data_6YS # _chem_comp.id 6YS _chem_comp.name "(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 F2 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-27 _chem_comp.pdbx_modified_date 2016-12-22 _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 359.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YS _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 5KZQ _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 6YS C7 C1 C 0 1 N N N -20.985 -28.295 23.012 -5.514 -0.975 0.244 C7 6YS 1 6YS C6 C2 C 0 1 Y N N -26.905 -31.427 25.942 2.864 -0.565 0.153 C6 6YS 2 6YS C1 C3 C 0 1 Y N N -27.590 -32.580 23.938 4.360 1.310 0.086 C1 6YS 3 6YS C5 C4 C 0 1 Y N N -26.709 -33.845 25.827 5.232 -0.926 0.018 C5 6YS 4 6YS C4 C5 C 0 1 Y N N -27.218 -33.794 24.528 5.439 0.446 0.015 C4 6YS 5 6YS C3 C6 C 0 1 Y N N -26.548 -32.643 26.527 3.947 -1.432 0.081 C3 6YS 6 6YS C2 C7 C 0 1 Y N N -27.441 -31.387 24.651 3.074 0.808 0.155 C2 6YS 7 6YS C8 C8 C 0 1 N N N -23.961 -27.225 26.954 -1.617 2.247 -0.434 C8 6YS 8 6YS C9 C9 C 0 1 N N R -22.020 -28.703 23.946 -4.035 -0.707 0.345 C9 6YS 9 6YS C10 C10 C 0 1 N N R -21.720 -29.127 25.356 -3.253 -0.560 -0.963 C10 6YS 10 6YS C11 C11 C 0 1 N N S -22.487 -27.873 25.108 -3.537 0.674 -0.088 C11 6YS 11 6YS C12 C12 C 0 1 N N S -24.017 -29.573 25.979 -1.273 -0.101 0.386 C12 6YS 12 6YS C13 C13 C 0 1 N N S -22.582 -30.156 26.014 -1.727 -0.783 -0.929 C13 6YS 13 6YS C14 C14 C 0 1 N N R -23.845 -28.048 25.716 -2.173 1.158 0.447 C14 6YS 14 6YS C15 C15 C 0 1 N N N -24.884 -30.015 27.159 0.204 0.291 0.310 C15 6YS 15 6YS N16 N1 N 0 1 N N N -24.829 -27.529 24.792 -2.302 1.630 1.832 N16 6YS 16 6YS O17 O1 O 0 1 N N N -20.184 -27.390 23.182 -6.006 -2.169 0.609 O17 6YS 17 6YS O18 O2 O 0 1 N N N -24.889 -26.485 27.227 -1.954 2.318 -1.592 O18 6YS 18 6YS O19 O3 O 0 1 N N N -21.038 -29.100 21.940 -6.258 -0.114 -0.162 O19 6YS 19 6YS O20 O4 O 0 1 N N N -22.878 -27.418 27.726 -0.748 3.138 0.068 O20 6YS 20 6YS O21 O5 O 0 1 N N N -22.461 -31.348 25.242 -1.426 -2.179 -0.898 O21 6YS 21 6YS F22 F1 F 0 1 N N N -27.309 -34.926 23.834 6.695 0.939 -0.053 F22 6YS 22 6YS F23 F2 F 0 1 N N N -26.368 -35.028 26.388 6.287 -1.768 -0.052 F23 6YS 23 6YS S24 S1 S 0 1 N N N -26.671 -29.946 26.854 1.225 -1.206 0.234 S24 6YS 24 6YS H1 H1 H 0 1 N N N -27.991 -32.565 22.935 4.523 2.377 0.083 H1 6YS 25 6YS H2 H2 H 0 1 N N N -26.144 -32.657 27.528 3.786 -2.500 0.076 H2 6YS 26 6YS H3 H3 H 0 1 N N N -27.736 -30.446 24.210 2.233 1.483 0.210 H3 6YS 27 6YS H4 H4 H 0 1 N N N -22.829 -29.289 23.485 -3.527 -1.184 1.182 H4 6YS 28 6YS H5 H5 H 0 1 N N N -20.681 -29.032 25.705 -3.764 -0.727 -1.911 H5 6YS 29 6YS H6 H6 H 0 1 N N N -21.972 -26.918 25.286 -4.260 1.430 -0.392 H6 6YS 30 6YS H7 H7 H 0 1 N N N -24.491 -29.985 25.076 -1.455 -0.752 1.241 H7 6YS 31 6YS H8 H8 H 0 1 N N N -22.269 -30.314 27.056 -1.253 -0.308 -1.788 H8 6YS 32 6YS H9 H9 H 0 1 N N N -24.619 -31.053 27.409 0.375 0.894 -0.582 H9 6YS 33 6YS H10 H10 H 0 1 N N N -24.657 -29.362 28.015 0.472 0.869 1.195 H10 6YS 34 6YS H11 H11 H 0 1 N N N -25.743 -27.638 25.182 -1.414 1.949 2.190 H11 6YS 35 6YS H12 H12 H 0 1 N N N -24.651 -26.559 24.626 -3.001 2.354 1.903 H12 6YS 36 6YS H14 H14 H 0 1 N N N -19.599 -27.340 22.435 -6.961 -2.294 0.527 H14 6YS 37 6YS H15 H15 H 0 1 N N N -22.951 -26.890 28.512 -0.419 3.818 -0.535 H15 6YS 38 6YS H16 H16 H 0 1 N N N -22.996 -32.031 25.628 -0.480 -2.378 -0.876 H16 6YS 39 # 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 6YS O19 C7 DOUB N N 1 6YS C7 O17 SING N N 2 6YS C7 C9 SING N N 3 6YS F22 C4 SING N N 4 6YS C1 C4 DOUB Y N 5 6YS C1 C2 SING Y N 6 6YS C9 C11 SING N N 7 6YS C9 C10 SING N N 8 6YS C4 C5 SING Y N 9 6YS C2 C6 DOUB Y N 10 6YS N16 C14 SING N N 11 6YS C11 C10 SING N N 12 6YS C11 C14 SING N N 13 6YS O21 C13 SING N N 14 6YS C10 C13 SING N N 15 6YS C14 C12 SING N N 16 6YS C14 C8 SING N N 17 6YS C5 F23 SING N N 18 6YS C5 C3 DOUB Y N 19 6YS C6 C3 SING Y N 20 6YS C6 S24 SING N N 21 6YS C12 C13 SING N N 22 6YS C12 C15 SING N N 23 6YS S24 C15 SING N N 24 6YS C8 O18 DOUB N N 25 6YS C8 O20 SING N N 26 6YS C1 H1 SING N N 27 6YS C3 H2 SING N N 28 6YS C2 H3 SING N N 29 6YS C9 H4 SING N N 30 6YS C10 H5 SING N N 31 6YS C11 H6 SING N N 32 6YS C12 H7 SING N N 33 6YS C13 H8 SING N N 34 6YS C15 H9 SING N N 35 6YS C15 H10 SING N N 36 6YS N16 H11 SING N N 37 6YS N16 H12 SING N N 38 6YS O17 H14 SING N N 39 6YS O20 H15 SING N N 40 6YS O21 H16 SING N N 41 # 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 6YS InChI InChI 1.03 "InChI=1S/C15H15F2NO5S/c16-7-2-1-5(3-8(7)17)24-4-6-12(19)9-10(13(20)21)11(9)15(6,18)14(22)23/h1-3,6,9-12,19H,4,18H2,(H,20,21)(H,22,23)/t6-,9+,10+,11+,12-,15+/m1/s1" 6YS InChIKey InChI 1.03 PVCLSZDVATUGHR-XJDZXMJWSA-N 6YS SMILES_CANONICAL CACTVS 3.385 "N[C@]1([C@H](CSc2ccc(F)c(F)c2)[C@@H](O)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O" 6YS SMILES CACTVS 3.385 "N[C]1([CH](CSc2ccc(F)c(F)c2)[CH](O)[CH]3[CH]([CH]13)C(O)=O)C(O)=O" 6YS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1SC[C@@H]2[C@H]([C@H]3[C@@H]([C@H]3[C@@]2(C(=O)O)N)C(=O)O)O)F)F" 6YS SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1SCC2C(C3C(C3C2(C(=O)O)N)C(=O)O)O)F)F" # 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 6YS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic 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 6YS "Create component" 2016-07-27 RCSB 6YS "Initial release" 2016-12-28 RCSB #