data_A1EGK
# 
_chem_comp.id                                    A1EGK 
_chem_comp.name                                  "2-[[6-[5-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]thiophen-2-yl]naphthalen-2-yl]-methyl-amino]ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H37 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-12-02 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        533.701 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGK 
_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        9KQK 
_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 
A1EGK C12 C1  C 0 1 Y N N N N N 14.805 -27.819 -39.037 7.282   1.999  0.335  C12 A1EGK 1  
A1EGK C14 C2  C 0 1 Y N N N N N 14.478 -26.000 -37.507 4.945   1.508  0.059  C14 A1EGK 2  
A1EGK C18 C3  C 0 1 Y N N N N N 15.895 -23.353 -35.536 1.798   3.465  0.272  C18 A1EGK 3  
A1EGK C21 C4  C 0 1 N N N N N N 16.816 -24.188 -33.455 -0.395  2.307  -0.129 C21 A1EGK 4  
A1EGK C23 C5  C 0 1 Y N N N N N 18.066 -23.064 -31.922 -2.481  1.102  -0.533 C23 A1EGK 5  
A1EGK C24 C6  C 0 1 Y N N N N N 18.979 -24.069 -31.599 -3.147  -0.095 -0.841 C24 A1EGK 6  
A1EGK C28 C7  C 0 1 Y N N N N N 17.766 -22.080 -30.992 -3.255  2.253  -0.322 C28 A1EGK 7  
A1EGK C30 C8  C 0 1 N N N N N N 19.865 -21.853 -27.341 -7.267  0.640  0.551  C30 A1EGK 8  
A1EGK C01 C9  C 0 1 Y N N N N N 10.854 -27.553 -40.382 8.161   -2.018 -0.488 C01 A1EGK 9  
A1EGK C02 C10 C 0 1 Y N N N N N 11.718 -28.512 -40.910 9.197   -1.115 -0.218 C02 A1EGK 10 
A1EGK C03 C11 C 0 1 Y N N N N N 13.024 -28.584 -40.451 8.924   0.208  0.054  C03 A1EGK 11 
A1EGK C04 C12 C 0 1 Y N N N N N 13.490 -27.713 -39.470 7.593   0.654  0.060  C04 A1EGK 12 
A1EGK C05 C13 C 0 1 Y N N N N N 12.634 -26.736 -38.918 6.550   -0.267 -0.216 C05 A1EGK 13 
A1EGK C06 C14 C 0 1 Y N N N N N 11.310 -26.672 -39.391 6.864   -1.611 -0.489 C06 A1EGK 14 
A1EGK N07 N1  N 0 1 N N N N N N 11.349 -29.330 -41.802 10.520  -1.561 -0.223 N07 A1EGK 15 
A1EGK C08 C15 C 0 1 N N N N N N 11.946 -29.297 -43.150 10.818  -2.966 -0.511 C08 A1EGK 16 
A1EGK C09 C16 C 0 1 N N N N N N 10.336 -30.339 -41.470 11.609  -0.623 0.059  C09 A1EGK 17 
A1EGK C10 C17 C 0 1 N N N N N N 11.853 -27.900 -43.750 10.824  -3.764 0.794  C10 A1EGK 18 
A1EGK O11 O1  O 0 1 N N N N N N 12.489 -27.864 -45.000 9.511   -3.764 1.358  O11 A1EGK 19 
A1EGK C13 C18 C 0 1 Y N N N N N 15.306 -26.970 -38.063 5.988   2.410  0.336  C13 A1EGK 20 
A1EGK C15 C19 C 0 1 Y N N N N N 13.146 -25.875 -37.926 5.219   0.176  -0.211 C15 A1EGK 21 
A1EGK C16 C20 C 0 1 Y N N N N N 15.039 -25.230 -36.581 3.546   1.980  0.068  C16 A1EGK 22 
A1EGK C17 C21 C 0 1 Y N N N N N 15.227 -23.869 -36.680 3.153   3.261  0.321  C17 A1EGK 23 
A1EGK C19 C22 C 0 1 Y N N N N N 16.196 -24.346 -34.625 1.064   2.351  -0.023 C19 A1EGK 24 
A1EGK S20 S1  S 0 1 Y N N N N N 15.680 -25.890 -35.143 2.138   0.979  -0.257 S20 A1EGK 25 
A1EGK C22 C23 C 0 1 N N N N N N 17.486 -23.079 -33.119 -1.015  1.146  -0.426 C22 A1EGK 26 
A1EGK C25 C24 C 0 1 Y N N N N N 19.581 -24.070 -30.348 -4.522  -0.091 -0.925 C25 A1EGK 27 
A1EGK N26 N2  N 1 1 Y N N N N N 19.280 -23.103 -29.464 -5.211  1.016  -0.719 N26 A1EGK 28 
A1EGK C27 C25 C 0 1 Y N N N N N 18.395 -22.126 -29.758 -4.626  2.163  -0.426 C27 A1EGK 29 
A1EGK C29 C26 C 0 1 N N N N N N 19.967 -23.156 -28.127 -6.672  0.971  -0.819 C29 A1EGK 30 
A1EGK O31 O2  O 0 1 N N N N N N 21.059 -21.126 -27.449 -8.692  0.596  0.453  O31 A1EGK 31 
A1EGK C32 C27 C 0 1 N N N N N N 20.867 -19.873 -26.838 -9.350  0.293  1.685  C32 A1EGK 32 
A1EGK C33 C28 C 0 1 N N N N N N 20.905 -18.767 -27.883 -10.864 0.272  1.463  C33 A1EGK 33 
A1EGK O34 O3  O 0 1 N N N N N N 20.761 -19.312 -29.171 -11.201 -0.800 0.580  O34 A1EGK 34 
A1EGK C35 C29 C 0 1 N N N N N N 20.242 -18.318 -30.018 -12.599 -0.909 0.305  C35 A1EGK 35 
A1EGK C36 C30 C 0 1 N N N N N N 20.173 -18.841 -31.447 -12.842 -2.084 -0.644 C36 A1EGK 36 
A1EGK O37 O4  O 0 1 N N N N N N 18.828 -19.020 -31.832 -12.489 -3.305 0.008  O37 A1EGK 37 
A1EGK C38 C31 C 0 1 N N N N N N 18.827 -19.491 -33.158 -12.679 -4.470 -0.796 C38 A1EGK 38 
A1EGK H1  H1  H 0 1 N N N N N N 15.447 -28.574 -39.466 8.072   2.703  0.549  H1  A1EGK 39 
A1EGK H2  H2  H 0 1 N N N N N N 16.138 -22.310 -35.396 1.347   4.429  0.456  H2  A1EGK 40 
A1EGK H3  H3  H 0 1 N N N N N N 16.775 -24.997 -32.741 -0.975  3.203  0.032  H3  A1EGK 41 
A1EGK H4  H4  H 0 1 N N N N N N 19.215 -24.840 -32.317 -2.589  -1.004 -1.011 H4  A1EGK 42 
A1EGK H5  H5  H 0 1 N N N N N N 17.059 -21.297 -31.224 -2.784  3.194  -0.082 H5  A1EGK 43 
A1EGK H6  H6  H 0 1 N N N N N N 19.036 -21.251 -27.742 -6.895  -0.329 0.884  H6  A1EGK 44 
A1EGK H7  H7  H 0 1 N N N N N N 19.674 -22.082 -26.282 -6.976  1.407  1.268  H7  A1EGK 45 
A1EGK H8  H8  H 0 1 N N N N N N 9.836  -27.489 -40.736 8.396   -3.050 -0.699 H8  A1EGK 46 
A1EGK H9  H9  H 0 1 N N N N N N 13.691 -29.328 -40.861 9.729   0.897  0.262  H9  A1EGK 47 
A1EGK H10 H10 H 0 1 N N N N N N 10.635 -25.933 -38.985 6.076   -2.319 -0.701 H10 A1EGK 48 
A1EGK H11 H11 H 0 1 N N N N N N 11.409 -30.005 -43.799 10.058  -3.369 -1.181 H11 A1EGK 49 
A1EGK H12 H12 H 0 1 N N N N N N 13.004 -29.591 -43.083 11.797  -3.039 -0.987 H12 A1EGK 50 
A1EGK H13 H13 H 0 1 N N N N N N 10.012 -30.205 -40.427 11.810  -0.611 1.130  H13 A1EGK 51 
A1EGK H14 H14 H 0 1 N N N N N N 9.471  -30.224 -42.140 12.507  -0.937 -0.475 H14 A1EGK 52 
A1EGK H15 H15 H 0 1 N N N N N N 10.765 -31.344 -41.594 11.323  0.376  -0.268 H15 A1EGK 53 
A1EGK H16 H16 H 0 1 N N N N N N 12.340 -27.182 -43.074 11.133  -4.789 0.591  H16 A1EGK 54 
A1EGK H17 H17 H 0 1 N N N N N N 10.794 -27.628 -43.873 11.521  -3.307 1.496  H17 A1EGK 55 
A1EGK H18 H18 H 0 1 N N N N N N 12.424 -26.989 -45.364 9.440   -4.253 2.189  H18 A1EGK 56 
A1EGK H19 H19 H 0 1 N N N N N N 16.332 -27.061 -37.738 5.757   3.443  0.552  H19 A1EGK 57 
A1EGK H20 H20 H 0 1 N N N N N N 12.512 -25.118 -37.488 4.415   -0.514 -0.419 H20 A1EGK 58 
A1EGK H21 H21 H 0 1 N N N N N N 14.908 -23.270 -37.520 3.853   4.052  0.543  H21 A1EGK 59 
A1EGK H22 H22 H 0 1 N N N N N N 17.553 -22.235 -33.789 -0.434  0.250  -0.587 H22 A1EGK 60 
A1EGK H23 H23 H 0 1 N N N N N N 20.288 -24.844 -30.086 -5.043  -1.006 -1.162 H23 A1EGK 61 
A1EGK H24 H24 H 0 1 N N N N N N 18.174 -21.369 -29.020 -5.231  3.044  -0.266 H24 A1EGK 62 
A1EGK H25 H25 H 0 1 N N N N N N 19.509 -23.959 -27.531 -6.963  0.204  -1.537 H25 A1EGK 63 
A1EGK H26 H26 H 0 1 N N N N N N 21.031 -23.382 -28.291 -7.043  1.940  -1.153 H26 A1EGK 64 
A1EGK H27 H27 H 0 1 N N N N N N 21.664 -19.703 -26.100 -9.022  -0.683 2.042  H27 A1EGK 65 
A1EGK H28 H28 H 0 1 N N N N N N 19.890 -19.861 -26.332 -9.102  1.053  2.426  H28 A1EGK 66 
A1EGK H29 H29 H 0 1 N N N N N N 21.867 -18.238 -27.818 -11.369 0.129  2.418  H29 A1EGK 67 
A1EGK H30 H30 H 0 1 N N N N N N 20.084 -18.060 -27.694 -11.179 1.218  1.022  H30 A1EGK 68 
A1EGK H31 H31 H 0 1 N N N N N N 20.894 -17.433 -29.984 -13.140 -1.077 1.236  H31 A1EGK 69 
A1EGK H32 H32 H 0 1 N N N N N N 19.232 -18.042 -29.681 -12.951 0.012  -0.159 H32 A1EGK 70 
A1EGK H33 H33 H 0 1 N N N N N N 20.700 -19.804 -31.508 -13.895 -2.113 -0.924 H33 A1EGK 71 
A1EGK H34 H34 H 0 1 N N N N N N 20.652 -18.117 -32.123 -12.231 -1.960 -1.539 H34 A1EGK 72 
A1EGK H35 H35 H 0 1 N N N N N N 17.790 -19.643 -33.493 -13.729 -4.549 -1.079 H35 A1EGK 73 
A1EGK H36 H36 H 0 1 N N N N N N 19.319 -18.753 -33.809 -12.066 -4.396 -1.694 H36 A1EGK 74 
A1EGK H37 H37 H 0 1 N N N N N N 19.372 -20.445 -33.208 -12.389 -5.355 -0.229 H37 A1EGK 75 
# 
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 
A1EGK O11 C10 SING N N 1  
A1EGK C10 C08 SING N N 2  
A1EGK C08 N07 SING N N 3  
A1EGK N07 C09 SING N N 4  
A1EGK N07 C02 SING N N 5  
A1EGK C02 C03 DOUB Y N 6  
A1EGK C02 C01 SING Y N 7  
A1EGK C03 C04 SING Y N 8  
A1EGK C01 C06 DOUB Y N 9  
A1EGK C04 C12 DOUB Y N 10 
A1EGK C04 C05 SING Y N 11 
A1EGK C06 C05 SING Y N 12 
A1EGK C12 C13 SING Y N 13 
A1EGK C05 C15 DOUB Y N 14 
A1EGK C13 C14 DOUB Y N 15 
A1EGK C15 C14 SING Y N 16 
A1EGK C14 C16 SING N N 17 
A1EGK C17 C16 DOUB Y N 18 
A1EGK C17 C18 SING Y N 19 
A1EGK C16 S20 SING Y N 20 
A1EGK C18 C19 DOUB Y N 21 
A1EGK S20 C19 SING Y N 22 
A1EGK C19 C21 SING N N 23 
A1EGK C21 C22 DOUB N E 24 
A1EGK C38 O37 SING N N 25 
A1EGK C22 C23 SING N N 26 
A1EGK C23 C24 DOUB Y N 27 
A1EGK C23 C28 SING Y N 28 
A1EGK O37 C36 SING N N 29 
A1EGK C24 C25 SING Y N 30 
A1EGK C36 C35 SING N N 31 
A1EGK C28 C27 DOUB Y N 32 
A1EGK C25 N26 DOUB Y N 33 
A1EGK C35 O34 SING N N 34 
A1EGK C27 N26 SING Y N 35 
A1EGK N26 C29 SING N N 36 
A1EGK O34 C33 SING N N 37 
A1EGK C29 C30 SING N N 38 
A1EGK C33 C32 SING N N 39 
A1EGK O31 C30 SING N N 40 
A1EGK O31 C32 SING N N 41 
A1EGK C12 H1  SING N N 42 
A1EGK C18 H2  SING N N 43 
A1EGK C21 H3  SING N N 44 
A1EGK C24 H4  SING N N 45 
A1EGK C28 H5  SING N N 46 
A1EGK C30 H6  SING N N 47 
A1EGK C30 H7  SING N N 48 
A1EGK C01 H8  SING N N 49 
A1EGK C03 H9  SING N N 50 
A1EGK C06 H10 SING N N 51 
A1EGK C08 H11 SING N N 52 
A1EGK C08 H12 SING N N 53 
A1EGK C09 H13 SING N N 54 
A1EGK C09 H14 SING N N 55 
A1EGK C09 H15 SING N N 56 
A1EGK C10 H16 SING N N 57 
A1EGK C10 H17 SING N N 58 
A1EGK O11 H18 SING N N 59 
A1EGK C13 H19 SING N N 60 
A1EGK C15 H20 SING N N 61 
A1EGK C17 H21 SING N N 62 
A1EGK C22 H22 SING N N 63 
A1EGK C25 H23 SING N N 64 
A1EGK C27 H24 SING N N 65 
A1EGK C29 H25 SING N N 66 
A1EGK C29 H26 SING N N 67 
A1EGK C32 H27 SING N N 68 
A1EGK C32 H28 SING N N 69 
A1EGK C33 H29 SING N N 70 
A1EGK C33 H30 SING N N 71 
A1EGK C35 H31 SING N N 72 
A1EGK C35 H32 SING N N 73 
A1EGK C36 H33 SING N N 74 
A1EGK C36 H34 SING N N 75 
A1EGK C38 H35 SING N N 76 
A1EGK C38 H36 SING N N 77 
A1EGK C38 H37 SING N N 78 
# 
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 
A1EGK InChI            InChI                1.06  "InChI=1S/C31H37N2O4S/c1-32(15-17-34)29-7-6-26-23-28(5-4-27(26)24-29)31-10-9-30(38-31)8-3-25-11-13-33(14-12-25)16-18-36-21-22-37-20-19-35-2/h3-14,23-24,34H,15-22H2,1-2H3/q+1" 
A1EGK InChIKey         InChI                1.06  FMEDALDJBDBOTD-UHFFFAOYSA-N                                                                                                                                                    
A1EGK SMILES_CANONICAL CACTVS               3.385 "COCCOCCOCC[n+]1ccc(/C=C/c2sc(cc2)c3ccc4cc(ccc4c3)N(C)CCO)cc1"                                                                                                                 
A1EGK SMILES           CACTVS               3.385 "COCCOCCOCC[n+]1ccc(C=Cc2sc(cc2)c3ccc4cc(ccc4c3)N(C)CCO)cc1"                                                                                                                   
A1EGK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCO)c1ccc2cc(ccc2c1)c3ccc(s3)/C=C/c4cc[n+](cc4)CCOCCOCCOC"                                                                                                                 
A1EGK SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CCO)c1ccc2cc(ccc2c1)c3ccc(s3)C=Cc4cc[n+](cc4)CCOCCOCCOC"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EGK 
_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-[[6-[5-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]thiophen-2-yl]naphthalen-2-yl]-methyl-amino]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 
A1EGK "Create component" 2024-12-02 PDBC 
A1EGK "Initial release"  2025-06-11 RCSB 
# 
