data_XM6
# 
_chem_comp.id                                    XM6 
_chem_comp.name                                  "2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-29 
_chem_comp.pdbx_modified_date                    2023-12-08 
_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                        295.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XM6 
_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        8F97 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
XM6 N1  N1  N 0 1 Y N N N N N -8.189  -53.149 -27.416 1.869  2.569  -0.147 N1  XM6 1  
XM6 N3  N2  N 0 1 Y N N N N N -11.913 -51.075 -26.988 1.548  -1.634 -0.919 N3  XM6 2  
XM6 C4  C1  C 0 1 Y N N N N N -10.436 -54.453 -26.382 3.998  0.834  -0.107 C4  XM6 3  
XM6 C5  C2  C 0 1 Y N N N N N -10.549 -53.138 -26.896 2.689  0.350  -0.101 C5  XM6 4  
XM6 C6  C3  C 0 1 Y N N N N N -11.874 -52.422 -26.881 2.424  -1.107 -0.072 C6  XM6 5  
XM6 C7  C4  C 0 1 N N N N N N -8.271  -50.439 -28.290 -0.789 1.757  -0.255 C7  XM6 6  
XM6 C8  C5  C 0 1 Y N N N N N -8.123  -50.303 -29.798 -2.097 1.009  -0.219 C8  XM6 7  
XM6 C10 C6  C 0 1 Y N N N N N -8.729  -49.147 -31.812 -3.963 0.040  -1.364 C10 XM6 8  
XM6 C13 C7  C 0 1 Y N N N N N -7.330  -51.202 -30.560 -2.634 0.610  0.996  C13 XM6 9  
XM6 C15 C8  C 0 1 Y N N N N N -14.278 -51.092 -26.865 1.914  -3.783 -0.043 C15 XM6 10 
XM6 C17 C9  C 0 1 Y N N N N N -13.085 -53.163 -26.762 3.095  -1.914 0.845  C17 XM6 11 
XM6 C1  C10 C 0 1 Y N N N N N -9.376  -52.502 -27.415 1.629  1.268  -0.122 C1  XM6 12 
XM6 C2  C11 C 0 1 Y N N N N N -8.093  -54.400 -26.935 3.099  3.048  -0.153 C2  XM6 13 
XM6 C3  C12 C 0 1 Y N N N N N -9.198  -55.099 -26.413 4.194  2.205  -0.133 C3  XM6 14 
XM6 N2  N3  N 0 1 N N N N N N -9.483  -51.187 -27.921 0.320  0.810  -0.117 N2  XM6 15 
XM6 C9  C13 C 0 1 Y N N N N N -8.833  -49.288 -30.424 -2.763 0.725  -1.395 C9  XM6 16 
XM6 C11 C14 C 0 1 Y N N N N N -7.910  -50.049 -32.526 -4.500 -0.365 -0.153 C11 XM6 17 
XM6 C12 C15 C 0 1 Y N N N N N -7.204  -51.077 -31.923 -3.838 -0.078 1.028  C12 XM6 18 
XM6 F   F1  F 0 1 N N N N N N -7.752  -49.950 -33.832 -5.673 -1.035 -0.124 F   XM6 19 
XM6 O   O1  O 0 1 N N N N N N -6.630  -52.199 -30.014 -1.982 0.893  2.155  O   XM6 20 
XM6 C14 C16 C 0 1 Y N N N N N -13.064 -50.410 -26.987 1.284  -2.925 -0.925 C14 XM6 21 
XM6 C16 C17 C 0 1 Y N N N N N -14.311 -52.496 -26.746 2.837  -3.274 0.860  C16 XM6 22 
XM6 H1  H1  H 0 1 N N N N N N -11.300 -54.952 -25.969 4.838  0.155  -0.092 H1  XM6 23 
XM6 H2  H2  H 0 1 N N N N N N -7.392  -50.968 -27.893 -0.699 2.286  -1.204 H2  XM6 24 
XM6 H3  H3  H 0 1 N N N N N N -8.325  -49.434 -27.846 -0.758 2.474  0.565  H3  XM6 25 
XM6 H4  H4  H 0 1 N N N N N N -9.265  -48.364 -32.327 -4.482 -0.181 -2.285 H4  XM6 26 
XM6 H5  H5  H 0 1 N N N N N N -15.204 -50.535 -26.862 1.690  -4.839 -0.056 H5  XM6 27 
XM6 H6  H6  H 0 1 N N N N N N -13.054 -54.240 -26.684 3.808  -1.485 1.533  H6  XM6 28 
XM6 H7  H7  H 0 1 N N N N N N -7.130  -54.889 -26.949 3.253  4.117  -0.173 H7  XM6 29 
XM6 H8  H8  H 0 1 N N N N N N -9.091  -56.109 -26.046 5.194  2.612  -0.138 H8  XM6 30 
XM6 H9  H9  H 0 1 N N N N N N -9.954  -50.647 -27.224 0.139  -0.139 -0.022 H9  XM6 31 
XM6 H10 H10 H 0 1 N N N N N N -9.455  -48.618 -29.849 -2.346 1.039  -2.341 H10 XM6 32 
XM6 H11 H11 H 0 1 N N N N N N -6.583  -51.749 -32.497 -4.256 -0.393 1.972  H11 XM6 33 
XM6 H12 H12 H 0 1 N N N N N N -6.775  -52.211 -29.075 -2.229 1.741  2.548  H12 XM6 34 
XM6 H13 H13 H 0 1 N N N N N N -13.061 -49.334 -27.081 0.565  -3.318 -1.629 H13 XM6 35 
XM6 H14 H14 H 0 1 N N N N N N -15.243 -53.032 -26.647 3.342  -3.924 1.559  H14 XM6 36 
# 
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 
XM6 F   C11 SING N N 1  
XM6 C11 C12 DOUB Y N 2  
XM6 C11 C10 SING Y N 3  
XM6 C12 C13 SING Y N 4  
XM6 C10 C9  DOUB Y N 5  
XM6 C13 O   SING N N 6  
XM6 C13 C8  DOUB Y N 7  
XM6 C9  C8  SING Y N 8  
XM6 C8  C7  SING N N 9  
XM6 C7  N2  SING N N 10 
XM6 N2  C1  SING N N 11 
XM6 N1  C1  DOUB Y N 12 
XM6 N1  C2  SING Y N 13 
XM6 C1  C5  SING Y N 14 
XM6 N3  C14 DOUB Y N 15 
XM6 N3  C6  SING Y N 16 
XM6 C14 C15 SING Y N 17 
XM6 C2  C3  DOUB Y N 18 
XM6 C5  C6  SING N N 19 
XM6 C5  C4  DOUB Y N 20 
XM6 C6  C17 DOUB Y N 21 
XM6 C15 C16 DOUB Y N 22 
XM6 C17 C16 SING Y N 23 
XM6 C3  C4  SING Y N 24 
XM6 C4  H1  SING N N 25 
XM6 C7  H2  SING N N 26 
XM6 C7  H3  SING N N 27 
XM6 C10 H4  SING N N 28 
XM6 C15 H5  SING N N 29 
XM6 C17 H6  SING N N 30 
XM6 C2  H7  SING N N 31 
XM6 C3  H8  SING N N 32 
XM6 N2  H9  SING N N 33 
XM6 C9  H10 SING N N 34 
XM6 C12 H11 SING N N 35 
XM6 O   H12 SING N N 36 
XM6 C14 H13 SING N N 37 
XM6 C16 H14 SING N N 38 
# 
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 
XM6 SMILES           ACDLabs              12.01 "Fc1ccc(CNc2ncccc2c2ccccn2)c(O)c1"                                                                                
XM6 InChI            InChI                1.06  "InChI=1S/C17H14FN3O/c18-13-7-6-12(16(22)10-13)11-21-17-14(4-3-9-20-17)15-5-1-2-8-19-15/h1-10,22H,11H2,(H,20,21)" 
XM6 InChIKey         InChI                1.06  FIQJLLWADQSRDK-UHFFFAOYSA-N                                                                                       
XM6 SMILES_CANONICAL CACTVS               3.385 "Oc1cc(F)ccc1CNc2ncccc2c3ccccn3"                                                                                  
XM6 SMILES           CACTVS               3.385 "Oc1cc(F)ccc1CNc2ncccc2c3ccccn3"                                                                                  
XM6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)c2cccnc2NCc3ccc(cc3O)F"                                                                                
XM6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)c2cccnc2NCc3ccc(cc3O)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 
XM6 "SYSTEMATIC NAME" ACDLabs              12.01 "2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol"   
XM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-fluoranyl-2-[[(3-pyridin-2-ylpyridin-2-yl)amino]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 
XM6 "Create component" 2022-11-29 RCSB 
XM6 "Initial release"  2023-12-13 RCSB 
# 
