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 #