data_A1D7B
# 
_chem_comp.id                                    A1D7B 
_chem_comp.name                                  "~{S}-(2-acetamidoethyl) (6~{S})-6-chloranyldecanethioate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H26 Cl N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-29 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        307.880 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7B 
_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        8YT0 
_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 
A1D7B C10  C1  C  0 1 N N N N N N -6.614  -14.064 13.638 -3.276  0.567  0.081  C10  A1D7B 1  
A1D7B C13  C2  C  0 1 N N N N N N -4.039  -14.621 16.368 -7.096  0.353  -0.333 C13  A1D7B 2  
A1D7B C01  C3  C  0 1 N N N N N N -12.924 -11.102 12.398 8.034   0.393  0.144  C01  A1D7B 3  
A1D7B C03  C4  C  0 1 N N N N N N -12.962 -12.790 10.697 5.725   -0.309 -0.191 C03  A1D7B 4  
A1D7B C04  C5  C  0 1 N N N N N N -11.490 -12.940 10.333 4.320   0.252  0.036  C04  A1D7B 5  
A1D7B C06  C6  C  0 1 N N N N N N -9.219  -14.634 11.097 1.651   -0.105 -0.152 C06  A1D7B 6  
A1D7B C07  C7  C  0 1 N N N N N N -8.591  -15.738 11.926 0.311   -0.731 -0.441 C07  A1D7B 7  
A1D7B C08  C8  C  0 1 N N N N N N -8.718  -15.354 13.387 -0.802  0.236  -0.033 C08  A1D7B 8  
A1D7B C09  C9  C  0 1 N N N N N N -8.126  -13.972 13.580 -2.162  -0.400 -0.327 C09  A1D7B 9  
A1D7B C11  C10 C  0 1 N N S N N N -6.193  -14.349 15.072 -4.636  -0.069 -0.213 C11  A1D7B 10 
A1D7B C12  C11 C  0 1 N N N N N N -4.752  -13.900 15.237 -5.746  0.944  0.078  C12  A1D7B 11 
A1D7B C14  C12 C  0 1 N N N N N N -2.561  -14.853 16.060 -8.205  1.366  -0.042 C14  A1D7B 12 
A1D7B C18  C13 C  0 1 N N N N N N -12.862 -10.696 13.858 9.057   1.403  0.596  C18  A1D7B 13 
A1D7B C19  C14 C  0 1 N N N N N N -2.234  -14.714 14.570 -9.556  0.775  -0.453 C19  A1D7B 14 
A1D7B N02  N1  N  0 1 N N N N N N -12.923 -12.503 12.099 6.720   0.672  0.249  N02  A1D7B 15 
A1D7B O15  O1  O  0 1 N N N N N N -12.985 -10.315 11.503 8.393   -0.670 -0.316 O15  A1D7B 16 
A1D7B O16  O2  O  0 1 N N N N N N -8.592  -13.997 10.308 1.710   1.006  0.333  O16  A1D7B 17 
A1D7B S05  S1  S  0 1 N N N N N N -10.973 -14.317 11.387 3.091   -0.961 -0.507 S05  A1D7B 18 
A1D7B CL17 CL1 CL 0 0 N N N N N N -6.364  -16.101 15.411 -4.859  -1.521 0.832  CL17 A1D7B 19 
A1D7B H1   H1  H  0 1 N N N N N N -6.268  -14.877 12.983 -3.198  0.782  1.147  H1   A1D7B 20 
A1D7B H2   H2  H  0 1 N N N N N N -6.173  -13.113 13.306 -3.178  1.493  -0.485 H2   A1D7B 21 
A1D7B H3   H3  H  0 1 N N N N N N -4.120  -14.014 17.282 -7.083  0.124  -1.398 H3   A1D7B 22 
A1D7B H4   H4  H  0 1 N N N N N N -4.525  -15.595 16.530 -7.280  -0.560 0.233  H4   A1D7B 23 
A1D7B H5   H5  H  0 1 N N N N N N -13.425 -11.964 10.138 5.845   -1.230 0.380  H5   A1D7B 24 
A1D7B H6   H6  H  0 1 N N N N N N -13.514 -13.721 10.500 5.865   -0.519 -1.251 H6   A1D7B 25 
A1D7B H7   H7  H  0 1 N N N N N N -11.366 -13.185 9.268  4.179   0.461  1.097  H7   A1D7B 26 
A1D7B H8   H8  H  0 1 N N N N N N -10.926 -12.025 10.567 4.199   1.172  -0.535 H8   A1D7B 27 
A1D7B H9   H9  H  0 1 N N N N N N -9.115  -16.687 11.742 0.233   -0.946 -1.507 H9   A1D7B 28 
A1D7B H10  H10 H  0 1 N N N N N N -7.529  -15.848 11.659 0.213   -1.658 0.125  H10  A1D7B 29 
A1D7B H11  H11 H  0 1 N N N N N N -9.779  -15.346 13.677 -0.724  0.451  1.033  H11  A1D7B 30 
A1D7B H12  H12 H  0 1 N N N N N N -8.174  -16.080 14.009 -0.704  1.162  -0.599 H12  A1D7B 31 
A1D7B H13  H13 H  0 1 N N N N N N -8.421  -13.328 12.738 -2.260  -1.326 0.239  H13  A1D7B 32 
A1D7B H14  H14 H  0 1 N N N N N N -8.502  -13.542 14.520 -2.240  -0.615 -1.392 H14  A1D7B 33 
A1D7B H15  H15 H  0 1 N N N N N N -6.846  -13.815 15.778 -4.680  -0.365 -1.261 H15  A1D7B 34 
A1D7B H16  H16 H  0 1 N N N N N N -4.212  -14.097 14.299 -5.562  1.857  -0.488 H16  A1D7B 35 
A1D7B H17  H17 H  0 1 N N N N N N -4.742  -12.820 15.446 -5.759  1.173  1.144  H17  A1D7B 36 
A1D7B H18  H18 H  0 1 N N N N N N -1.966  -14.117 16.620 -8.218  1.595  1.024  H18  A1D7B 37 
A1D7B H19  H19 H  0 1 N N N N N N -2.290  -15.868 16.386 -8.021  2.279  -0.608 H19  A1D7B 38 
A1D7B H20  H20 H  0 1 N N N N N N -12.883 -9.599  13.935 8.550   2.289  0.976  H20  A1D7B 39 
A1D7B H21  H21 H  0 1 N N N N N N -13.726 -11.117 14.393 9.671   0.969  1.385  H21  A1D7B 40 
A1D7B H22  H22 H  0 1 N N N N N N -11.932 -11.078 14.305 9.691   1.680  -0.246 H22  A1D7B 41 
A1D7B H23  H23 H  0 1 N N N N N N -1.160  -14.891 14.412 -9.543  0.546  -1.518 H23  A1D7B 42 
A1D7B H24  H24 H  0 1 N N N N N N -2.816  -15.451 13.997 -9.740  -0.139 0.113  H24  A1D7B 43 
A1D7B H25  H25 H  0 1 N N N N N N -2.492  -13.700 14.231 -10.346 1.496  -0.246 H25  A1D7B 44 
A1D7B H26  H26 H  0 1 N N N N N N -12.897 -13.213 12.803 6.432   1.523  0.616  H26  A1D7B 45 
# 
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 
A1D7B C01 C18  SING N N 1  
A1D7B C01 N02  SING N N 2  
A1D7B C01 O15  DOUB N N 3  
A1D7B C03 C04  SING N N 4  
A1D7B C03 N02  SING N N 5  
A1D7B C04 S05  SING N N 6  
A1D7B C06 C07  SING N N 7  
A1D7B C06 O16  DOUB N N 8  
A1D7B C06 S05  SING N N 9  
A1D7B C07 C08  SING N N 10 
A1D7B C08 C09  SING N N 11 
A1D7B C09 C10  SING N N 12 
A1D7B C10 C11  SING N N 13 
A1D7B C11 C12  SING N N 14 
A1D7B C11 CL17 SING N N 15 
A1D7B C12 C13  SING N N 16 
A1D7B C13 C14  SING N N 17 
A1D7B C14 C19  SING N N 18 
A1D7B C10 H1   SING N N 19 
A1D7B C10 H2   SING N N 20 
A1D7B C13 H3   SING N N 21 
A1D7B C13 H4   SING N N 22 
A1D7B C03 H5   SING N N 23 
A1D7B C03 H6   SING N N 24 
A1D7B C04 H7   SING N N 25 
A1D7B C04 H8   SING N N 26 
A1D7B C07 H9   SING N N 27 
A1D7B C07 H10  SING N N 28 
A1D7B C08 H11  SING N N 29 
A1D7B C08 H12  SING N N 30 
A1D7B C09 H13  SING N N 31 
A1D7B C09 H14  SING N N 32 
A1D7B C11 H15  SING N N 33 
A1D7B C12 H16  SING N N 34 
A1D7B C12 H17  SING N N 35 
A1D7B C14 H18  SING N N 36 
A1D7B C14 H19  SING N N 37 
A1D7B C18 H20  SING N N 38 
A1D7B C18 H21  SING N N 39 
A1D7B C18 H22  SING N N 40 
A1D7B C19 H23  SING N N 41 
A1D7B C19 H24  SING N N 42 
A1D7B C19 H25  SING N N 43 
A1D7B N02 H26  SING N N 44 
# 
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 
A1D7B InChI            InChI                1.06  "InChI=1S/C14H26ClNO2S/c1-3-4-7-13(15)8-5-6-9-14(18)19-11-10-16-12(2)17/h13H,3-11H2,1-2H3,(H,16,17)/t13-/m0/s1" 
A1D7B InChIKey         InChI                1.06  RVXSYHFIMKPVIW-ZDUSSCGKSA-N                                                                                     
A1D7B SMILES_CANONICAL CACTVS               3.385 "CCCC[C@H](Cl)CCCCC(=O)SCCNC(C)=O"                                                                              
A1D7B SMILES           CACTVS               3.385 "CCCC[CH](Cl)CCCCC(=O)SCCNC(C)=O"                                                                               
A1D7B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@@H](CCCCC(=O)SCCNC(=O)C)Cl"                                                                             
A1D7B SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC(CCCCC(=O)SCCNC(=O)C)Cl"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1D7B 
_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        "~{S}-(2-acetamidoethyl) (6~{S})-6-chloranyldecanethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7B "Create component" 2024-03-29 PDBC 
A1D7B "Initial release"  2025-02-26 RCSB 
# 
