data_5S8 # _chem_comp.id 5S8 _chem_comp.name "~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N3 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-19 _chem_comp.pdbx_modified_date 2016-02-19 _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 489.608 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5S8 _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 5EUQ _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 5S8 CAB C1 C 0 1 Y N N -228.462 221.291 419.278 -7.899 -1.954 -0.920 CAB 5S8 1 5S8 CAC C2 C 0 1 Y N N -227.349 221.234 420.104 -8.385 -1.020 -0.018 CAC 5S8 2 5S8 CAD C3 C 0 1 Y N N -226.472 220.156 420.000 -7.521 -0.402 0.875 CAD 5S8 3 5S8 CAE C4 C 0 1 Y N N -228.702 220.275 418.348 -6.554 -2.270 -0.931 CAE 5S8 4 5S8 CAF C5 C 0 1 Y N N -227.824 219.198 418.246 -5.689 -1.653 -0.037 CAF 5S8 5 5S8 CAG C6 C 0 1 Y N N -226.710 219.140 419.071 -6.177 -0.717 0.866 CAG 5S8 6 5S8 CAL C7 C 0 1 Y N N -224.558 218.790 415.802 -0.547 0.300 0.112 CAL 5S8 7 5S8 CAM C8 C 0 1 Y N N -225.919 218.539 415.512 -1.889 0.616 0.121 CAM 5S8 8 5S8 CAN C9 C 0 1 Y N N -226.554 219.196 414.431 -2.291 1.943 0.196 CAN 5S8 9 5S8 CAP C10 C 0 1 N N N -228.354 218.864 412.751 -3.958 3.636 0.283 CAP 5S8 10 5S8 CAQ C11 C 0 1 Y N N -223.823 219.702 415.024 0.408 1.316 0.177 CAQ 5S8 11 5S8 CAR C12 C 0 1 Y N N -224.444 220.365 413.953 -0.000 2.648 0.252 CAR 5S8 12 5S8 CAS C13 C 0 1 Y N N -225.812 220.112 413.658 -1.344 2.956 0.261 CAS 5S8 13 5S8 CAT C14 C 0 1 Y N N -222.318 219.959 415.376 1.848 0.981 0.168 CAT 5S8 14 5S8 CAU C15 C 0 1 Y N N -221.259 220.432 414.480 2.793 1.563 -0.599 CAU 5S8 15 5S8 CAV C16 C 0 1 N N N -221.415 220.761 413.035 2.486 2.668 -1.577 CAV 5S8 16 5S8 CAY C17 C 0 1 Y N N -220.141 220.128 416.700 4.143 0.133 0.452 CAY 5S8 17 5S8 NAH N1 N 0 1 N N N -228.079 218.153 417.289 -4.327 -1.973 -0.047 NAH 5S8 18 5S8 NAX N2 N 0 1 N N N -219.133 220.085 417.742 5.345 -0.487 0.767 NAX 5S8 19 5S8 NAZ N3 N 0 1 Y N N -219.897 220.530 415.338 4.006 1.084 -0.420 NAZ 5S8 20 5S8 OAA O1 O 0 1 N N N -227.101 222.257 421.042 -9.709 -0.709 -0.008 OAA 5S8 21 5S8 OAI O2 O 0 1 N N N -225.997 216.657 417.428 -1.919 -1.836 -0.023 OAI 5S8 22 5S8 OAK O3 O 0 1 N N N -227.322 216.298 415.721 -3.724 -0.048 -1.370 OAK 5S8 23 5S8 OAO O4 O 0 1 N N N -227.964 218.916 414.150 -3.615 2.251 0.205 OAO 5S8 24 5S8 SAJ S1 S 0 1 N N N -226.840 217.379 416.511 -3.129 -0.700 0.036 SAJ 5S8 25 5S8 SAW S2 S 0 1 Y N N -221.684 219.750 416.781 2.634 -0.243 1.161 SAW 5S8 26 5S8 CBA C18 C 0 1 N N N -219.391 220.072 419.189 6.481 -0.107 0.150 CBA 5S8 27 5S8 CBC C19 C 0 1 N N N -220.779 220.107 419.814 7.786 -0.780 0.493 CBC 5S8 28 5S8 CBD C20 C 0 1 N N N -221.502 221.445 419.656 8.938 -0.178 -0.338 CBD 5S8 29 5S8 CBE C21 C 0 1 N N N -220.766 219.981 421.313 7.753 -2.271 0.074 CBE 5S8 30 5S8 CBF C22 C 0 1 N N N -222.160 220.330 421.666 9.255 -2.615 -0.081 CBF 5S8 31 5S8 CBG C23 C 0 1 N N N -222.313 221.635 420.968 9.872 -1.345 -0.703 CBG 5S8 32 5S8 OBB O5 O 0 1 N N N -218.422 220.029 419.927 6.454 0.776 -0.681 OBB 5S8 33 5S8 HAB H1 H 0 1 N N N -229.146 222.123 419.354 -8.572 -2.437 -1.612 HAB 5S8 34 5S8 HAD H2 H 0 1 N N N -225.604 220.106 420.641 -7.901 0.325 1.577 HAD 5S8 35 5S8 HAE H3 H 0 1 N N N -229.570 220.325 417.707 -6.176 -2.998 -1.634 HAE 5S8 36 5S8 HAG H4 H 0 1 N N N -226.026 218.308 418.995 -5.504 -0.236 1.561 HAG 5S8 37 5S8 HAL H5 H 0 1 N N N -224.081 218.279 416.625 -0.235 -0.733 0.058 HAL 5S8 38 5S8 HAP H6 H 0 1 N N N -229.430 218.648 412.678 -3.553 4.059 1.202 HAP 5S8 39 5S8 HAQ H7 H 0 1 N N N -228.142 219.833 412.275 -3.541 4.163 -0.575 HAQ 5S8 40 5S8 HAR H8 H 0 1 N N N -227.785 218.072 412.241 -5.043 3.741 0.282 HAR 5S8 41 5S8 HAS H9 H 0 1 N N N -223.883 221.067 413.354 0.736 3.437 0.303 HAS 5S8 42 5S8 HAT H10 H 0 1 N N N -226.286 220.626 412.835 -1.661 3.987 0.319 HAT 5S8 43 5S8 HAV H11 H 0 1 N N N -220.447 221.088 412.626 2.488 3.625 -1.056 HAV 5S8 44 5S8 HAW H12 H 0 1 N N N -221.760 219.869 412.491 3.243 2.680 -2.361 HAW 5S8 45 5S8 HAX H13 H 0 1 N N N -222.153 221.569 412.921 1.505 2.498 -2.021 HAX 5S8 46 5S8 HAH H14 H 0 1 N N N -228.595 217.446 417.773 -4.047 -2.900 -0.099 HAH 5S8 47 5S8 HBL H15 H 0 1 N N N -218.177 220.062 417.450 5.366 -1.193 1.432 HBL 5S8 48 5S8 HAA H16 H 0 1 N N N -226.304 222.062 421.521 -10.239 -1.263 0.582 HAA 5S8 49 5S8 H1 H17 H 0 1 N N N -226.526 216.054 417.937 -1.638 -2.156 0.845 H1 5S8 50 5S8 H2 H18 H 0 1 N N N -227.808 215.695 416.271 -4.425 0.604 -1.235 H2 5S8 51 5S8 HBC H19 H 0 1 N N N -221.396 219.306 419.380 7.994 -0.685 1.558 HBC 5S8 52 5S8 HBD H20 H 0 1 N N N -220.776 222.262 419.531 8.544 0.282 -1.245 HBD 5S8 53 5S8 HBE H21 H 0 1 N N N -222.176 221.418 418.787 9.478 0.562 0.252 HBE 5S8 54 5S8 HBF H22 H 0 1 N N N -220.520 218.955 421.625 7.295 -2.881 0.853 HBF 5S8 55 5S8 HBG H23 H 0 1 N N N -220.051 220.684 421.766 7.229 -2.394 -0.873 HBG 5S8 56 5S8 HBH H24 H 0 1 N N N -222.872 219.583 421.286 9.702 -2.819 0.892 HBH 5S8 57 5S8 HBI H25 H 0 1 N N N -222.286 220.437 422.753 9.384 -3.468 -0.747 HBI 5S8 58 5S8 HBJ H26 H 0 1 N N N -221.897 222.455 421.572 9.932 -1.452 -1.786 HBJ 5S8 59 5S8 HBK H27 H 0 1 N N N -223.371 221.842 420.749 10.866 -1.172 -0.289 HBK 5S8 60 # 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 5S8 CAB CAC DOUB Y N 1 5S8 CAB CAE SING Y N 2 5S8 CAC CAD SING Y N 3 5S8 CAC OAA SING N N 4 5S8 CAD CAG DOUB Y N 5 5S8 CAE CAF DOUB Y N 6 5S8 CAF CAG SING Y N 7 5S8 CAF NAH SING N N 8 5S8 CAL CAM DOUB Y N 9 5S8 CAL CAQ SING Y N 10 5S8 CAM CAN SING Y N 11 5S8 CAM SAJ SING N N 12 5S8 CAN CAS DOUB Y N 13 5S8 CAN OAO SING N N 14 5S8 CAP OAO SING N N 15 5S8 CAQ CAR DOUB Y N 16 5S8 CAQ CAT SING N N 17 5S8 CAR CAS SING Y N 18 5S8 CAT CAU DOUB Y N 19 5S8 CAT SAW SING Y N 20 5S8 CAU CAV SING N N 21 5S8 CAU NAZ SING Y N 22 5S8 CAY NAX SING N N 23 5S8 CAY NAZ DOUB Y N 24 5S8 CAY SAW SING Y N 25 5S8 NAH SAJ SING N N 26 5S8 NAX CBA SING N N 27 5S8 OAI SAJ SING N N 28 5S8 OAK SAJ SING N N 29 5S8 CBA CBC SING N N 30 5S8 CBA OBB DOUB N N 31 5S8 CBC CBD SING N N 32 5S8 CBC CBE SING N N 33 5S8 CBD CBG SING N N 34 5S8 CBE CBF SING N N 35 5S8 CBF CBG SING N N 36 5S8 CAB HAB SING N N 37 5S8 CAD HAD SING N N 38 5S8 CAE HAE SING N N 39 5S8 CAG HAG SING N N 40 5S8 CAL HAL SING N N 41 5S8 CAP HAP SING N N 42 5S8 CAP HAQ SING N N 43 5S8 CAP HAR SING N N 44 5S8 CAR HAS SING N N 45 5S8 CAS HAT SING N N 46 5S8 CAV HAV SING N N 47 5S8 CAV HAW SING N N 48 5S8 CAV HAX SING N N 49 5S8 NAH HAH SING N N 50 5S8 NAX HBL SING N N 51 5S8 OAA HAA SING N N 52 5S8 OAI H1 SING N N 53 5S8 OAK H2 SING N N 54 5S8 CBC HBC SING N N 55 5S8 CBD HBD SING N N 56 5S8 CBD HBE SING N N 57 5S8 CBE HBF SING N N 58 5S8 CBE HBG SING N N 59 5S8 CBF HBH SING N N 60 5S8 CBF HBI SING N N 61 5S8 CBG HBJ SING N N 62 5S8 CBG HBK SING N N 63 # 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 5S8 InChI InChI 1.03 "InChI=1S/C23H27N3O5S2/c1-14-21(32-23(24-14)25-22(28)15-5-3-4-6-15)16-7-12-19(31-2)20(13-16)33(29,30)26-17-8-10-18(27)11-9-17/h7-13,15,26-27,29-30H,3-6H2,1-2H3,(H,24,25,28)" 5S8 InChIKey InChI 1.03 CBCKCOMPEQUVAG-UHFFFAOYSA-N 5S8 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1[S](O)(O)Nc2ccc(O)cc2)c3sc(NC(=O)C4CCCC4)nc3C" 5S8 SMILES CACTVS 3.385 "COc1ccc(cc1[S](O)(O)Nc2ccc(O)cc2)c3sc(NC(=O)C4CCCC4)nc3C" 5S8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(sc(n1)NC(=O)C2CCCC2)c3ccc(c(c3)S(Nc4ccc(cc4)O)(O)O)OC" 5S8 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(sc(n1)NC(=O)C2CCCC2)c3ccc(c(c3)S(Nc4ccc(cc4)O)(O)O)OC" # 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 5S8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5S8 "Create component" 2015-11-19 RCSB 5S8 "Initial release" 2016-02-24 RCSB #