data_9YK # _chem_comp.id 9YK _chem_comp.name "2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-02 _chem_comp.pdbx_modified_date 2017-12-08 _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 434.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9YK _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 5ON1 _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 9YK OAX O1 O 0 1 N N N 3.070 0.037 34.979 -7.001 0.625 -0.501 OAX 9YK 1 9YK CAR C1 C 0 1 Y N N 3.784 -0.635 34.023 -5.876 1.135 0.068 CAR 9YK 2 9YK CAS C2 C 0 1 Y N N 3.311 -1.875 33.640 -4.792 0.304 0.337 CAS 9YK 3 9YK OAY O2 O 0 1 N N N 2.181 -2.325 34.237 -4.856 -1.019 0.032 OAY 9YK 4 9YK CAQ C3 C 0 1 Y N N 4.938 -0.138 33.436 -5.804 2.484 0.375 CAQ 9YK 5 9YK CAE C4 C 0 1 Y N N 5.603 -0.893 32.470 -4.659 3.001 0.953 CAE 9YK 6 9YK CAF C5 C 0 1 Y N N 5.113 -2.143 32.091 -3.585 2.175 1.225 CAF 9YK 7 9YK CAG C6 C 0 1 Y N N 3.958 -2.651 32.679 -3.649 0.829 0.917 CAG 9YK 8 9YK CAH C7 C 0 1 N N N 3.472 -3.898 32.265 -2.476 -0.069 1.215 CAH 9YK 9 9YK N N1 N 0 1 N N N 3.272 -4.847 33.363 -1.601 -0.140 0.037 N 9YK 10 9YK CA C8 C 0 1 N N N 4.578 -5.113 33.985 -2.204 -0.968 -1.016 CA 9YK 11 9YK C C9 C 0 1 N N N 4.389 -5.304 35.491 -2.364 -2.380 -0.516 C 9YK 12 9YK OXT O3 O 0 1 N N N 5.347 -5.783 36.131 -2.814 -3.338 -1.342 OXT 9YK 13 9YK O O4 O 0 1 N N N 3.285 -4.984 35.966 -2.088 -2.651 0.629 O 9YK 14 9YK CAJ C10 C 0 1 N N N 2.756 -6.088 32.751 -0.268 -0.640 0.401 CAJ 9YK 15 9YK CAK C11 C 0 1 N N N 2.087 -7.027 33.763 0.718 -0.330 -0.727 CAK 9YK 16 9YK NAL N2 N 0 1 N N N 0.958 -6.409 34.487 2.032 -0.899 -0.400 NAL 9YK 17 9YK CAT C12 C 0 1 N N N -0.298 -6.413 33.707 1.978 -2.367 -0.377 CAT 9YK 18 9YK CAZ C13 C 0 1 N N N -0.398 -5.175 32.796 3.201 -2.903 0.322 CAZ 9YK 19 9YK OBD O5 O 0 1 N N N 0.224 -4.145 33.144 3.423 -4.226 0.365 OBD 9YK 20 9YK OBA O6 O 0 1 N N N -1.090 -5.288 31.760 3.981 -2.142 0.844 OBA 9YK 21 9YK CAM C14 C 0 1 N N N 0.767 -7.007 35.831 3.059 -0.425 -1.336 CAM 9YK 22 9YK CAN C15 C 0 1 Y N N 0.084 -8.234 35.939 3.219 1.067 -1.193 CAN 9YK 23 9YK CAO C16 C 0 1 Y N N 0.704 -9.434 35.589 2.639 1.916 -2.115 CAO 9YK 24 9YK CAP C17 C 0 1 Y N N 0.035 -10.646 35.718 2.784 3.285 -1.985 CAP 9YK 25 9YK CAW C18 C 0 1 Y N N -1.257 -10.682 36.222 3.511 3.809 -0.931 CAW 9YK 26 9YK CAV C19 C 0 1 Y N N -1.875 -9.495 36.592 4.095 2.966 -0.006 CAV 9YK 27 9YK CAU C20 C 0 1 Y N N -1.210 -8.279 36.462 3.945 1.590 -0.130 CAU 9YK 28 9YK SBB S1 S 0 1 N N N -2.049 -6.798 36.950 4.681 0.511 1.052 SBB 9YK 29 9YK CBE C21 C 0 1 N N N -3.411 -6.837 35.808 5.492 1.657 2.201 CBE 9YK 30 9YK H1 H1 H 0 1 N N N 2.320 -0.485 35.240 -7.655 0.309 0.137 H1 9YK 31 9YK H2 H2 H 0 1 N N N 1.873 -1.678 34.861 -4.640 -1.222 -0.889 H2 9YK 32 9YK H3 H3 H 0 1 N N N 5.320 0.830 33.726 -6.641 3.132 0.162 H3 9YK 33 9YK H4 H4 H 0 1 N N N 6.502 -0.508 32.013 -4.604 4.053 1.192 H4 9YK 34 9YK H5 H5 H 0 1 N N N 5.632 -2.719 31.339 -2.693 2.583 1.677 H5 9YK 35 9YK H6 H6 H 0 1 N N N 2.507 -3.744 31.759 -1.916 0.333 2.060 H6 9YK 36 9YK H7 H7 H 0 1 N N N 4.192 -4.333 31.557 -2.836 -1.068 1.462 H7 9YK 37 9YK H9 H9 H 0 1 N N N 5.013 -6.025 33.550 -3.181 -0.563 -1.282 H9 9YK 38 9YK H10 H10 H 0 1 N N N 5.252 -4.263 33.804 -1.558 -0.964 -1.895 H10 9YK 39 9YK H11 H11 H 0 1 N N N 5.106 -5.868 37.046 -2.900 -4.228 -0.976 H11 9YK 40 9YK H12 H12 H 0 1 N N N 2.017 -5.818 31.983 0.064 -0.154 1.318 H12 9YK 41 9YK H13 H13 H 0 1 N N N 3.595 -6.621 32.281 -0.314 -1.718 0.557 H13 9YK 42 9YK H14 H14 H 0 1 N N N 1.713 -7.910 33.224 0.354 -0.766 -1.658 H14 9YK 43 9YK H15 H15 H 0 1 N N N 2.842 -7.340 34.499 0.809 0.750 -0.844 H15 9YK 44 9YK H17 H17 H 0 1 N N N -1.151 -6.416 34.402 1.084 -2.690 0.157 H17 9YK 45 9YK H18 H18 H 0 1 N N N -0.330 -7.319 33.084 1.948 -2.746 -1.398 H18 9YK 46 9YK H19 H19 H 0 1 N N N 0.090 -3.460 32.499 4.221 -4.523 0.824 H19 9YK 47 9YK H20 H20 H 0 1 N N N 1.767 -7.155 36.264 4.007 -0.914 -1.114 H20 9YK 48 9YK H21 H21 H 0 1 N N N 0.211 -6.274 36.435 2.758 -0.662 -2.357 H21 9YK 49 9YK H22 H22 H 0 1 N N N 1.716 -9.421 35.213 2.071 1.510 -2.940 H22 9YK 50 9YK H23 H23 H 0 1 N N N 0.523 -11.564 35.425 2.330 3.946 -2.707 H23 9YK 51 9YK H24 H24 H 0 1 N N N -1.777 -11.623 36.325 3.623 4.879 -0.832 H24 9YK 52 9YK H25 H25 H 0 1 N N N -2.881 -9.515 36.984 4.662 3.376 0.817 H25 9YK 53 9YK H26 H26 H 0 1 N N N -4.056 -5.961 35.975 6.228 2.253 1.662 H26 9YK 54 9YK H27 H27 H 0 1 N N N -3.026 -6.817 34.778 4.745 2.317 2.644 H27 9YK 55 9YK H28 H28 H 0 1 N N N -3.994 -7.757 35.964 5.989 1.091 2.989 H28 9YK 56 # 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 9YK OBA CAZ DOUB N N 1 9YK CAF CAE DOUB Y N 2 9YK CAF CAG SING Y N 3 9YK CAH CAG SING N N 4 9YK CAH N SING N N 5 9YK CAE CAQ SING Y N 6 9YK CAG CAS DOUB Y N 7 9YK CAJ N SING N N 8 9YK CAJ CAK SING N N 9 9YK CAZ OBD SING N N 10 9YK CAZ CAT SING N N 11 9YK N CA SING N N 12 9YK CAQ CAR DOUB Y N 13 9YK CAS CAR SING Y N 14 9YK CAS OAY SING N N 15 9YK CAT NAL SING N N 16 9YK CAK NAL SING N N 17 9YK CA C SING N N 18 9YK CAR OAX SING N N 19 9YK NAL CAM SING N N 20 9YK C O DOUB N N 21 9YK C OXT SING N N 22 9YK CAO CAP DOUB Y N 23 9YK CAO CAN SING Y N 24 9YK CAP CAW SING Y N 25 9YK CBE SBB SING N N 26 9YK CAM CAN SING N N 27 9YK CAN CAU DOUB Y N 28 9YK CAW CAV DOUB Y N 29 9YK CAU CAV SING Y N 30 9YK CAU SBB SING N N 31 9YK OAX H1 SING N N 32 9YK OAY H2 SING N N 33 9YK CAQ H3 SING N N 34 9YK CAE H4 SING N N 35 9YK CAF H5 SING N N 36 9YK CAH H6 SING N N 37 9YK CAH H7 SING N N 38 9YK CA H9 SING N N 39 9YK CA H10 SING N N 40 9YK OXT H11 SING N N 41 9YK CAJ H12 SING N N 42 9YK CAJ H13 SING N N 43 9YK CAK H14 SING N N 44 9YK CAK H15 SING N N 45 9YK CAT H17 SING N N 46 9YK CAT H18 SING N N 47 9YK OBD H19 SING N N 48 9YK CAM H20 SING N N 49 9YK CAM H21 SING N N 50 9YK CAO H22 SING N N 51 9YK CAP H23 SING N N 52 9YK CAW H24 SING N N 53 9YK CAV H25 SING N N 54 9YK CBE H26 SING N N 55 9YK CBE H27 SING N N 56 9YK CBE H28 SING N N 57 # 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 9YK InChI InChI 1.03 "InChI=1S/C21H26N2O6S/c1-30-18-8-3-2-5-15(18)11-22(13-19(25)26)9-10-23(14-20(27)28)12-16-6-4-7-17(24)21(16)29/h2-8,24,29H,9-14H2,1H3,(H,25,26)(H,27,28)" 9YK InChIKey InChI 1.03 CCWNBVUPGJNFLR-UHFFFAOYSA-N 9YK SMILES_CANONICAL CACTVS 3.385 "CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc(O)c2O)CC(O)=O" 9YK SMILES CACTVS 3.385 "CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc(O)c2O)CC(O)=O" 9YK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O" 9YK SMILES "OpenEye OEToolkits" 2.0.6 "CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O" # 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 9YK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic 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 9YK "Create component" 2017-08-02 EBI 9YK "Initial release" 2017-12-13 RCSB #