data_4GB
# 
_chem_comp.id                                    4GB 
_chem_comp.name                                  "N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H26 N2 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-17 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        386.529 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4GB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4YQU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
4GB O3  O1  O 0 1 N N N N N N 15.648 -8.569  0.758  -2.218 -1.562 -1.606 O3  4GB 1  
4GB S2  S1  S 0 1 N N N N N N 16.217 -9.652  1.504  -2.113 -0.289 -0.982 S2  4GB 2  
4GB O2  O2  O 0 1 N N N N N N 15.578 -10.101 2.697  -2.315 0.935  -1.675 O2  4GB 3  
4GB N2  N1  N 0 1 N N N N N N 16.289 -10.928 0.488  -3.187 -0.295 0.278  N2  4GB 4  
4GB C13 C1  C 0 1 N N N N N N 15.795 -10.710 -0.886 -3.607 -1.532 0.872  C13 4GB 5  
4GB C12 C2  C 0 1 N N N N N N 16.167 -11.731 -1.946 -4.845 -2.208 0.233  C12 4GB 6  
4GB C11 C3  C 0 1 N N N N N N 15.584 -13.127 -1.737 -5.917 -1.143 -0.110 C11 4GB 7  
4GB C10 C4  C 0 1 N N N N N N 16.221 -13.996 -0.655 -5.989 -0.095 0.963  C10 4GB 8  
4GB C9  C5  C 0 1 N N N N N N 16.156 -13.474 0.775  -5.144 1.067  0.451  C9  4GB 9  
4GB C8  C6  C 0 1 N N N N N N 16.900 -12.169 1.006  -3.732 0.994  0.823  C8  4GB 10 
4GB C7  C7  C 0 1 Y N N N N N 17.884 -9.232  1.894  -0.495 -0.207 -0.289 C7  4GB 11 
4GB C6  C8  C 0 1 Y N N N N N 18.609 -8.456  1.004  0.089  1.022  -0.046 C6  4GB 12 
4GB C14 C9  C 0 1 Y N N N N N 18.491 -9.780  3.021  0.184  -1.371 0.015  C14 4GB 13 
4GB C15 C10 C 0 1 Y N N N N N 19.851 -9.597  3.225  1.454  -1.313 0.561  C15 4GB 14 
4GB C16 C11 C 0 1 Y N N N N N 20.596 -8.836  2.322  2.048  -0.086 0.802  C16 4GB 15 
4GB O4  O3  O 0 1 N N N N N N 21.946 -8.609  2.404  3.297  -0.027 1.338  O4  4GB 16 
4GB C17 C12 C 0 1 N N N N N N 22.629 -9.025  3.591  3.938  -1.271 1.627  C17 4GB 17 
4GB C5  C13 C 0 1 Y N N N N N 19.964 -8.232  1.213  1.362  1.089  0.500  C5  4GB 18 
4GB N1  N2  N 0 1 N N N N N N 20.720 -7.324  0.437  1.957  2.333  0.747  N1  4GB 19 
4GB C4  C14 C 0 1 N N N N N N 20.506 -6.934  -0.832 1.721  3.369  -0.082 C4  4GB 20 
4GB O1  O4  O 0 1 N N N N N N 19.673 -7.447  -1.582 0.933  3.247  -0.996 O1  4GB 21 
4GB C3  C15 C 0 1 N N N N N N 21.393 -5.796  -1.290 2.438  4.678  0.125  C3  4GB 22 
4GB H1  H1  H 0 1 N N N N N N 16.179 -9.735  -1.221 -2.774 -2.233 0.822  H1  4GB 23 
4GB H2  H2  H 0 1 N N N N N N 14.697 -10.674 -0.837 -3.829 -1.346 1.923  H2  4GB 24 
4GB H3  H3  H 0 1 N N N N N N 17.263 -11.819 -1.964 -4.545 -2.724 -0.679 H3  4GB 25 
4GB H4  H4  H 0 1 N N N N N N 15.814 -11.357 -2.918 -5.265 -2.930 0.933  H4  4GB 26 
4GB H5  H5  H 0 1 N N N N N N 14.521 -13.006 -1.481 -5.661 -0.669 -1.058 H5  4GB 27 
4GB H6  H6  H 0 1 N N N N N N 15.672 -13.668 -2.690 -6.888 -1.629 -0.203 H6  4GB 28 
4GB H7  H7  H 0 1 N N N N N N 15.718 -14.974 -0.675 -7.021 0.224  1.110  H7  4GB 29 
4GB H8  H8  H 0 1 N N N N N N 17.282 -14.124 -0.914 -5.575 -0.480 1.895  H8  4GB 30 
4GB H9  H9  H 0 1 N N N N N N 15.099 -13.317 1.035  -5.215 1.094  -0.636 H9  4GB 31 
4GB H10 H10 H 0 1 N N N N N N 16.588 -14.237 1.439  -5.558 1.995  0.845  H10 4GB 32 
4GB H11 H11 H 0 1 N N N N N N 17.890 -12.268 0.537  -3.638 1.005  1.909  H11 4GB 33 
4GB H12 H12 H 0 1 N N N N N N 17.020 -12.047 2.093  -3.188 1.836  0.395  H12 4GB 34 
4GB H13 H13 H 0 1 N N N N N N 18.119 -8.024  0.144  -0.446 1.931  -0.282 H13 4GB 35 
4GB H14 H14 H 0 1 N N N N N N 17.906 -10.344 3.732  -0.278 -2.329 -0.172 H14 4GB 36 
4GB H15 H15 H 0 1 N N N N N N 20.333 -10.043 4.082  1.982  -2.225 0.798  H15 4GB 37 
4GB H16 H16 H 0 1 N N N N N N 22.800 -10.087 3.819  4.792  -1.096 2.281  H16 4GB 38 
4GB H17 H17 H 0 1 N N N N N N 23.430 -8.420  4.041  3.232  -1.937 2.122  H17 4GB 39 
4GB H19 H19 H 0 1 N N N N N N 21.515 -6.920  0.889  2.537  2.449  1.515  H19 4GB 40 
4GB H20 H20 H 0 1 N N N N N N 21.160 -5.546  -2.336 3.371  4.675  -0.439 H20 4GB 41 
4GB H21 H21 H 0 1 N N N N N N 21.217 -4.915  -0.655 1.807  5.497  -0.221 H21 4GB 42 
4GB H22 H22 H 0 1 N N N N N N 22.448 -6.099  -1.212 2.655  4.810  1.185  H22 4GB 43 
4GB S1  S2  S 0 1 N Y N N N N ?      ?       ?      4.506  -2.032 0.081  S1  4GB 44 
4GB C2  C16 C 0 1 N Y N N N N ?      ?       ?      5.964  -1.041 -0.349 C2  4GB 45 
4GB C18 C18 C 0 1 N Y N N N N ?      ?       ?      6.570  -1.566 -1.653 C18 4GB 46 
4GB H18 H18 H 0 1 N N N N N N ?      ?       ?      5.670  0.000  -0.479 H18 4GB 47 
4GB H23 H23 H 0 1 N N N N N N ?      ?       ?      6.702  -1.114 0.449  H23 4GB 48 
4GB H24 H24 H 0 1 N N N N N N ?      ?       ?      5.832  -1.493 -2.452 H24 4GB 49 
4GB H25 H25 H 0 1 N N N N N N ?      ?       ?      7.445  -0.971 -1.912 H25 4GB 50 
4GB H26 H26 H 0 1 N N N N N N ?      ?       ?      6.863  -2.608 -1.524 H26 4GB 51 
# 
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 
4GB C12 C11 SING N N 1  
4GB C12 C13 SING N N 2  
4GB C11 C10 SING N N 3  
4GB O1  C4  DOUB N N 4  
4GB C3  C4  SING N N 5  
4GB C13 N2  SING N N 6  
4GB C4  N1  SING N N 7  
4GB C10 C9  SING N N 8  
4GB N1  C5  SING N N 9  
4GB N2  C8  SING N N 10 
4GB N2  S2  SING N N 11 
4GB O3  S2  DOUB N N 12 
4GB C9  C8  SING N N 13 
4GB C6  C5  DOUB Y N 14 
4GB C6  C7  SING Y N 15 
4GB C5  C16 SING Y N 16 
4GB S2  C7  SING N N 17 
4GB S2  O2  DOUB N N 18 
4GB C7  C14 DOUB Y N 19 
4GB C16 O4  SING N N 20 
4GB C16 C15 DOUB Y N 21 
4GB O4  C17 SING N N 22 
4GB C14 C15 SING Y N 23 
4GB C13 H1  SING N N 24 
4GB C13 H2  SING N N 25 
4GB C12 H3  SING N N 26 
4GB C12 H4  SING N N 27 
4GB C11 H5  SING N N 28 
4GB C11 H6  SING N N 29 
4GB C10 H7  SING N N 30 
4GB C10 H8  SING N N 31 
4GB C9  H9  SING N N 32 
4GB C9  H10 SING N N 33 
4GB C8  H11 SING N N 34 
4GB C8  H12 SING N N 35 
4GB C6  H13 SING N N 36 
4GB C14 H14 SING N N 37 
4GB C15 H15 SING N N 38 
4GB C17 H16 SING N N 39 
4GB C17 H17 SING N N 40 
4GB N1  H19 SING N N 41 
4GB C3  H20 SING N N 42 
4GB C3  H21 SING N N 43 
4GB C3  H22 SING N N 44 
4GB C17 S1  SING N N 45 
4GB S1  C2  SING N N 46 
4GB C2  C18 SING N N 47 
4GB C2  H18 SING N N 48 
4GB C2  H23 SING N N 49 
4GB C18 H24 SING N N 50 
4GB C18 H25 SING N N 51 
4GB C18 H26 SING N N 52 
# 
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 
4GB SMILES           ACDLabs              12.01 "O=S(c1ccc(OCSCC)c(c1)NC(=O)C)(=O)N2CCCCCC2"                                                                                             
4GB InChI            InChI                1.03  "InChI=1S/C17H26N2O4S2/c1-3-24-13-23-17-9-8-15(12-16(17)18-14(2)20)25(21,22)19-10-6-4-5-7-11-19/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,18,20)" 
4GB InChIKey         InChI                1.03  AIEGOEOVERPZDG-UHFFFAOYSA-N                                                                                                              
4GB SMILES_CANONICAL CACTVS               3.385 "CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N2CCCCCC2"                                                                                             
4GB SMILES           CACTVS               3.385 "CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N2CCCCCC2"                                                                                             
4GB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCCCCC2"                                                                                               
4GB SMILES           "OpenEye OEToolkits" 1.9.2 "CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCCCCC2"                                                                                               
# 
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 
4GB "SYSTEMATIC NAME" ACDLabs              12.01 "N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide" 
4GB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-(azepan-1-ylsulfonyl)-2-(ethylsulfanylmethoxy)phenyl]ethanamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4GB "Create component" 2015-03-17 RCSB 
4GB "Initial release"  2016-10-12 RCSB 
4GB "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            4GB 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C3 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
