data_A1CFX
# 
_chem_comp.id                                    A1CFX 
_chem_comp.name                                  "3-{[(pyridin-2-yl)amino]methyl}phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2 O" 
_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                        200.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CFX 
_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        7IF8 
_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 
A1CFX C10 C1  C 0 1 Y N N N N N 25.329 3.401  59.551 -2.755 0.203  1.032  C10 A1CFX 1  
A1CFX C13 C2  C 0 1 Y N N N N N 27.756 2.346  60.289 -4.249 -0.439 -1.155 C13 A1CFX 2  
A1CFX C15 C3  C 0 1 Y N N N N N 26.547 7.225  57.364 2.252  -0.733 0.454  C15 A1CFX 3  
A1CFX C02 C4  C 0 1 Y N N N N N 26.684 8.575  57.104 3.583  -0.710 0.062  C02 A1CFX 4  
A1CFX C03 C5  C 0 1 Y N N N N N 25.767 9.269  56.325 4.142  0.466  -0.417 C03 A1CFX 5  
A1CFX C04 C6  C 0 1 Y N N N N N 24.698 8.578  55.784 3.373  1.610  -0.502 C04 A1CFX 6  
A1CFX C05 C7  C 0 1 Y N N N N N 24.539 7.217  56.031 2.047  1.585  -0.111 C05 A1CFX 7  
A1CFX C06 C8  C 0 1 Y N N N N N 25.462 6.543  56.825 1.486  0.413  0.361  C06 A1CFX 8  
A1CFX C07 C9  C 0 1 N N N N N N 25.361 5.077  57.131 0.040  0.388  0.787  C07 A1CFX 9  
A1CFX C09 C10 C 0 1 Y N N N N N 26.529 3.699  58.859 -2.180 -0.044 -0.211 C09 A1CFX 10 
A1CFX C11 C11 C 0 1 Y N N N N N 25.398 2.546  60.643 -4.129 0.114  1.167  C11 A1CFX 11 
A1CFX C12 C12 C 0 1 Y N N N N N 26.629 1.997  61.036 -4.885 -0.213 0.049  C12 A1CFX 12 
A1CFX N08 N1  N 0 1 N N N N N N 26.566 4.545  57.755 -0.801 0.041  -0.361 N08 A1CFX 13 
A1CFX N14 N2  N 0 1 Y N N N N N 27.734 3.178  59.236 -2.935 -0.358 -1.252 N14 A1CFX 14 
A1CFX O01 O1  O 0 1 N N N N N N 27.762 9.234  57.646 4.337  -1.837 0.148  O01 A1CFX 15 
A1CFX H1  H1  H 0 1 N N N N N N 24.387 3.827  59.238 -2.137 0.455  1.881  H1  A1CFX 16 
A1CFX H2  H2  H 0 1 N N N N N N 28.706 1.919  60.577 -4.833 -0.695 -2.027 H2  A1CFX 17 
A1CFX H3  H3  H 0 1 N N N N N N 27.271 6.708  57.976 1.814  -1.647 0.828  H3  A1CFX 18 
A1CFX H4  H4  H 0 1 N N N N N N 25.886 10.327 56.145 5.177  0.486  -0.722 H4  A1CFX 19 
A1CFX H5  H5  H 0 1 N N N N N N 23.981 9.098  55.165 3.809  2.527  -0.871 H5  A1CFX 20 
A1CFX H6  H6  H 0 1 N N N N N N 23.700 6.685  55.607 1.448  2.481  -0.178 H6  A1CFX 21 
A1CFX H7  H7  H 0 1 N N N N N N 24.513 4.918  57.813 -0.094 -0.354 1.574  H7  A1CFX 22 
A1CFX H8  H8  H 0 1 N N N N N N 25.183 4.534  56.191 -0.244 1.371  1.162  H8  A1CFX 23 
A1CFX H9  H9  H 0 1 N N N N N N 24.501 2.302  61.192 -4.603 0.296  2.120  H9  A1CFX 24 
A1CFX H10 H10 H 0 1 N N N N N N 26.701 1.331  61.883 -5.961 -0.282 0.119  H10 A1CFX 25 
A1CFX H11 H11 H 0 1 N N N N N N 27.051 4.044  57.038 -0.396 -0.130 -1.225 H11 A1CFX 26 
A1CFX H12 H12 H 0 1 N N N N N N 28.288 8.622  58.147 4.317  -2.385 -0.649 H12 A1CFX 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 
A1CFX C04 C05 DOUB Y N 1  
A1CFX C04 C03 SING Y N 2  
A1CFX C05 C06 SING Y N 3  
A1CFX C03 C02 DOUB Y N 4  
A1CFX C06 C07 SING N N 5  
A1CFX C06 C15 DOUB Y N 6  
A1CFX C02 C15 SING Y N 7  
A1CFX C02 O01 SING N N 8  
A1CFX C07 N08 SING N N 9  
A1CFX N08 C09 SING N N 10 
A1CFX C09 N14 DOUB Y N 11 
A1CFX C09 C10 SING Y N 12 
A1CFX N14 C13 SING Y N 13 
A1CFX C10 C11 DOUB Y N 14 
A1CFX C13 C12 DOUB Y N 15 
A1CFX C11 C12 SING Y N 16 
A1CFX C10 H1  SING N N 17 
A1CFX C13 H2  SING N N 18 
A1CFX C15 H3  SING N N 19 
A1CFX C03 H4  SING N N 20 
A1CFX C04 H5  SING N N 21 
A1CFX C05 H6  SING N N 22 
A1CFX C07 H7  SING N N 23 
A1CFX C07 H8  SING N N 24 
A1CFX C11 H9  SING N N 25 
A1CFX C12 H10 SING N N 26 
A1CFX N08 H11 SING N N 27 
A1CFX O01 H12 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 
A1CFX SMILES           ACDLabs              14.52   "Oc1cccc(CNc2ccccn2)c1"                                                                
A1CFX InChI            InChI                1.06    "InChI=1S/C12H12N2O/c15-11-5-3-4-10(8-11)9-14-12-6-1-2-7-13-12/h1-8,15H,9H2,(H,13,14)" 
A1CFX InChIKey         InChI                1.06    ZGLJYAOGVJLKLM-UHFFFAOYSA-N                                                            
A1CFX SMILES_CANONICAL CACTVS               3.385   "Oc1cccc(CNc2ccccn2)c1"                                                                
A1CFX SMILES           CACTVS               3.385   "Oc1cccc(CNc2ccccn2)c1"                                                                
A1CFX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)NCc2cccc(c2)O"                                                              
A1CFX SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)NCc2cccc(c2)O"                                                              
# 
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 
A1CFX "SYSTEMATIC NAME" ACDLabs              14.52   "3-{[(pyridin-2-yl)amino]methyl}phenol" 
A1CFX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[(pyridin-2-ylamino)methyl]phenol"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CFX "Create component" 2025-06-09 RCSB 
A1CFX "Initial release"  2025-11-05 RCSB 
# 
