N N 3.811  7.742 3.853 0.226  -1.100 -0.001 N03 A1CG7 6  
A1CG7 C04 C5  C 0 1 N N N N N N 2.541  7.675 4.539 0.447  0.181  -0.002 C04 A1CG7 7  
A1CG7 C05 C6  C 0 1 N N N N N N 1.467  8.601 3.991 1.863  0.695  -0.002 C05 A1CG7 8  
A1CG7 N06 N3  N 0 1 N N N N N N 0.196  8.073 4.391 2.794  -0.437 -0.000 N06 A1CG7 9  
A1CG7 C07 C7  C 0 1 Y N N N N N -0.326 7.255 3.348 4.159  -0.210 0.000  C07 A1CG7 10 
A1CG7 N08 N4  N 0 1 Y N N N N N 0.385  6.929 2.259 4.774  0.995  -0.001 N08 A1CG7 11 
A1CG7 N09 N5  N 0 1 Y N N N N N -0.434 6.178 1.496 6.150  0.708  -0.000 N09 A1CG7 12 
A1CG7 N10 N6  N 0 1 Y N N N N N -1.626 6.067 2.113 6.263  -0.576 0.002  N10 A1CG7 13 
A1CG7 N11 N7  N 0 1 Y N N N N N -1.560 6.742 3.289 5.102  -1.126 0.007  N11 A1CG7 14 
A1CG7 C12 C8  C 0 1 N N N N N N 2.376  6.797 5.752 -0.637 1.101  -0.005 C12 A1CG7 15 
A1CG7 O13 O1  O 0 1 N N N N N N 1.325  6.739 6.337 -0.434 2.305  -0.006 O13 A1CG7 16 
A1CG7 C14 C9  C 0 1 N N N N N N 3.608  6.018 6.157 -1.956 0.590  0.000  C14 A1CG7 17 
A1CG7 N16 N8  N 0 1 N N N N N N 6.078  5.483 5.703 -3.401 -1.282 -0.003 N16 A1CG7 18 
A1CG7 N18 N9  N 0 1 N N N N N N 7.295  3.842 7.118 -5.695 -1.047 0.001  N18 A1CG7 19 
A1CG7 N19 N10 N 0 1 N N N N N N 4.887  4.387 7.626 -4.347 0.872  0.004  N19 A1CG7 20 
A1CG7 O21 O2  O 0 1 N N N N N N 2.729  4.869 8.004 -3.014 2.676  0.006  O21 A1CG7 21 
A1CG7 H1  H1  H 0 1 N N N N N N 6.157  7.824 2.693 -1.308 -3.443 -1.027 H1  A1CG7 22 
A1CG7 H2  H2  H 0 1 N N N N N N 7.032  7.523 4.232 -0.427 -3.558 0.516  H2  A1CG7 23 
A1CG7 H3  H3  H 0 1 N N N N N N 6.561  6.144 3.182 -2.192 -3.324 0.514  H3  A1CG7 24 
A1CG7 H4  H4  H 0 1 N N N N N N 1.529  8.639 2.893 2.030  1.301  -0.893 H4  A1CG7 25 
A1CG7 H5  H5  H 0 1 N N N N N N 1.599  9.613 4.401 2.029  1.303  0.887  H5  A1CG7 26 
A1CG7 H6  H6  H 0 1 N N N N N N -0.436 8.826 4.572 2.453  -1.345 0.001  H6  A1CG7 27 
A1CG7 H7  H7  H 0 1 N N N N N N 1.329  7.189 2.055 4.355  1.870  -0.003 H7  A1CG7 28 
A1CG7 H9  H9  H 0 1 N N N N N N 8.113  3.982 6.560 -6.482 -0.480 0.003  H9  A1CG7 29 
A1CG7 H10 H10 H 0 1 N N N N N N 7.318  3.201 7.885 -5.793 -2.012 -0.002 H10 A1CG7 30 
A1CG7 H8  H8  H 0 1 N N N N N N 4.916  3.773 8.415 -5.149 1.417  0.006  H8  A1CG7 31 
# 
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 
A1CG7 N09 N10 DOUB Y N 1  
A1CG7 N09 N08 SING Y N 2  
A1CG7 N10 N11 SING Y N 3  
A1CG7 N08 C07 SING Y N 4  
A1CG7 N11 C07 DOUB Y N 5  
A1CG7 C07 N06 SING N N 6  
A1CG7 C01 N02 SING N N 7  
A1CG7 N03 N02 SING N N 8  
A1CG7 N03 C04 DOUB N N 9  
A1CG7 C05 N06 SING N N 10 
A1CG7 C05 C04 SING N N 11 
A1CG7 N02 C15 SING N N 12 
A1CG7 C04 C12 SING N N 13 
A1CG7 C15 N16 SING N N 14 
A1CG7 C15 C14 DOUB N N 15 
A1CG7 N16 C17 DOUB N N 16 
A1CG7 C12 C14 SING N N 17 
A1CG7 C12 O13 DOUB N N 18 
A1CG7 C14 C20 SING N N 19 
A1CG7 C17 N18 SING N N 20 
A1CG7 C17 N19 SING N N 21 
A1CG7 C20 N19 SING N N 22 
A1CG7 C20 O21 DOUB N N 23 
A1CG7 C01 H1  SING N N 24 
A1CG7 C01 H2  SING N N 25 
A1CG7 C01 H3  SING N N 26 
A1CG7 C05 H4  SING N N 27 
A1CG7 C05 H5  SING N N 28 
A1CG7 N06 H6  SING N N 29 
A1CG7 N08 H7  SING N N 30 
A1CG7 N18 H9  SING N N 31 
A1CG7 N18 H10 SING N N 32 
A1CG7 N19 H8  SING N N 33 
# 
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 
A1CG7 SMILES           ACDLabs              14.52   "O=C1C(=NN(C)C=2N=C(N)NC(=O)C1=2)CNc1nnn[NH]1"                                                                                   
A1CG7 InChI            InChI                1.06    "InChI=1S/C9H10N10O2/c1-19-6-4(7(21)13-8(10)12-6)5(20)3(16-19)2-11-9-14-17-18-15-9/h2H2,1H3,(H3,10,12,13,21)(H2,11,14,15,17,18)" 
A1CG7 InChIKey         InChI                1.06    HPEOIAAOXXIKAO-UHFFFAOYSA-N                                                                                                      
A1CG7 SMILES_CANONICAL CACTVS               3.385   "CN1N=C(CNc2[nH]nnn2)C(=O)C3=C1N=C(N)NC3=O"                                                                                      
A1CG7 SMILES           CACTVS               3.385   "CN1N=C(CNc2[nH]nnn2)C(=O)C3=C1N=C(N)NC3=O"                                                                                      
A1CG7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1C2=C(C(=O)C(=N1)CNc3[nH]nnn3)C(=O)NC(=N2)N"                                                                                  
A1CG7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1C2=C(C(=O)C(=N1)CNc3[nH]nnn3)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 
A1CG7 "SYSTEMATIC NAME" ACDLabs              14.52   "7-amino-1-methyl-3-{[(1H-tetrazol-5-yl)amino]methyl}pyrimido[4,5-c]pyridazine-4,5(1H,6H)-dione"           
A1CG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-azanyl-1-methyl-3-[(1~{H}-1,2,3,4-tetrazol-5-ylamino)methyl]-6~{H}-pyrimido[4,5-c]pyridazine-4,5-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CG7 "Create component" 2025-06-19 RCSB 
A1CG7 "Initial release"  2025-11-05 RCSB 
# 
