data_A1EFK
# 
_chem_comp.id                                    A1EFK 
_chem_comp.name                                  "2-[(4~{E})-4-[(~{E})-3-(3-methyl-1,3-benzothiazol-2-yl)prop-2-enylidene]quinolin-1-yl]ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-10 
_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                        361.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFK 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        9KC2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EFK C01 C1  C 0 1 N N N N N N 172.697 117.748 140.890 ? ? ? C01 A1EFK 1  
A1EFK N02 N1  N 0 1 Y N N N N N 171.226 117.844 141.012 ? ? ? N02 A1EFK 2  
A1EFK C03 C2  C 0 1 Y N N N N N 170.640 118.635 141.952 ? ? ? C03 A1EFK 3  
A1EFK S04 S1  S 0 1 Y N N N N N 168.955 118.443 141.770 ? ? ? S04 A1EFK 4  
A1EFK C05 C3  C 0 1 Y N N N N N 169.069 117.292 140.420 ? ? ? C05 A1EFK 5  
A1EFK C06 C4  C 0 1 Y N N N N N 168.110 116.563 139.588 ? ? ? C06 A1EFK 6  
A1EFK C07 C5  C 0 1 Y N N N N N 168.556 115.733 138.603 ? ? ? C07 A1EFK 7  
A1EFK C08 C6  C 0 1 Y N N N N N 169.966 115.575 138.381 ? ? ? C08 A1EFK 8  
A1EFK C09 C7  C 0 1 Y N N N N N 170.879 116.269 139.173 ? ? ? C09 A1EFK 9  
A1EFK C10 C8  C 0 1 Y N N N N N 170.410 117.141 140.209 ? ? ? C10 A1EFK 10 
A1EFK C11 C9  C 0 1 N N N N N N 171.372 119.527 142.992 ? ? ? C11 A1EFK 11 
A1EFK C12 C10 C 0 1 N N N N N N 170.642 120.271 143.899 ? ? ? C12 A1EFK 12 
A1EFK C13 C11 C 0 1 N N N N N N 171.351 121.105 144.916 ? ? ? C13 A1EFK 13 
A1EFK C14 C12 C 0 1 N N N N N N 170.652 121.835 145.792 ? ? ? C14 A1EFK 14 
A1EFK C15 C13 C 0 1 N N N N N N 169.176 121.768 145.802 ? ? ? C15 A1EFK 15 
A1EFK C16 C14 C 0 1 N N N N N N 168.384 122.621 146.806 ? ? ? C16 A1EFK 16 
A1EFK N17 N2  N 0 1 N N N N N N 169.091 123.445 147.785 ? ? ? N17 A1EFK 17 
A1EFK C18 C15 C 0 1 N N N N N N 168.323 124.339 148.705 ? ? ? C18 A1EFK 18 
A1EFK C19 C16 C 0 1 N N N N N N 169.018 125.644 148.854 ? ? ? C19 A1EFK 19 
A1EFK O20 O1  O 0 1 N N N N N N 168.656 126.476 147.752 ? ? ? O20 A1EFK 20 
A1EFK C21 C17 C 0 1 Y N N N N N 170.636 123.443 147.829 ? ? ? C21 A1EFK 21 
A1EFK C22 C18 C 0 1 Y N N N N N 171.386 122.703 146.841 ? ? ? C22 A1EFK 22 
A1EFK C23 C19 C 0 1 Y N N N N N 172.744 122.765 146.837 ? ? ? C23 A1EFK 23 
A1EFK C24 C20 C 0 1 Y N N N N N 173.445 123.586 147.836 ? ? ? C24 A1EFK 24 
A1EFK C25 C21 C 0 1 Y N N N N N 172.712 124.332 148.765 ? ? ? C25 A1EFK 25 
A1EFK C26 C22 C 0 1 Y N N N N N 171.312 124.266 148.767 ? ? ? C26 A1EFK 26 
A1EFK H1  H1  H 0 1 N N N N N N 173.171 118.401 141.638 ? ? ? H1  A1EFK 27 
A1EFK H2  H2  H 0 1 N N N N N N 173.012 116.708 141.060 ? ? ? H2  A1EFK 28 
A1EFK H3  H3  H 0 1 N N N N N N 173.003 118.064 139.882 ? ? ? H3  A1EFK 29 
A1EFK H4  H4  H 0 1 N N N N N N 167.050 116.683 139.755 ? ? ? H4  A1EFK 30 
A1EFK H5  H5  H 0 1 N N N N N N 167.849 115.194 137.990 ? ? ? H5  A1EFK 31 
A1EFK H6  H6  H 0 1 N N N N N N 170.319 114.918 137.600 ? ? ? H6  A1EFK 32 
A1EFK H7  H7  H 0 1 N N N N N N 171.939 116.150 139.006 ? ? ? H7  A1EFK 33 
A1EFK H8  H8  H 0 1 N N N N N N 172.451 119.566 143.006 ? ? ? H8  A1EFK 34 
A1EFK H10 H10 H 0 1 N N N N N N 169.563 120.250 143.873 ? ? ? H10 A1EFK 35 
A1EFK H11 H11 H 0 1 N N N N N N 172.431 121.118 144.944 ? ? ? H11 A1EFK 36 
A1EFK H12 H12 H 0 1 N N N N N N 168.657 121.124 145.108 ? ? ? H12 A1EFK 37 
A1EFK H13 H13 H 0 1 N N N N N N 167.304 122.612 146.788 ? ? ? H13 A1EFK 38 
A1EFK H14 H14 H 0 1 N N N N N N 167.318 124.508 148.291 ? ? ? H14 A1EFK 39 
A1EFK H15 H15 H 0 1 N N N N N N 168.238 123.858 149.691 ? ? ? H15 A1EFK 40 
A1EFK H16 H16 H 0 1 N N N N N N 170.107 125.487 148.859 ? ? ? H16 A1EFK 41 
A1EFK H17 H17 H 0 1 N N N N N N 168.713 126.122 149.796 ? ? ? H17 A1EFK 42 
A1EFK H18 H18 H 0 1 N N N N N N 169.093 127.316 147.832 ? ? ? H18 A1EFK 43 
A1EFK H19 H19 H 0 1 N N N N N N 173.308 122.212 146.101 ? ? ? H19 A1EFK 44 
A1EFK H20 H20 H 0 1 N N N N N N 174.525 123.613 147.852 ? ? ? H20 A1EFK 45 
A1EFK H21 H21 H 0 1 N N N N N N 173.225 124.958 149.480 ? ? ? H21 A1EFK 46 
A1EFK H22 H22 H 0 1 N N N N N N 170.746 124.843 149.484 ? ? ? H22 A1EFK 47 
# 
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 
A1EFK C08 C07 SING Y N 1  
A1EFK C08 C09 DOUB Y N 2  
A1EFK C07 C06 DOUB Y N 3  
A1EFK C09 C10 SING Y N 4  
A1EFK C06 C05 SING Y N 5  
A1EFK C10 C05 DOUB Y N 6  
A1EFK C10 N02 SING Y N 7  
A1EFK C05 S04 SING Y N 8  
A1EFK C01 N02 SING N N 9  
A1EFK N02 C03 DOUB Y N 10 
A1EFK S04 C03 SING Y N 11 
A1EFK C03 C11 SING N N 12 
A1EFK C11 C12 DOUB N E 13 
A1EFK C12 C13 SING N N 14 
A1EFK C13 C14 DOUB N E 15 
A1EFK C14 C15 SING N N 16 
A1EFK C14 C22 SING N N 17 
A1EFK C15 C16 DOUB N N 18 
A1EFK C16 N17 SING N N 19 
A1EFK C23 C22 DOUB Y N 20 
A1EFK C23 C24 SING Y N 21 
A1EFK C22 C21 SING Y N 22 
A1EFK O20 C19 SING N N 23 
A1EFK N17 C21 SING N N 24 
A1EFK N17 C18 SING N N 25 
A1EFK C21 C26 DOUB Y N 26 
A1EFK C24 C25 DOUB Y N 27 
A1EFK C18 C19 SING N N 28 
A1EFK C25 C26 SING Y N 29 
A1EFK C01 H1  SING N N 30 
A1EFK C01 H2  SING N N 31 
A1EFK C01 H3  SING N N 32 
A1EFK C06 H4  SING N N 33 
A1EFK C07 H5  SING N N 34 
A1EFK C08 H6  SING N N 35 
A1EFK C09 H7  SING N N 36 
A1EFK C11 H8  SING N N 37 
A1EFK C12 H10 SING N N 38 
A1EFK C13 H11 SING N N 39 
A1EFK C15 H12 SING N N 40 
A1EFK C16 H13 SING N N 41 
A1EFK C18 H14 SING N N 42 
A1EFK C18 H15 SING N N 43 
A1EFK C19 H16 SING N N 44 
A1EFK C19 H17 SING N N 45 
A1EFK O20 H18 SING N N 46 
A1EFK C23 H19 SING N N 47 
A1EFK C24 H20 SING N N 48 
A1EFK C25 H21 SING N N 49 
A1EFK C26 H22 SING N N 50 
# 
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 
A1EFK InChI            InChI                1.06  "InChI=1S/C22H21N2OS/c1-23-20-10-4-5-11-21(20)26-22(23)12-6-7-17-13-14-24(15-16-25)19-9-3-2-8-18(17)19/h2-14,25H,15-16H2,1H3/b12-6+,17-7+" 
A1EFK InChIKey         InChI                1.06  PJCOGOQQSAYMCD-MVMFNSJQSA-N                                                                                                                
A1EFK SMILES_CANONICAL CACTVS               3.385 "C[n]1c(sc2ccccc12)\C=C\C=C3/C=CN(CCO)c4ccccc34"                                                                                           
A1EFK SMILES           CACTVS               3.385 "C[n]1c(sc2ccccc12)C=CC=C3C=CN(CCO)c4ccccc34"                                                                                              
A1EFK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[N]1=C(Sc2c1cccc2)/C=C/C=C/3\C=CN(c4c3cccc4)CCO"                                                                                         
A1EFK SMILES           "OpenEye OEToolkits" 2.0.7 "C[N]1=C(Sc2c1cccc2)C=CC=C3C=CN(c4c3cccc4)CCO"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1EFK 
_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        "2-[(4~{E})-4-[(~{E})-3-(3-methyl-1,3-benzothiazol-2-yl)prop-2-enylidene]quinolin-1-yl]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EFK "Create component" 2024-11-10 PDBC 
A1EFK "Initial release"  2025-11-05 RCSB 
# 
