data_L7L
# 
_chem_comp.id                                    L7L 
_chem_comp.name                                  "(3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 Cl2 N3 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-20 
_chem_comp.pdbx_modified_date                    2023-04-21 
_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                        480.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L7L 
_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        8A62 
_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 
L7L C13  C1  C  0 1 Y N N -18.193 -21.588 1.432  -5.048 0.468  -0.700 C13  L7L 1  
L7L C20  C2  C  0 1 Y N N -18.715 -20.302 -0.517 -4.610 -1.770 0.104  C20  L7L 2  
L7L C22  C3  C  0 1 N N N -17.528 -22.586 -3.052 -0.729 1.135  -0.489 C22  L7L 3  
L7L C02  C4  C  0 1 N N N -19.278 -25.165 -7.710 4.376  0.339  -0.958 C02  L7L 4  
L7L C03  C5  C  0 1 N N N -17.970 -25.591 -7.020 3.616  1.510  -0.331 C03  L7L 5  
L7L C05  C6  C  0 1 N N N -17.811 -25.004 -4.587 1.379  1.975  0.516  C05  L7L 6  
L7L C06  C7  C  0 1 N N S -17.401 -24.097 -3.353 -0.037 1.554  0.812  C06  L7L 7  
L7L C07  C8  C  0 1 N N N -15.990 -24.573 -3.460 -0.798 2.726  1.436  C07  L7L 8  
L7L C08  C9  C  0 1 N N N -14.978 -24.064 -2.545 -2.227 2.290  1.768  C08  L7L 9  
L7L C09  C10 C  0 1 N N N -15.172 -22.577 -2.396 -2.944 1.879  0.477  C09  L7L 10 
L7L C11  C11 C  0 1 N N N -16.634 -21.684 -0.563 -2.693 -0.326 -0.557 C11  L7L 11 
L7L C12  C12 C  0 1 Y N N -17.903 -21.203 0.139  -4.141 -0.546 -0.381 C12  L7L 12 
L7L C14  C13 C  0 1 Y N N -19.334 -21.080 2.032  -6.400 0.259  -0.535 C14  L7L 13 
L7L C16  C14 C  0 1 Y N N -20.174 -20.204 1.375  -6.863 -0.962 -0.057 C16  L7L 14 
L7L C18  C15 C  0 1 Y N N -19.837 -19.808 0.108  -5.964 -1.976 0.257  C18  L7L 15 
L7L N04  N1  N  0 1 N N N -17.578 -24.655 -5.973 2.239  1.100  -0.043 N04  L7L 16 
L7L N10  N2  N  0 1 N N N -16.545 -22.249 -1.922 -2.142 0.852  -0.203 N10  L7L 17 
L7L O17  O1  O  0 1 N N N -21.319 -19.691 1.975  -8.195 -1.165 0.105  O17  L7L 18 
L7L O21  O2  O  0 1 N N N -15.627 -21.509 0.057  -1.996 -1.207 -1.022 O21  L7L 19 
L7L O23  O3  O  0 1 N N N -18.224 -26.100 -4.341 1.745  3.101  0.779  O23  L7L 20 
L7L S01  S1  S  0 1 N N N -20.518 -24.658 -6.471 6.080  0.845  -1.316 S01  L7L 21 
L7L CL15 CL1 CL 0 0 N N N -19.704 -21.649 3.666  -7.527 1.521  -0.923 CL15 L7L 22 
L7L CL19 CL2 CL 0 0 N N N -20.887 -18.651 -0.718 -6.547 -3.496 0.858  CL19 L7L 23 
L7L H131 H1  H  0 0 N N N -17.546 -22.269 1.964  -4.689 1.417  -1.070 H131 L7L 24 
L7L H201 H2  H  0 0 N N N -18.471 -19.984 -1.520 -3.912 -2.558 0.347  H201 L7L 25 
L7L H221 H3  H  0 0 N N N -17.279 -22.003 -3.951 -0.658 1.942  -1.217 H221 L7L 26 
L7L H222 H4  H  0 0 N N N -18.556 -22.352 -2.736 -0.251 0.240  -0.887 H222 L7L 27 
L7L H021 H5  H  0 0 N N N -19.073 -24.320 -8.384 4.384  -0.502 -0.264 H021 L7L 28 
L7L H022 H6  H  0 0 N N N -19.673 -26.011 -8.292 3.884  0.041  -1.884 H022 L7L 29 
L7L H032 H7  H  0 0 N N N -18.111 -26.586 -6.573 4.108  1.808  0.594  H032 L7L 30 
L7L H031 H8  H  0 0 N N N -17.170 -25.638 -7.773 3.607  2.350  -1.025 H031 L7L 31 
L7L H061 H9  H  0 0 N N N -17.825 -24.605 -2.474 -0.029 0.714  1.507  H061 L7L 32 
L7L H071 H10 H  0 0 N N N -16.013 -25.665 -3.332 -0.294 3.042  2.349  H071 L7L 33 
L7L H072 H11 H  0 0 N N N -15.649 -24.330 -4.477 -0.827 3.557  0.730  H072 L7L 34 
L7L H081 H12 H  0 0 N N N -15.085 -24.552 -1.565 -2.199 1.443  2.454  H081 L7L 35 
L7L H082 H13 H  0 0 N N N -13.976 -24.269 -2.949 -2.762 3.118  2.233  H082 L7L 36 
L7L H091 H14 H  0 0 N N N -14.442 -22.193 -1.669 -3.927 1.474  0.719  H091 L7L 37 
L7L H092 H15 H  0 0 N N N -15.006 -22.096 -3.371 -3.053 2.747  -0.172 H092 L7L 38 
L7L H041 H16 H  0 0 N N N -17.153 -23.781 -6.210 1.947  0.200  -0.254 H041 L7L 39 
L7L H171 H17 H  0 0 N N N -21.414 -20.060 2.845  -8.636 -1.527 -0.676 H171 L7L 40 
L7L S1   S2  S  0 1 N Y N ?       ?       ?      6.909  1.025  0.551  S1   L7L 41 
L7L C2   C16 C  0 1 N Y N ?       ?       ?      7.430  -0.671 0.930  C2   L7L 42 
L7L C3   C17 C  0 1 N Y N ?       ?       ?      8.614  -1.052 0.039  C3   L7L 43 
L7L N1   N3  N  0 1 N Y N ?       ?       ?      9.037  -2.425 0.346  N1   L7L 44 
L7L C4   C18 C  0 1 N Y N ?       ?       ?      7.995  -3.392 -0.025 C4   L7L 45 
L7L C5   C19 C  0 1 N Y N ?       ?       ?      10.310 -2.744 -0.313 C5   L7L 46 
L7L H1   H18 H  0 1 N Y N ?       ?       ?      7.728  -0.734 1.977  H1   L7L 47 
L7L H2   H19 H  0 1 N Y N ?       ?       ?      6.602  -1.356 0.746  H2   L7L 48 
L7L H3   H20 H  0 1 N Y N ?       ?       ?      8.316  -0.989 -1.007 H3   L7L 49 
L7L H4   H21 H  0 1 N Y N ?       ?       ?      9.442  -0.367 0.223  H4   L7L 50 
L7L H5   H22 H  0 1 N Y N ?       ?       ?      7.795  -3.318 -1.094 H5   L7L 51 
L7L H6   H23 H  0 1 N Y N ?       ?       ?      8.333  -4.400 0.213  H6   L7L 52 
L7L H7   H24 H  0 1 N Y N ?       ?       ?      7.083  -3.174 0.531  H7   L7L 53 
L7L H8   H25 H  0 1 N Y N ?       ?       ?      11.081 -2.056 0.033  H8   L7L 54 
L7L H9   H26 H  0 1 N Y N ?       ?       ?      10.599 -3.766 -0.069 H9   L7L 55 
L7L H10  H27 H  0 1 N Y N ?       ?       ?      10.194 -2.647 -1.393 H10  L7L 56 
# 
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 
L7L C02  C03  SING N N 1  
L7L C02  S01  SING N N 2  
L7L C03  N04  SING N N 3  
L7L N04  C05  SING N N 4  
L7L C05  O23  DOUB N N 5  
L7L C05  C06  SING N N 6  
L7L C07  C06  SING N N 7  
L7L C07  C08  SING N N 8  
L7L C06  C22  SING N N 9  
L7L C22  N10  SING N N 10 
L7L C08  C09  SING N N 11 
L7L C09  N10  SING N N 12 
L7L N10  C11  SING N N 13 
L7L CL19 C18  SING N N 14 
L7L C11  O21  DOUB N N 15 
L7L C11  C12  SING N N 16 
L7L C20  C18  DOUB Y N 17 
L7L C20  C12  SING Y N 18 
L7L C18  C16  SING Y N 19 
L7L C12  C13  DOUB Y N 20 
L7L C16  O17  SING N N 21 
L7L C16  C14  DOUB Y N 22 
L7L C13  C14  SING Y N 23 
L7L C14  CL15 SING N N 24 
L7L C13  H131 SING N N 25 
L7L C20  H201 SING N N 26 
L7L C22  H221 SING N N 27 
L7L C22  H222 SING N N 28 
L7L C02  H021 SING N N 29 
L7L C02  H022 SING N N 30 
L7L C03  H032 SING N N 31 
L7L C03  H031 SING N N 32 
L7L C06  H061 SING N N 33 
L7L C07  H071 SING N N 34 
L7L C07  H072 SING N N 35 
L7L C08  H081 SING N N 36 
L7L C08  H082 SING N N 37 
L7L C09  H091 SING N N 38 
L7L C09  H092 SING N N 39 
L7L N04  H041 SING N N 40 
L7L O17  H171 SING N N 41 
L7L S01  S1   SING N N 42 
L7L S1   C2   SING N N 43 
L7L C2   C3   SING N N 44 
L7L C3   N1   SING N N 45 
L7L N1   C4   SING N N 46 
L7L N1   C5   SING N N 47 
L7L C2   H1   SING N N 48 
L7L C2   H2   SING N N 49 
L7L C3   H3   SING N N 50 
L7L C3   H4   SING N N 51 
L7L C4   H5   SING N N 52 
L7L C4   H6   SING N N 53 
L7L C4   H7   SING N N 54 
L7L C5   H8   SING N N 55 
L7L C5   H9   SING N N 56 
L7L C5   H10  SING N N 57 
# 
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 
L7L InChI            InChI                1.06    "InChI=1S/C19H27Cl2N3O3S2/c1-23(2)7-9-29-28-8-5-22-18(26)13-4-3-6-24(12-13)19(27)14-10-15(20)17(25)16(21)11-14/h10-11,13,25H,3-9,12H2,1-2H3,(H,22,26)/t13-/m0/s1" 
L7L InChIKey         InChI                1.06    UKBAKSHRJHOHKZ-ZDUSSCGKSA-N                                                                                                                                       
L7L SMILES_CANONICAL CACTVS               3.385   "CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(Cl)c(O)c(Cl)c2"                                                                                                         
L7L SMILES           CACTVS               3.385   "CN(C)CCSSCCNC(=O)[CH]1CCCN(C1)C(=O)c2cc(Cl)c(O)c(Cl)c2"                                                                                                          
L7L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(c(c(c2)Cl)O)Cl"                                                                                                         
L7L SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)CCSSCCNC(=O)C1CCCN(C1)C(=O)c2cc(c(c(c2)Cl)O)Cl"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           L7L 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
L7L "Create component"  2022-06-20 PDBE 
L7L "Modify descriptor" 2022-08-22 RCSB 
L7L "Initial release"   2023-04-26 RCSB 
# 
