data_A1CFM
# 
_chem_comp.id                                    A1CFM 
_chem_comp.name                                  "1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-09 
_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                        191.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CFM 
_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        7IEZ 
_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 
A1CFM C10 C1  C 0 1 Y N N N N N 20.505 1.124  57.347 -2.205 0.447  -1.165 C10 A1CFM 1  
A1CFM N12 N1  N 0 1 Y N N N N N 21.011 -1.014 57.010 -3.771 -0.074 0.265  N12 A1CFM 2  
A1CFM C13 C2  C 0 1 N N N N N N 21.260 -2.357 56.396 -5.084 -0.327 0.864  C13 A1CFM 3  
A1CFM C01 C3  C 0 1 N N N N N N 24.190 -1.321 59.814 2.420  -2.142 -0.471 C01 A1CFM 4  
A1CFM C02 C4  C 0 1 Y N N N N N 24.334 0.143  60.077 2.868  -0.750 -0.107 C02 A1CFM 5  
A1CFM N03 N2  N 0 1 Y N N N N N 25.527 0.837  59.854 4.073  -0.407 0.394  N03 A1CFM 6  
A1CFM N04 N3  N 0 1 Y N N N N N 25.270 2.136  60.217 4.080  0.980  0.590  N04 A1CFM 7  
A1CFM C05 C5  C 0 1 Y N N N N N 23.972 2.297  60.658 2.918  1.451  0.218  C05 A1CFM 8  
A1CFM C06 C6  C 0 1 Y N N N N N 23.331 1.062  60.603 2.136  0.382  -0.231 C06 A1CFM 9  
A1CFM C07 C7  C 0 1 N N N N N N 21.882 0.767  60.953 0.727  0.473  -0.756 C07 A1CFM 10 
A1CFM N08 N4  N 0 1 N N N N N N 20.941 1.124  59.862 -0.214 0.091  0.301  N08 A1CFM 11 
A1CFM C09 C8  C 0 1 Y N N N N N 20.872 0.559  58.609 -1.591 0.098  0.048  C09 A1CFM 12 
A1CFM C11 C9  C 0 1 Y N N N N N 20.595 0.145  56.362 -3.543 0.332  -1.002 C11 A1CFM 13 
A1CFM N14 N5  N 0 1 Y N N N N N 21.184 -0.787 58.364 -2.533 -0.220 0.904  N14 A1CFM 14 
A1CFM H1  H1  H 0 1 N N N N N N 20.205 2.149  57.184 -1.699 0.757  -2.068 H1  A1CFM 15 
A1CFM H2  H2  H 0 1 N N N N N N 21.581 -3.063 57.176 -5.455 0.589  1.326  H2  A1CFM 16 
A1CFM H3  H3  H 0 1 N N N N N N 20.334 -2.723 55.928 -5.780 -0.652 0.091  H3  A1CFM 17 
A1CFM H4  H4  H 0 1 N N N N N N 22.048 -2.271 55.633 -4.994 -1.105 1.622  H4  A1CFM 18 
A1CFM H5  H5  H 0 1 N N N N N N 24.463 -1.885 60.718 2.676  -2.346 -1.511 H5  A1CFM 19 
A1CFM H6  H6  H 0 1 N N N N N N 23.147 -1.544 59.544 2.920  -2.865 0.175  H6  A1CFM 20 
A1CFM H7  H7  H 0 1 N N N N N N 24.853 -1.612 58.986 1.341  -2.222 -0.340 H7  A1CFM 21 
A1CFM H8  H8  H 0 1 N N N N N N 26.387 0.465  59.504 4.805  -1.014 0.586  H8  A1CFM 22 
A1CFM H9  H9  H 0 1 N N N N N N 23.528 3.224  60.990 2.615  2.487  0.249  H9  A1CFM 23 
A1CFM H10 H10 H 0 1 N N N N N N 21.613 1.343  61.851 0.522  1.495  -1.072 H10 A1CFM 24 
A1CFM H11 H11 H 0 1 N N N N N N 21.784 -0.308 61.164 0.611  -0.200 -1.605 H11 A1CFM 25 
A1CFM H12 H12 H 0 1 N N N N N N 21.096 2.098  59.697 0.117  -0.167 1.175  H12 A1CFM 26 
A1CFM H13 H13 H 0 1 N N N N N N 20.385 0.261  55.309 -4.295 0.534  -1.750 H13 A1CFM 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 
A1CFM C11 N12 SING Y N 1  
A1CFM C11 C10 DOUB Y N 2  
A1CFM C13 N12 SING N N 3  
A1CFM N12 N14 SING Y N 4  
A1CFM C10 C09 SING Y N 5  
A1CFM N14 C09 DOUB Y N 6  
A1CFM C09 N08 SING N N 7  
A1CFM C01 C02 SING N N 8  
A1CFM N03 C02 SING Y N 9  
A1CFM N03 N04 SING Y N 10 
A1CFM N08 C07 SING N N 11 
A1CFM C02 C06 DOUB Y N 12 
A1CFM N04 C05 DOUB Y N 13 
A1CFM C06 C05 SING Y N 14 
A1CFM C06 C07 SING N N 15 
A1CFM C10 H1  SING N N 16 
A1CFM C13 H2  SING N N 17 
A1CFM C13 H3  SING N N 18 
A1CFM C13 H4  SING N N 19 
A1CFM C01 H5  SING N N 20 
A1CFM C01 H6  SING N N 21 
A1CFM C01 H7  SING N N 22 
A1CFM N03 H8  SING N N 23 
A1CFM C05 H9  SING N N 24 
A1CFM C07 H10 SING N N 25 
A1CFM C07 H11 SING N N 26 
A1CFM N08 H12 SING N N 27 
A1CFM C11 H13 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 
A1CFM SMILES           ACDLabs              14.52   "Cn1nc(NCc2cn[NH]c2C)cc1"                                                                     
A1CFM InChI            InChI                1.06    "InChI=1S/C9H13N5/c1-7-8(6-11-12-7)5-10-9-3-4-14(2)13-9/h3-4,6H,5H2,1-2H3,(H,10,13)(H,11,12)" 
A1CFM InChIKey         InChI                1.06    CMVXYGAEPZMOKZ-UHFFFAOYSA-N                                                                   
A1CFM SMILES_CANONICAL CACTVS               3.385   "Cn1ccc(NCc2cn[nH]c2C)n1"                                                                     
A1CFM SMILES           CACTVS               3.385   "Cn1ccc(NCc2cn[nH]c2C)n1"                                                                     
A1CFM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cn[nH]1)CNc2ccn(n2)C"                                                                   
A1CFM SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cn[nH]1)CNc2ccn(n2)C"                                                                   
# 
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 
A1CFM "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-3-amine"   
A1CFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[(5-methyl-1~{H}-pyrazol-4-yl)methyl]pyrazol-3-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 
A1CFM "Create component" 2025-06-09 RCSB 
A1CFM "Initial release"  2025-11-05 RCSB 
# 
