data_3EI
# 
_chem_comp.id                                    3EI 
_chem_comp.name                                  "4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-24 
_chem_comp.pdbx_modified_date                    2022-07-08 
_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                        308.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3EI 
_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        7OY0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
3EI C2  C1  C 0 1 Y N N 78.763 -55.692 18.423 5.881  -0.470 -0.079 C2  3EI 1  
3EI C3  C2  C 0 1 Y N N 78.844 -54.497 17.714 4.802  -1.011 -0.763 C3  3EI 2  
3EI C4  C3  C 0 1 Y N N 78.323 -53.327 18.251 3.572  -0.383 -0.721 C4  3EI 3  
3EI C5  C4  C 0 1 Y N N 77.716 -53.319 19.514 3.417  0.790  0.006  C5  3EI 4  
3EI C7  C5  C 0 1 Y N N 76.756 -51.808 21.272 1.007  0.675  0.049  C7  3EI 5  
3EI C12 C6  C 0 1 Y N N 76.948 -52.461 24.843 -2.615 0.691  -0.092 C12 3EI 6  
3EI C15 C7  C 0 1 Y N N 78.010 -53.289 26.591 -4.822 0.670  -0.118 C15 3EI 7  
3EI C16 C8  C 0 1 Y N N 79.121 -53.772 27.319 -6.106 0.095  -0.047 C16 3EI 8  
3EI C17 C9  C 0 1 Y N N 80.347 -53.815 26.712 -6.227 -1.245 0.157  C17 3EI 9  
3EI C18 C10 C 0 1 Y N N 80.500 -53.383 25.377 -5.074 -2.035 0.294  C18 3EI 10 
3EI C19 C11 C 0 1 Y N N 79.427 -52.921 24.691 -3.850 -1.470 0.225  C19 3EI 11 
3EI C21 C12 C 0 1 Y N N 77.632 -54.536 20.217 4.497  1.330  0.691  C21 3EI 12 
3EI O1  O1  O 0 1 N N N 79.274 -56.831 17.881 7.092  -1.086 -0.125 O1  3EI 13 
3EI N6  N1  N 0 1 N N N 77.208 -52.080 19.979 2.171  1.428  0.048  N6  3EI 14 
3EI N8  N2  N 0 1 Y N N 77.165 -52.347 22.383 -0.196 1.156  -0.024 N8  3EI 15 
3EI C9  C13 C 0 1 Y N N 76.596 -51.926 23.511 -1.197 0.277  -0.015 C9  3EI 16 
3EI C10 C14 C 0 1 Y N N 75.668 -50.964 23.363 -0.827 -1.014 0.069  C10 3EI 17 
3EI S11 S1  S 0 1 Y N N 75.527 -50.596 21.650 0.933  -1.082 0.141  S11 3EI 18 
3EI C13 C15 C 0 1 Y N N 76.068 -52.642 25.874 -3.083 1.957  -0.293 C13 3EI 19 
3EI N14 N3  N 0 1 Y N N 76.731 -53.137 26.911 -4.414 1.919  -0.305 N14 3EI 20 
3EI N20 N4  N 0 1 Y N N 78.188 -52.872 25.286 -3.714 -0.128 0.020  N20 3EI 21 
3EI C22 C16 C 0 1 Y N N 78.153 -55.705 19.677 5.726  0.701  0.648  C22 3EI 22 
3EI H1  H1  H 0 1 N N N 79.314 -54.480 16.742 4.923  -1.923 -1.328 H1  3EI 23 
3EI H2  H2  H 0 1 N N N 78.387 -52.409 17.686 2.733  -0.804 -1.254 H2  3EI 24 
3EI H3  H3  H 0 1 N N N 79.004 -54.103 28.340 -6.987 0.712  -0.153 H3  3EI 25 
3EI H4  H4  H 0 1 N N N 81.203 -54.182 27.258 -7.205 -1.699 0.213  H4  3EI 26 
3EI H5  H5  H 0 1 N N N 81.470 -53.421 24.904 -5.167 -3.099 0.456  H5  3EI 27 
3EI H6  H6  H 0 1 N N N 79.545 -52.589 23.670 -2.969 -2.087 0.331  H6  3EI 28 
3EI H7  H7  H 0 1 N N N 77.157 -54.561 21.187 4.377  2.243  1.256  H7  3EI 29 
3EI H8  H8  H 0 1 N N N 79.142 -57.555 18.482 7.230  -1.736 0.577  H8  3EI 30 
3EI H9  H9  H 0 1 N N N 77.170 -51.330 19.319 2.123  2.396  0.077  H9  3EI 31 
3EI H10 H10 H 0 1 N N N 75.106 -50.498 24.159 -1.493 -1.864 0.090  H10 3EI 32 
3EI H11 H11 H 0 1 N N N 75.011 -52.419 25.848 -2.476 2.841  -0.421 H11 3EI 33 
3EI H12 H12 H 0 1 N N N 78.085 -56.629 20.232 6.567  1.121  1.180  H12 3EI 34 
# 
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 
3EI C3  C4  DOUB Y N 1  
3EI C3  C2  SING Y N 2  
3EI O1  C2  SING N N 3  
3EI C4  C5  SING Y N 4  
3EI C2  C22 DOUB Y N 5  
3EI C5  N6  SING N N 6  
3EI C5  C21 DOUB Y N 7  
3EI C22 C21 SING Y N 8  
3EI N6  C7  SING N N 9  
3EI C7  S11 SING Y N 10 
3EI C7  N8  DOUB Y N 11 
3EI S11 C10 SING Y N 12 
3EI N8  C9  SING Y N 13 
3EI C10 C9  DOUB Y N 14 
3EI C9  C12 SING N N 15 
3EI C19 N20 SING Y N 16 
3EI C19 C18 DOUB Y N 17 
3EI C12 N20 SING Y N 18 
3EI C12 C13 DOUB Y N 19 
3EI N20 C15 SING Y N 20 
3EI C18 C17 SING Y N 21 
3EI C13 N14 SING Y N 22 
3EI C15 N14 DOUB Y N 23 
3EI C15 C16 SING Y N 24 
3EI C17 C16 DOUB Y N 25 
3EI C3  H1  SING N N 26 
3EI C4  H2  SING N N 27 
3EI C16 H3  SING N N 28 
3EI C17 H4  SING N N 29 
3EI C18 H5  SING N N 30 
3EI C19 H6  SING N N 31 
3EI C21 H7  SING N N 32 
3EI O1  H8  SING N N 33 
3EI N6  H9  SING N N 34 
3EI C10 H10 SING N N 35 
3EI C13 H11 SING N N 36 
3EI C22 H12 SING N N 37 
# 
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 
3EI InChI            InChI                1.03  "InChI=1S/C16H12N4OS/c21-12-6-4-11(5-7-12)18-16-19-13(10-22-16)14-9-17-15-3-1-2-8-20(14)15/h1-10,21H,(H,18,19)" 
3EI InChIKey         InChI                1.03  NAJHZKDVMWYLOU-UHFFFAOYSA-N                                                                                     
3EI SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1"                                                                            
3EI SMILES           CACTVS               3.385 "Oc1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1"                                                                            
3EI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccn2c(c1)ncc2c3csc(n3)Nc4ccc(cc4)O"                                                                          
3EI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccn2c(c1)ncc2c3csc(n3)Nc4ccc(cc4)O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           3EI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]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 
3EI "Create component" 2021-06-24 PDBE 
3EI "Initial release"  2022-07-13 RCSB 
# 
