data_4KU # _chem_comp.id 4KU _chem_comp.name ;2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid} ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N2 O6 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-01 _chem_comp.pdbx_modified_date 2015-10-30 _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 464.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KU _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 4YZF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4KU OAE O1 O 0 1 N N N 7.464 -2.489 39.042 -3.187 4.120 -0.485 OAE 4KU 1 4KU SBA S1 S 0 1 N N N 8.293 -1.414 38.519 -2.057 3.167 -0.123 SBA 4KU 2 4KU OAA O2 O 0 1 N N N 8.258 -1.635 37.090 -1.095 3.271 -1.164 OAA 4KU 3 4KU OAB O3 O 0 1 N N N 9.646 -1.779 38.913 -1.752 3.407 1.243 OAB 4KU 4 4KU CAY C1 C 0 1 Y N N 7.724 0.223 38.931 -2.707 1.532 -0.208 CAY 4KU 5 4KU CAO C2 C 0 1 Y N N 7.110 1.003 37.934 -4.073 1.330 -0.186 CAO 4KU 6 4KU CAU C3 C 0 1 Y N N 6.634 2.288 38.185 -4.585 0.041 -0.253 CAU 4KU 7 4KU NAS N1 N 0 1 N N N 6.018 3.010 37.099 -5.966 -0.167 -0.231 NAS 4KU 8 4KU CAI C4 C 0 1 N N N 5.220 4.191 37.249 -6.503 -1.528 -0.302 CAI 4KU 9 4KU SAG S2 S 0 1 N N N 5.943 5.676 37.373 -6.822 -2.140 1.376 SAG 4KU 10 4KU CAK C5 C 0 1 Y N N 6.768 2.824 39.463 -3.719 -1.043 -0.341 CAK 4KU 11 4KU CAM C6 C 0 1 Y N N 7.372 2.070 40.466 -2.354 -0.834 -0.363 CAM 4KU 12 4KU CAW C7 C 0 1 Y N N 7.842 0.776 40.213 -1.849 0.451 -0.302 CAW 4KU 13 4KU CAQ C8 C 0 1 N N N 8.502 0.003 41.346 -0.359 0.675 -0.332 CAQ 4KU 14 4KU CAR C9 C 0 1 N N N 8.942 1.133 42.207 0.360 -0.675 -0.341 CAR 4KU 15 4KU CAX C10 C 0 1 Y N N 9.912 0.801 43.289 1.850 -0.451 -0.312 CAX 4KU 16 4KU CAN C11 C 0 1 Y N N 10.454 -0.460 43.442 2.356 0.834 -0.376 CAN 4KU 17 4KU CAL C12 C 0 1 Y N N 11.357 -0.658 44.486 3.721 1.042 -0.350 CAL 4KU 18 4KU CAV C13 C 0 1 Y N N 11.705 0.364 45.359 4.586 -0.041 -0.257 CAV 4KU 19 4KU NAT N2 N 0 1 N N N 12.645 0.083 46.413 5.967 0.167 -0.230 NAT 4KU 20 4KU CAJ C14 C 0 1 N N N 12.782 0.887 47.618 6.505 1.527 -0.298 CAJ 4KU 21 4KU SAH S3 S 0 1 N N N 12.989 2.548 47.592 6.815 2.140 1.381 SAH 4KU 22 4KU CAP C15 C 0 1 Y N N 11.153 1.622 45.178 4.074 -1.331 -0.192 CAP 4KU 23 4KU CAZ C16 C 0 1 Y N N 10.253 1.859 44.141 2.708 -1.532 -0.214 CAZ 4KU 24 4KU SBB S4 S 0 1 N N N 9.550 3.472 43.909 2.057 -3.167 -0.124 SBB 4KU 25 4KU OAF O4 O 0 1 N N N 8.144 3.512 44.210 1.734 -3.395 1.241 OAF 4KU 26 4KU OAD O5 O 0 1 N N N 9.614 4.038 42.572 1.110 -3.280 -1.177 OAD 4KU 27 4KU OAC O6 O 0 1 N N N 10.144 4.488 44.752 3.193 -4.122 -0.462 OAC 4KU 28 4KU H1 H1 H 0 1 N N N 7.004 0.592 36.941 -4.743 2.175 -0.117 H1 4KU 29 4KU H2 H2 H 0 1 N N N 5.429 2.347 36.637 -6.569 0.590 -0.170 H2 4KU 30 4KU H3 H3 H 0 1 N N N 4.553 4.236 36.375 -7.434 -1.522 -0.869 H3 4KU 31 4KU H4 H4 H 0 1 N N N 4.620 4.054 38.161 -5.781 -2.178 -0.795 H4 4KU 32 4KU H5 H5 H 0 1 N N N 4.918 6.467 37.492 -7.304 -3.377 1.160 H5 4KU 33 4KU H6 H6 H 0 1 N N N 6.406 3.819 39.675 -4.114 -2.047 -0.393 H6 4KU 34 4KU H7 H7 H 0 1 N N N 7.480 2.490 41.455 -1.681 -1.676 -0.432 H7 4KU 35 4KU H8 H8 H 0 1 N N N 7.786 -0.651 41.865 -0.094 1.234 -1.230 H8 4KU 36 4KU H9 H9 H 0 1 N N N 9.354 -0.595 40.990 -0.058 1.241 0.550 H9 4KU 37 4KU H10 H10 H 0 1 N N N 9.410 1.887 41.557 0.062 -1.251 0.535 H10 4KU 38 4KU H11 H11 H 0 1 N N N 8.046 1.562 42.680 0.093 -1.223 -1.245 H11 4KU 39 4KU H12 H12 H 0 1 N N N 10.187 -1.266 42.775 1.683 1.675 -0.448 H12 4KU 40 4KU H13 H13 H 0 1 N N N 11.798 -1.635 44.619 4.116 2.046 -0.401 H13 4KU 41 4KU H14 H14 H 0 1 N N N 12.431 -0.842 46.727 6.570 -0.591 -0.165 H14 4KU 42 4KU H15 H15 H 0 1 N N N 11.872 0.705 48.208 7.438 1.521 -0.861 H15 4KU 43 4KU H16 H16 H 0 1 N N N 13.653 0.482 48.154 5.785 2.178 -0.794 H16 4KU 44 4KU H17 H17 H 0 1 N N N 13.063 2.831 48.859 7.298 3.377 1.168 H17 4KU 45 4KU H18 H18 H 0 1 N N N 11.423 2.426 45.847 4.744 -2.175 -0.121 H18 4KU 46 4KU H19 H19 H 0 1 N N N 7.141 -3.019 38.323 -2.935 5.054 -0.469 H19 4KU 47 4KU H20 H20 H 0 1 N N N 10.407 5.229 44.218 2.941 -5.056 -0.441 H20 4KU 48 # 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 4KU OAA SBA DOUB N N 1 4KU NAS CAI SING N N 2 4KU NAS CAU SING N N 3 4KU CAI SAG SING N N 4 4KU CAO CAU DOUB Y N 5 4KU CAO CAY SING Y N 6 4KU CAU CAK SING Y N 7 4KU SBA OAB DOUB N N 8 4KU SBA CAY SING N N 9 4KU SBA OAE SING N N 10 4KU CAY CAW DOUB Y N 11 4KU CAK CAM DOUB Y N 12 4KU CAW CAM SING Y N 13 4KU CAW CAQ SING N N 14 4KU CAQ CAR SING N N 15 4KU CAR CAX SING N N 16 4KU OAD SBB DOUB N N 17 4KU CAX CAN DOUB Y N 18 4KU CAX CAZ SING Y N 19 4KU CAN CAL SING Y N 20 4KU SBB CAZ SING N N 21 4KU SBB OAF DOUB N N 22 4KU SBB OAC SING N N 23 4KU CAZ CAP DOUB Y N 24 4KU CAL CAV DOUB Y N 25 4KU CAP CAV SING Y N 26 4KU CAV NAT SING N N 27 4KU NAT CAJ SING N N 28 4KU SAH CAJ SING N N 29 4KU CAO H1 SING N N 30 4KU NAS H2 SING N N 31 4KU CAI H3 SING N N 32 4KU CAI H4 SING N N 33 4KU SAG H5 SING N N 34 4KU CAK H6 SING N N 35 4KU CAM H7 SING N N 36 4KU CAQ H8 SING N N 37 4KU CAQ H9 SING N N 38 4KU CAR H10 SING N N 39 4KU CAR H11 SING N N 40 4KU CAN H12 SING N N 41 4KU CAL H13 SING N N 42 4KU NAT H14 SING N N 43 4KU CAJ H15 SING N N 44 4KU CAJ H16 SING N N 45 4KU SAH H17 SING N N 46 4KU CAP H18 SING N N 47 4KU OAE H19 SING N N 48 4KU OAC H20 SING N N 49 # 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 4KU SMILES ACDLabs 12.01 "OS(=O)(c1c(ccc(c1)NCS)CCc2ccc(NCS)cc2S(=O)(O)=O)=O" 4KU InChI InChI 1.03 "InChI=1S/C16H20N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8,17-18,25-26H,1-2,9-10H2,(H,19,20,21)(H,22,23,24)" 4KU InChIKey InChI 1.03 LJEHNCSYWIAXRX-UHFFFAOYSA-N 4KU SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2[S](O)(=O)=O" 4KU SMILES CACTVS 3.385 "O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2[S](O)(=O)=O" 4KU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1NCS)S(=O)(=O)O)CCc2ccc(cc2S(=O)(=O)O)NCS" 4KU SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1NCS)S(=O)(=O)O)CCc2ccc(cc2S(=O)(=O)O)NCS" # 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 4KU "SYSTEMATIC NAME" ACDLabs 12.01 ;2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid} ; 4KU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(sulfanylmethylamino)-2-[2-[4-(sulfanylmethylamino)-2-sulfo-phenyl]ethyl]benzenesulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4KU "Create component" 2015-04-01 EBI 4KU "Initial release" 2015-11-04 RCSB #