data_A1CFT
# 
_chem_comp.id                                    A1CFT 
_chem_comp.name                                  "1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 F 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                        191.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CFT 
_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        7IF4 
_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 
A1CFT C13 C1  C 0 1 Y N N N N N 16.795 -0.933 53.291 -1.333 1.556  -0.032 C13 A1CFT 1  
A1CFT C02 C2  C 0 1 N N N N N N 16.152 2.686  53.020 -4.176 -0.649 -0.429 C02 A1CFT 2  
A1CFT C03 C3  C 0 1 Y N N N N N 16.658 1.311  53.314 -2.836 0.025  -0.280 C03 A1CFT 3  
A1CFT C05 C4  C 0 1 Y N N N N N 17.860 -0.398 54.014 -0.676 0.368  -0.116 C05 A1CFT 4  
A1CFT C06 C5  C 0 1 Y N N N N N 18.928 -1.098 54.711 0.787  0.159  -0.051 C06 A1CFT 5  
A1CFT C07 C6  C 0 1 Y N N N N N 18.793 -2.411 55.138 1.317  -1.128 -0.158 C07 A1CFT 6  
A1CFT C08 C7  C 0 1 Y N N N N N 19.790 -3.084 55.816 2.682  -1.316 -0.096 C08 A1CFT 7  
A1CFT C09 C8  C 0 1 Y N N N N N 20.973 -2.413 56.074 3.527  -0.231 0.073  C09 A1CFT 8  
A1CFT C11 C9  C 0 1 Y N N N N N 21.178 -1.101 55.680 3.006  1.048  0.180  C11 A1CFT 9  
A1CFT C12 C10 C 0 1 Y N N N N N 20.145 -0.466 54.999 1.643  1.249  0.113  C12 A1CFT 10 
A1CFT F10 F1  F 0 1 N N N N N N 21.955 -3.040 56.729 4.863  -0.422 0.133  F10 A1CFT 11 
A1CFT N01 N1  N 0 1 N N N N N N 16.900 3.401  51.996 -4.748 -0.902 0.900  N01 A1CFT 12 
A1CFT N04 N2  N 0 1 Y N N N N N 17.756 0.992  54.014 -1.640 -0.602 -0.274 N04 A1CFT 13 
A1CFT N14 N3  N 0 1 Y N N N N N 16.041 0.149  52.842 -2.645 1.308  -0.130 N14 A1CFT 14 
A1CFT H1  H1  H 0 1 N N N N N N 16.594 -1.979 53.114 -0.878 2.527  0.095  H1  A1CFT 15 
A1CFT H2  H2  H 0 1 N N N N N N 16.195 3.273  53.949 -4.847 -0.002 -0.995 H2  A1CFT 16 
A1CFT H3  H3  H 0 1 N N N N N N 15.107 2.603  52.687 -4.051 -1.594 -0.957 H3  A1CFT 17 
A1CFT H4  H4  H 0 1 N N N N N N 17.868 -2.929 54.931 0.659  -1.974 -0.289 H4  A1CFT 18 
A1CFT H5  H5  H 0 1 N N N N N N 19.651 -4.106 56.136 3.092  -2.312 -0.179 H5  A1CFT 19 
A1CFT H6  H6  H 0 1 N N N N N N 22.105 -0.590 55.894 3.669  1.891  0.312  H6  A1CFT 20 
A1CFT H7  H7  H 0 1 N N N N N N 20.287 0.556  54.679 1.239  2.247  0.192  H7  A1CFT 21 
A1CFT H8  H8  H 0 1 N N N N N N 16.499 4.307  51.861 -4.814 -0.049 1.434  H8  A1CFT 22 
A1CFT H9  H9  H 0 1 N N N N N N 17.852 3.498  52.286 -5.647 -1.354 0.827  H9  A1CFT 23 
A1CFT H11 H11 H 0 1 N N N N N N 18.384 1.633  54.455 -1.488 -1.556 -0.367 H11 A1CFT 24 
# 
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 
A1CFT N01 C02 SING N N 1  
A1CFT N14 C13 SING Y N 2  
A1CFT N14 C03 DOUB Y N 3  
A1CFT C02 C03 SING N N 4  
A1CFT C13 C05 DOUB Y N 5  
A1CFT C03 N04 SING Y N 6  
A1CFT C05 N04 SING Y N 7  
A1CFT C05 C06 SING N N 8  
A1CFT C06 C12 DOUB Y N 9  
A1CFT C06 C07 SING Y N 10 
A1CFT C12 C11 SING Y N 11 
A1CFT C07 C08 DOUB Y N 12 
A1CFT C11 C09 DOUB Y N 13 
A1CFT C08 C09 SING Y N 14 
A1CFT C09 F10 SING N N 15 
A1CFT C13 H1  SING N N 16 
A1CFT C02 H2  SING N N 17 
A1CFT C02 H3  SING N N 18 
A1CFT C07 H4  SING N N 19 
A1CFT C08 H5  SING N N 20 
A1CFT C11 H6  SING N N 21 
A1CFT C12 H7  SING N N 22 
A1CFT N01 H8  SING N N 23 
A1CFT N01 H9  SING N N 24 
A1CFT N04 H11 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 
A1CFT SMILES           ACDLabs              14.52   "NCc1ncc([NH]1)c1ccc(F)cc1"                                                         
A1CFT InChI            InChI                1.06    "InChI=1S/C10H10FN3/c11-8-3-1-7(2-4-8)9-6-13-10(5-12)14-9/h1-4,6H,5,12H2,(H,13,14)" 
A1CFT InChIKey         InChI                1.06    AJSVWOCYSPNHEA-UHFFFAOYSA-N                                                         
A1CFT SMILES_CANONICAL CACTVS               3.385   "NCc1[nH]c(cn1)c2ccc(F)cc2"                                                         
A1CFT SMILES           CACTVS               3.385   "NCc1[nH]c(cn1)c2ccc(F)cc2"                                                         
A1CFT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2cnc([nH]2)CN)F"                                                         
A1CFT SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2cnc([nH]2)CN)F"                                                         
# 
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 
A1CFT "SYSTEMATIC NAME" ACDLabs              14.52   "1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]methanamine"  
A1CFT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[5-(4-fluorophenyl)-1~{H}-imidazol-2-yl]methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CFT "Create component" 2025-06-09 RCSB 
A1CFT "Initial release"  2025-11-05 RCSB 
# 
