data_WFI
# 
_chem_comp.id                                    WFI 
_chem_comp.name                                  "1-[4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-06 
_chem_comp.pdbx_modified_date                    2023-09-08 
_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                        205.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WFI 
_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        8EB3 
_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.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 
WFI C10  C1  C 0 1 Y N N 1.689  -12.001 -31.388 2.452  1.219  -0.119 C10  WFI 1  
WFI C13  C2  C 0 1 N N N -3.708 -15.498 -32.439 -3.692 -0.614 0.364  C13  WFI 2  
WFI C01  C3  C 0 1 N N N -3.101 -12.625 -33.611 -2.734 2.244  0.126  C01  WFI 3  
WFI C02  C4  C 0 1 Y N N -2.157 -13.334 -32.715 -1.801 1.061  0.148  C02  WFI 4  
WFI C04  C5  C 0 1 Y N N -0.250 -13.502 -31.562 0.216  0.111  0.087  C04  WFI 5  
WFI C05  C6  C 0 1 Y N N 1.046  -13.154 -31.019 1.691  0.051  0.002  C05  WFI 6  
WFI C06  C7  C 0 1 Y N N 1.674  -13.978 -30.101 2.364  -1.175 0.041  C06  WFI 7  
WFI C07  C8  C 0 1 Y N N 2.859  -13.639 -29.616 3.741  -1.185 -0.041 C07  WFI 8  
WFI C09  C9  C 0 1 Y N N 2.927  -11.697 -30.847 3.826  1.117  -0.195 C09  WFI 9  
WFI C12  C10 C 0 1 Y N N -2.443 -14.583 -32.224 -2.248 -0.196 0.253  C12  WFI 10 
WFI N03  N1  N 0 1 Y N N -0.996 -12.794 -32.353 -0.499 1.199  0.059  N03  WFI 11 
WFI N08  N2  N 0 1 Y N N 3.472  -12.479 -30.014 4.421  -0.060 -0.154 N08  WFI 12 
WFI N14  N3  N 0 1 N N N -3.839 -16.321 -31.240 -4.241 -0.837 -0.980 N14  WFI 13 
WFI S11  S1  S 0 1 Y N N -1.100 -14.973 -31.272 -0.857 -1.278 0.241  S11  WFI 14 
WFI H101 H1  H 0 0 N N N 1.231  -11.330 -32.100 1.972  2.186  -0.158 H101 WFI 15 
WFI H131 H2  H 0 0 N N N -4.606 -14.878 -32.573 -3.760 -1.536 0.942  H131 WFI 16 
WFI H132 H3  H 0 0 N N N -3.568 -16.137 -33.324 -4.260 0.171  0.863  H132 WFI 17 
WFI H011 H4  H 0 0 N N N -2.680 -11.648 -33.889 -3.022 2.461  -0.902 H011 WFI 18 
WFI H012 H5  H 0 0 N N N -3.266 -13.225 -34.518 -3.625 2.014  0.712  H012 WFI 19 
WFI H013 H6  H 0 0 N N N -4.059 -12.477 -33.091 -2.232 3.111  0.554  H013 WFI 20 
WFI H061 H7  H 0 0 N N N 1.199  -14.894 -29.781 1.814  -2.100 0.135  H061 WFI 21 
WFI H071 H8  H 0 0 N N N 3.347  -14.283 -28.900 4.270  -2.126 -0.012 H071 WFI 22 
WFI H091 H9  H 0 0 N N N 3.431  -10.787 -31.138 4.422  2.012  -0.289 H091 WFI 23 
WFI H143 H10 H 0 0 N N N -4.634 -16.921 -31.332 -5.209 -1.118 -0.933 H143 WFI 24 
WFI H142 H11 H 0 0 N N N -3.015 -16.875 -31.124 -4.131 -0.016 -1.556 H142 WFI 25 
# 
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 
WFI C01 C02  SING N N 1  
WFI C02 N03  SING Y N 2  
WFI C02 C12  DOUB Y N 3  
WFI C13 C12  SING N N 4  
WFI C13 N14  SING N N 5  
WFI N03 C04  DOUB Y N 6  
WFI C12 S11  SING Y N 7  
WFI C04 S11  SING Y N 8  
WFI C04 C05  SING N N 9  
WFI C10 C05  DOUB Y N 10 
WFI C10 C09  SING Y N 11 
WFI C05 C06  SING Y N 12 
WFI C09 N08  DOUB Y N 13 
WFI C06 C07  DOUB Y N 14 
WFI N08 C07  SING Y N 15 
WFI C10 H101 SING N N 16 
WFI C13 H131 SING N N 17 
WFI C13 H132 SING N N 18 
WFI C01 H011 SING N N 19 
WFI C01 H012 SING N N 20 
WFI C01 H013 SING N N 21 
WFI C06 H061 SING N N 22 
WFI C07 H071 SING N N 23 
WFI C09 H091 SING N N 24 
WFI N14 H143 SING N N 25 
WFI N14 H142 SING N N 26 
# 
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 
WFI SMILES           ACDLabs              12.01 "NCc1sc(nc1C)c1ccncc1"                                                      
WFI InChI            InChI                1.06  "InChI=1S/C10H11N3S/c1-7-9(6-11)14-10(13-7)8-2-4-12-5-3-8/h2-5H,6,11H2,1H3" 
WFI InChIKey         InChI                1.06  HSWRYUZXDMQDGC-UHFFFAOYSA-N                                                 
WFI SMILES_CANONICAL CACTVS               3.385 "Cc1nc(sc1CN)c2ccncc2"                                                      
WFI SMILES           CACTVS               3.385 "Cc1nc(sc1CN)c2ccncc2"                                                      
WFI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)c2ccncc2)CN"                                                    
WFI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)c2ccncc2)CN"                                                    
# 
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 
WFI "SYSTEMATIC NAME" ACDLabs              12.01 "1-[4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanamine" 
WFI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-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 
WFI "Create component" 2022-09-06 RCSB 
WFI "Initial release"  2023-09-13 RCSB 
# 
