data_A1BNU
# 
_chem_comp.id                                    A1BNU 
_chem_comp.name                                  "N~4~-(2-aminoethyl)-N~4~-methylpyrimidine-2,4-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-08 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        167.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BNU 
_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        9MQU 
_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 
A1BNU C06 C1  C 0 1 Y N N N N N 116.865 118.198 104.019 -0.214 0.156  0.245  C06 A1BNU 1  
A1BNU C08 C2  C 0 1 N N N N N N 118.560 119.879 104.765 0.951  2.333  0.259  C08 A1BNU 2  
A1BNU C10 C3  C 0 1 N N N N N N 115.638 120.922 105.533 2.882  -0.184 -0.721 C10 A1BNU 3  
A1BNU N11 N1  N 0 1 N N N N N N 115.110 122.256 105.521 4.147  -0.890 -0.476 N11 A1BNU 4  
A1BNU C02 C4  C 0 1 Y N N N N N 115.226 116.720 103.462 -2.474 0.091  -0.207 C02 A1BNU 5  
A1BNU C04 C5  C 0 1 Y N N N N N 117.341 115.912 103.805 -1.429 -1.897 0.315  C04 A1BNU 6  
A1BNU C05 C6  C 0 1 Y N N N N N 117.798 117.177 104.071 -0.231 -1.225 0.452  C05 A1BNU 7  
A1BNU C09 C7  C 0 1 N N N N N N 116.247 120.591 104.180 2.226  0.168  0.616  C09 A1BNU 8  
A1BNU N01 N2  N 0 1 N N N N N N 113.850 116.474 103.144 -3.634 0.762  -0.553 N01 A1BNU 9  
A1BNU N03 N3  N 0 1 Y N N N N N 116.076 115.733 103.507 -2.519 -1.219 -0.016 N03 A1BNU 10 
A1BNU N07 N4  N 0 1 N N N N N N 117.235 119.557 104.311 0.965  0.872  0.371  N07 A1BNU 11 
A1BNU N12 N5  N 0 1 Y N N N N N 115.612 117.934 103.719 -1.346 0.773  -0.081 N12 A1BNU 12 
A1BNU H1  H1  H 0 1 N N N N N N 118.638 120.964 104.930 0.794  2.771  1.245  H1  A1BNU 13 
A1BNU H2  H2  H 0 1 N N N N N N 118.764 119.349 105.707 1.905  2.675  -0.142 H2  A1BNU 14 
A1BNU H3  H3  H 0 1 N N N N N N 119.293 119.571 104.005 0.145  2.638  -0.408 H3  A1BNU 15 
A1BNU H4  H4  H 0 1 N N N N N N 114.827 120.211 105.751 3.079  0.731  -1.281 H4  A1BNU 16 
A1BNU H5  H5  H 0 1 N N N N N N 116.413 120.844 106.310 2.214  -0.825 -1.296 H5  A1BNU 17 
A1BNU H6  H6  H 0 1 N N N N N N 114.712 122.465 106.414 3.999  -1.707 0.097  H6  A1BNU 18 
A1BNU H7  H7  H 0 1 N N N N N N 115.846 122.904 105.324 4.599  -1.133 -1.344 H7  A1BNU 19 
A1BNU H9  H9  H 0 1 N N N N N N 118.017 115.070 103.840 -1.476 -2.965 0.469  H9  A1BNU 20 
A1BNU H10 H10 H 0 1 N N N N N N 118.834 117.367 104.309 0.673  -1.755 0.713  H10 A1BNU 21 
A1BNU H11 H11 H 0 1 N N N N N N 116.721 121.493 103.766 2.029  -0.746 1.175  H11 A1BNU 22 
A1BNU H12 H12 H 0 1 N N N N N N 115.453 120.249 103.500 2.895  0.809  1.191  H12 A1BNU 23 
A1BNU H13 H13 H 0 1 N N N N N N 113.714 115.496 102.986 -4.465 0.273  -0.653 H13 A1BNU 24 
A1BNU H14 H14 H 0 1 N N N N N N 113.274 116.772 103.905 -3.614 1.722  -0.695 H14 A1BNU 25 
# 
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 
A1BNU N01 C02 SING N N 1  
A1BNU C02 N03 DOUB Y N 2  
A1BNU C02 N12 SING Y N 3  
A1BNU N03 C04 SING Y N 4  
A1BNU N12 C06 DOUB Y N 5  
A1BNU C04 C05 DOUB Y N 6  
A1BNU C06 C05 SING Y N 7  
A1BNU C06 N07 SING N N 8  
A1BNU C09 N07 SING N N 9  
A1BNU C09 C10 SING N N 10 
A1BNU N07 C08 SING N N 11 
A1BNU N11 C10 SING N N 12 
A1BNU C08 H1  SING N N 13 
A1BNU C08 H2  SING N N 14 
A1BNU C08 H3  SING N N 15 
A1BNU C10 H4  SING N N 16 
A1BNU C10 H5  SING N N 17 
A1BNU N11 H6  SING N N 18 
A1BNU N11 H7  SING N N 19 
A1BNU C04 H9  SING N N 20 
A1BNU C05 H10 SING N N 21 
A1BNU C09 H11 SING N N 22 
A1BNU C09 H12 SING N N 23 
A1BNU N01 H13 SING N N 24 
A1BNU N01 H14 SING N N 25 
# 
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 
A1BNU SMILES           ACDLabs              14.52   "CN(CCN)c1ccnc(N)n1"                                                            
A1BNU InChI            InChI                1.06    "InChI=1S/C7H13N5/c1-12(5-3-8)6-2-4-10-7(9)11-6/h2,4H,3,5,8H2,1H3,(H2,9,10,11)" 
A1BNU InChIKey         InChI                1.06    YHRLGNNOULBZCH-UHFFFAOYSA-N                                                     
A1BNU SMILES_CANONICAL CACTVS               3.385   "CN(CCN)c1ccnc(N)n1"                                                            
A1BNU SMILES           CACTVS               3.385   "CN(CCN)c1ccnc(N)n1"                                                            
A1BNU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(CCN)c1ccnc(n1)N"                                                            
A1BNU SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(CCN)c1ccnc(n1)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 
A1BNU "SYSTEMATIC NAME" ACDLabs              14.52   "N~4~-(2-aminoethyl)-N~4~-methylpyrimidine-2,4-diamine"     
A1BNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}4-(2-azanylethyl)-~{N}4-methyl-pyrimidine-2,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BNU "Create component" 2025-01-08 RCSB 
A1BNU "Initial release"  2025-04-30 RCSB 
# 
