data_8EA
# 
_chem_comp.id                                    8EA 
_chem_comp.name                                  "N-(2-{[(4-chlorophenyl)methyl]disulfanyl}ethyl)decan-1-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H32 Cl N S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-27 
_chem_comp.pdbx_modified_date                    2017-06-09 
_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                        374.047 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8EA 
_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        5UM6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
8EA C10 C1  C  0 1 N N N 161.322 153.245 265.357 -3.461  -0.655 0.257  C10 8EA 1  
8EA C13 C2  C  0 1 N N N 161.936 151.333 273.869 -12.151 0.591  -0.165 C13 8EA 2  
8EA C15 C3  C  0 1 N N N 161.241 150.693 275.063 -13.395 0.347  0.692  C15 8EA 3  
8EA C17 C4  C  0 1 N N N 154.474 154.932 263.912 4.009   1.431  0.707  C17 8EA 4  
8EA C20 C5  C  0 1 Y N N 153.173 155.748 261.908 6.418   1.764  0.118  C20 8EA 5  
8EA C21 C6  C  0 1 Y N N 155.478 156.786 260.741 7.019   -0.846 0.807  C21 8EA 6  
8EA C22 C7  C  0 1 Y N N 153.091 156.385 260.671 7.716   1.301  0.005  C22 8EA 7  
8EA CL  CL1 CL 0 0 N N N 154.170 157.686 258.573 9.647   -0.585 0.214  CL  8EA 8  
8EA S02 S1  S  0 1 N N N 156.583 153.144 265.635 2.907   -0.902 -0.877 S02 8EA 9  
8EA S03 S2  S  0 1 N N N 156.175 155.017 264.696 3.118   1.137  -0.845 S03 8EA 10 
8EA N04 N1  N  0 1 N N N 160.102 151.203 264.548 -1.027  -0.885 0.119  N04 8EA 11 
8EA C05 C8  C  0 1 N N N 161.861 152.516 269.031 -7.184  0.090  -0.382 C05 8EA 12 
8EA C06 C9  C  0 1 N N N 161.011 153.125 267.900 -5.944  -0.404 0.366  C06 8EA 13 
8EA C07 C10 C  0 1 N N N 161.003 151.916 270.158 -8.428  -0.154 0.475  C07 8EA 14 
8EA C08 C11 C  0 1 N N N 161.882 153.644 266.735 -4.700  -0.160 -0.491 C08 8EA 15 
8EA C09 C12 C  0 1 N N N 161.864 151.475 271.352 -9.667  0.341  -0.274 C09 8EA 16 
8EA C11 C13 C  0 1 N N N 161.035 151.343 272.634 -10.911 0.097  0.583  C11 8EA 17 
8EA C12 C14 C  0 1 N N N 161.387 151.712 265.129 -2.217  -0.410 -0.599 C12 8EA 18 
8EA C14 C15 C  0 1 N N N 158.882 151.475 265.375 0.190   -0.666 -0.675 C14 8EA 19 
8EA C16 C16 C  0 1 N N N 157.754 152.147 264.549 1.405   -1.172 0.104  C16 8EA 20 
8EA C18 C17 C  0 1 Y N N 154.396 155.619 262.581 5.422   0.924  0.580  C18 8EA 21 
8EA C19 C18 C  0 1 Y N N 155.542 156.147 261.978 5.722   -0.381 0.924  C19 8EA 22 
8EA C23 C19 C  0 1 Y N N 154.253 156.894 260.110 8.018   -0.003 0.355  C23 8EA 23 
8EA H1  H1  H  0 1 N N N 161.911 153.746 264.575 -3.365  -0.114 1.199  H1  8EA 24 
8EA H2  H2  H  0 1 N N N 160.273 153.570 265.291 -3.559  -1.721 0.459  H2  8EA 25 
8EA H3  H3  H  0 1 N N N 162.849 150.764 273.640 -12.247 0.050  -1.107 H3  8EA 26 
8EA H4  H4  H  0 1 N N N 162.203 152.369 274.124 -12.052 1.658  -0.367 H4  8EA 27 
8EA H5  H5  H  0 1 N N N 161.917 150.703 275.930 -13.493 -0.720 0.893  H5  8EA 28 
8EA H6  H6  H  0 1 N N N 160.329 151.259 275.303 -13.299 0.887  1.633  H6  8EA 29 
8EA H7  H7  H  0 1 N N N 160.975 149.654 274.818 -14.278 0.699  0.159  H7  8EA 30 
8EA H8  H8  H  0 1 N N N 153.752 155.408 264.593 4.024   2.500  0.921  H8  8EA 31 
8EA H9  H9  H  0 1 N N N 154.206 153.874 263.774 3.507   0.905  1.520  H9  8EA 32 
8EA H10 H10 H  0 1 N N N 152.277 155.346 262.357 6.184   2.783  -0.150 H10 8EA 33 
8EA H11 H11 H  0 1 N N N 156.369 157.189 260.284 7.253   -1.865 1.076  H11 8EA 34 
8EA H12 H12 H  0 1 N N N 152.144 156.480 260.161 8.494   1.958  -0.355 H12 8EA 35 
8EA H13 H13 H  0 1 N N N 159.973 151.633 263.655 -0.951  -0.446 1.024  H13 8EA 36 
8EA H15 H15 H  0 1 N N N 162.493 151.721 268.608 -7.085  1.157  -0.584 H15 8EA 37 
8EA H16 H16 H  0 1 N N N 162.499 153.305 269.456 -7.280  -0.450 -1.324 H16 8EA 38 
8EA H17 H17 H  0 1 N N N 160.427 153.963 268.307 -5.849  0.136  1.308  H17 8EA 39 
8EA H18 H18 H  0 1 N N N 160.327 152.354 267.516 -6.043  -1.471 0.568  H18 8EA 40 
8EA H19 H19 H  0 1 N N N 160.281 152.673 270.499 -8.526  -1.220 0.676  H19 8EA 41 
8EA H20 H20 H  0 1 N N N 160.461 151.042 269.767 -8.332  0.387  1.416  H20 8EA 42 
8EA H21 H21 H  0 1 N N N 162.895 153.227 266.839 -4.602  0.907  -0.692 H21 8EA 43 
8EA H22 H22 H  0 1 N N N 161.930 154.741 266.792 -4.796  -0.701 -1.433 H22 8EA 44 
8EA H23 H23 H  0 1 N N N 162.320 150.501 271.121 -9.569  1.407  -0.475 H23 8EA 45 
8EA H24 H24 H  0 1 N N N 162.655 152.221 271.515 -9.763  -0.200 -1.215 H24 8EA 46 
8EA H25 H25 H  0 1 N N N 160.340 152.193 272.702 -10.816 0.637  1.525  H25 8EA 47 
8EA H26 H26 H  0 1 N N N 160.463 150.404 272.598 -11.010 -0.970 0.785  H26 8EA 48 
8EA H27 H27 H  0 1 N N N 161.570 151.212 266.092 -2.312  -0.951 -1.541 H27 8EA 49 
8EA H28 H28 H  0 1 N N N 162.210 151.486 264.436 -2.118  0.656  -0.801 H28 8EA 50 
8EA H29 H29 H  0 1 N N N 158.507 150.523 265.778 0.111   -1.209 -1.617 H29 8EA 51 
8EA H30 H30 H  0 1 N N N 159.158 152.141 266.206 0.305   0.398  -0.877 H30 8EA 52 
8EA H31 H31 H  0 1 N N N 158.209 152.819 263.807 1.290   -2.237 0.306  H31 8EA 53 
8EA H32 H32 H  0 1 N N N 157.179 151.365 264.031 1.484   -0.630 1.046  H32 8EA 54 
8EA H33 H33 H  0 1 N N N 156.494 156.058 262.480 4.942   -1.039 1.277  H33 8EA 55 
# 
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 
8EA CL  C23 SING N N 1  
8EA C23 C22 DOUB Y N 2  
8EA C23 C21 SING Y N 3  
8EA C22 C20 SING Y N 4  
8EA C21 C19 DOUB Y N 5  
8EA C20 C18 DOUB Y N 6  
8EA C19 C18 SING Y N 7  
8EA C18 C17 SING N N 8  
8EA C17 S03 SING N N 9  
8EA N04 C12 SING N N 10 
8EA N04 C14 SING N N 11 
8EA C16 C14 SING N N 12 
8EA C16 S02 SING N N 13 
8EA S03 S02 SING N N 14 
8EA C12 C10 SING N N 15 
8EA C10 C08 SING N N 16 
8EA C08 C06 SING N N 17 
8EA C06 C05 SING N N 18 
8EA C05 C07 SING N N 19 
8EA C07 C09 SING N N 20 
8EA C09 C11 SING N N 21 
8EA C11 C13 SING N N 22 
8EA C13 C15 SING N N 23 
8EA C10 H1  SING N N 24 
8EA C10 H2  SING N N 25 
8EA C13 H3  SING N N 26 
8EA C13 H4  SING N N 27 
8EA C15 H5  SING N N 28 
8EA C15 H6  SING N N 29 
8EA C15 H7  SING N N 30 
8EA C17 H8  SING N N 31 
8EA C17 H9  SING N N 32 
8EA C20 H10 SING N N 33 
8EA C21 H11 SING N N 34 
8EA C22 H12 SING N N 35 
8EA N04 H13 SING N N 36 
8EA C05 H15 SING N N 37 
8EA C05 H16 SING N N 38 
8EA C06 H17 SING N N 39 
8EA C06 H18 SING N N 40 
8EA C07 H19 SING N N 41 
8EA C07 H20 SING N N 42 
8EA C08 H21 SING N N 43 
8EA C08 H22 SING N N 44 
8EA C09 H23 SING N N 45 
8EA C09 H24 SING N N 46 
8EA C11 H25 SING N N 47 
8EA C11 H26 SING N N 48 
8EA C12 H27 SING N N 49 
8EA C12 H28 SING N N 50 
8EA C14 H29 SING N N 51 
8EA C14 H30 SING N N 52 
8EA C16 H31 SING N N 53 
8EA C16 H32 SING N N 54 
8EA C19 H33 SING N N 55 
# 
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 
8EA SMILES           ACDLabs              12.01 "C(CCCCCCCC)CNCCSSCc1ccc(cc1)Cl"                                                                                  
8EA InChI            InChI                1.03  "InChI=1S/C19H32ClNS2/c1-2-3-4-5-6-7-8-9-14-21-15-16-22-23-17-18-10-12-19(20)13-11-18/h10-13,21H,2-9,14-17H2,1H3" 
8EA InChIKey         InChI                1.03  MTCITSZEZJBERN-UHFFFAOYSA-N                                                                                       
8EA SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCNCCSSCc1ccc(Cl)cc1"                                                                                    
8EA SMILES           CACTVS               3.385 "CCCCCCCCCCNCCSSCc1ccc(Cl)cc1"                                                                                    
8EA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCNCCSSCc1ccc(cc1)Cl"                                                                                    
8EA SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCNCCSSCc1ccc(cc1)Cl"                                                                                    
# 
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 
8EA "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-{[(4-chlorophenyl)methyl]disulfanyl}ethyl)decan-1-amine"  
8EA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[(4-chlorophenyl)methyldisulfanyl]ethyl]decan-1-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8EA "Create component" 2017-01-27 RCSB 
8EA "Initial release"  2017-06-14 RCSB 
# 
