data_A1CFY
# 
_chem_comp.id                                    A1CFY 
_chem_comp.name                                  2-propylpyrimidin-4-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-09 
_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                        137.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CFY 
_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        7IF9 
_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 
A1CFY C01 C1  C 0 1 N N N N N N 20.621 -2.141 56.105 3.996  -0.475 -0.232 C01 A1CFY 1  
A1CFY C02 C2  C 0 1 N N N N N N 21.896 -1.357 56.418 2.528  -0.226 -0.585 C02 A1CFY 2  
A1CFY C03 C3  C 0 1 N N N N N N 22.676 -1.987 57.597 1.726  -0.002 0.699  C03 A1CFY 3  
A1CFY C04 C4  C 0 1 Y N N N N N 22.246 -1.417 58.967 0.280  0.243  0.352  C04 A1CFY 4  
A1CFY N05 N1  N 0 1 Y N N N N N 21.436 -2.224 59.732 -0.125 1.478  0.132  N05 A1CFY 5  
A1CFY C06 C5  C 0 1 Y N N N N N 21.056 -1.718 60.936 -1.388 1.737  -0.176 C06 A1CFY 6  
A1CFY C07 C6  C 0 1 Y N N N N N 21.439 -0.459 61.413 -2.288 0.693  -0.266 C07 A1CFY 7  
A1CFY C08 C7  C 0 1 Y N N N N N 22.280 0.300  60.558 -1.825 -0.603 -0.027 C08 A1CFY 8  
A1CFY N09 N2  N 0 1 N N N N N N 22.710 1.541  60.952 -2.688 -1.684 -0.105 N09 A1CFY 9  
A1CFY N10 N3  N 0 1 Y N N N N N 22.701 -0.172 59.309 -0.542 -0.783 0.271  N10 A1CFY 10 
A1CFY H1  H1  H 0 1 N N N N N N 20.095 -1.665 55.264 4.394  0.390  0.299  H1  A1CFY 11 
A1CFY H2  H2  H 0 1 N N N N N N 20.883 -3.175 55.836 4.073  -1.357 0.402  H2  A1CFY 12 
A1CFY H3  H3  H 0 1 N N N N N N 19.968 -2.147 56.990 4.567  -0.634 -1.147 H3  A1CFY 13 
A1CFY H4  H4  H 0 1 N N N N N N 22.540 -1.351 55.526 2.451  0.657  -1.219 H4  A1CFY 14 
A1CFY H5  H5  H 0 1 N N N N N N 21.625 -0.324 56.681 2.130  -1.090 -1.116 H5  A1CFY 15 
A1CFY H6  H6  H 0 1 N N N N N N 22.499 -3.073 57.596 1.803  -0.885 1.334  H6  A1CFY 16 
A1CFY H7  H7  H 0 1 N N N N N N 23.749 -1.790 57.455 2.124  0.863  1.230  H7  A1CFY 17 
A1CFY H8  H8  H 0 1 N N N N N N 20.419 -2.325 61.563 -1.710 2.753  -0.353 H8  A1CFY 18 
A1CFY H9  H9  H 0 1 N N N N N N 21.114 -0.088 62.374 -3.323 0.874  -0.515 H9  A1CFY 19 
A1CFY H10 H10 H 0 1 N N N N N N 23.291 1.934  60.240 -3.622 -1.544 -0.328 H10 A1CFY 20 
A1CFY H11 H11 H 0 1 N N N N N N 21.920 2.135  61.103 -2.359 -2.580 0.062  H11 A1CFY 21 
# 
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 
A1CFY C01 C02 SING N N 1  
A1CFY C02 C03 SING N N 2  
A1CFY C03 C04 SING N N 3  
A1CFY C04 N10 DOUB Y N 4  
A1CFY C04 N05 SING Y N 5  
A1CFY N10 C08 SING Y N 6  
A1CFY N05 C06 DOUB Y N 7  
A1CFY C08 N09 SING N N 8  
A1CFY C08 C07 DOUB Y N 9  
A1CFY C06 C07 SING Y N 10 
A1CFY C01 H1  SING N N 11 
A1CFY C01 H2  SING N N 12 
A1CFY C01 H3  SING N N 13 
A1CFY C02 H4  SING N N 14 
A1CFY C02 H5  SING N N 15 
A1CFY C03 H6  SING N N 16 
A1CFY C03 H7  SING N N 17 
A1CFY C06 H8  SING N N 18 
A1CFY C07 H9  SING N N 19 
A1CFY N09 H10 SING N N 20 
A1CFY N09 H11 SING N N 21 
# 
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 
A1CFY SMILES           ACDLabs              14.52   "CCCc1nc(N)ccn1"                                                       
A1CFY InChI            InChI                1.06    "InChI=1S/C7H11N3/c1-2-3-7-9-5-4-6(8)10-7/h4-5H,2-3H2,1H3,(H2,8,9,10)" 
A1CFY InChIKey         InChI                1.06    BTMCCOMLYMKBFL-UHFFFAOYSA-N                                            
A1CFY SMILES_CANONICAL CACTVS               3.385   "CCCc1nccc(N)n1"                                                       
A1CFY SMILES           CACTVS               3.385   "CCCc1nccc(N)n1"                                                       
A1CFY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCc1nccc(n1)N"                                                       
A1CFY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCc1nccc(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 
A1CFY "SYSTEMATIC NAME" ACDLabs              14.52   2-propylpyrimidin-4-amine 
A1CFY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 2-propylpyrimidin-4-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CFY "Create component" 2025-06-09 RCSB 
A1CFY "Initial release"  2025-11-05 RCSB 
# 
