data_G3S # _chem_comp.id G3S _chem_comp.name "4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-04 _chem_comp.pdbx_modified_date 2019-05-03 _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 397.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G3S _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 6DBH _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 G3S C10 C1 C 0 1 N N N 111.946 30.983 10.017 -3.469 2.092 -0.533 C10 G3S 1 G3S C13 C2 C 0 1 Y N N 111.123 28.045 10.671 0.681 1.930 -0.172 C13 G3S 2 G3S C15 C3 C 0 1 Y N N 111.157 27.339 12.976 3.078 1.919 0.027 C15 G3S 3 G3S C17 C4 C 0 1 Y N N 108.994 28.032 11.941 1.825 -0.087 0.477 C17 G3S 4 G3S C20 C5 C 0 1 N N N 110.455 26.815 15.119 5.249 1.094 0.432 C20 G3S 5 G3S C22 C6 C 0 1 N N N 111.457 26.879 14.312 4.495 2.327 0.031 C22 G3S 6 G3S C24 C7 C 0 1 N N N 107.960 27.228 15.205 4.690 -1.251 1.033 C24 G3S 7 G3S C26 C8 C 0 1 N N N 105.755 26.096 15.330 5.279 -3.536 0.210 C26 G3S 8 G3S C28 C9 C 0 1 N N N 104.780 24.723 13.482 5.868 -5.820 -0.613 C28 G3S 9 G3S C02 C10 C 0 1 N N N 107.304 33.367 7.437 -7.469 -1.964 0.278 C02 G3S 10 G3S C04 C11 C 0 1 Y N N 108.527 32.748 8.109 -6.443 -0.922 0.069 C04 G3S 11 G3S C05 C12 C 0 1 Y N N 109.762 32.780 7.479 -6.043 -0.108 1.131 C05 G3S 12 G3S C06 C13 C 0 1 Y N N 110.865 32.213 8.094 -5.084 0.862 0.930 C06 G3S 13 G3S C07 C14 C 0 1 Y N N 110.732 31.610 9.334 -4.517 1.029 -0.321 C07 G3S 14 G3S C08 C15 C 0 1 Y N N 109.499 31.579 9.963 -4.908 0.227 -1.378 C08 G3S 15 G3S C09 C16 C 0 1 Y N N 108.394 32.145 9.349 -5.863 -0.751 -1.189 C09 G3S 16 G3S C11 C17 C 0 1 N N N 112.674 30.045 9.052 -2.083 1.502 -0.265 C11 G3S 17 G3S C14 C18 C 0 1 Y N N 111.834 27.574 11.803 1.894 2.599 -0.257 C14 G3S 18 G3S C16 C19 C 0 1 Y N N 109.665 27.583 13.040 3.048 0.565 0.397 C16 G3S 19 G3S C18 C20 C 0 1 Y N N 109.699 28.270 10.739 0.654 0.589 0.196 C18 G3S 20 G3S C25 C21 C 0 1 N N N 107.081 26.153 14.575 4.923 -2.109 -0.213 C25 G3S 21 G3S C27 C22 C 0 1 N N N 105.014 24.805 14.989 5.511 -4.393 -1.036 C27 G3S 22 G3S N19 N1 N 0 1 N N N 109.271 27.182 14.586 4.349 0.115 0.628 N19 G3S 23 G3S O01 O1 O 0 1 N N N 106.185 32.798 7.535 -8.027 -2.126 1.493 O01 G3S 24 G3S O03 O2 O 0 1 N N N 107.415 34.436 6.782 -7.811 -2.673 -0.647 O03 G3S 25 G3S O21 O3 O 0 1 N N N 110.568 26.456 16.242 6.452 0.998 0.557 O21 G3S 26 G3S O23 O4 O 0 1 N N N 112.551 26.587 14.652 4.951 3.420 -0.234 O23 G3S 27 G3S S12 S1 S 0 1 N N N 111.974 28.365 9.099 -0.822 2.781 -0.521 S12 G3S 28 G3S H1 H1 H 0 1 N N N 111.613 30.412 10.896 -3.519 2.450 -1.561 H1 G3S 29 G3S H2 H2 H 0 1 N N N 112.634 31.780 10.337 -3.649 2.922 0.150 H2 G3S 30 G3S H3 H3 H 0 1 N N N 107.929 28.205 11.989 1.789 -1.129 0.761 H3 G3S 31 G3S H4 H4 H 0 1 N N N 107.508 28.218 15.041 3.872 -1.672 1.616 H4 G3S 32 G3S H5 H5 H 0 1 N N N 108.054 27.042 16.285 5.597 -1.235 1.637 H5 G3S 33 G3S H6 H6 H 0 1 N N N 105.950 26.129 16.412 6.186 -3.520 0.814 H6 G3S 34 G3S H7 H7 H 0 1 N N N 105.135 26.958 15.043 4.461 -3.957 0.794 H7 G3S 35 G3S H8 H8 H 0 1 N N N 104.246 23.791 13.243 6.775 -5.804 -0.008 H8 G3S 36 G3S H9 H9 H 0 1 N N N 104.177 25.584 13.157 5.049 -6.241 -0.029 H9 G3S 37 G3S H10 H10 H 0 1 N N N 105.748 24.735 12.960 6.034 -6.431 -1.500 H10 G3S 38 G3S H11 H11 H 0 1 N N N 109.863 33.246 6.510 -6.486 -0.238 2.108 H11 G3S 39 G3S H12 H12 H 0 1 N N N 111.829 32.241 7.607 -4.774 1.492 1.751 H12 G3S 40 G3S H13 H13 H 0 1 N N N 109.399 31.114 10.932 -4.461 0.363 -2.352 H13 G3S 41 G3S H14 H14 H 0 1 N N N 107.430 32.116 9.836 -6.163 -1.380 -2.014 H14 G3S 42 G3S H15 H15 H 0 1 N N N 113.736 29.998 9.333 -2.034 1.143 0.763 H15 G3S 43 G3S H16 H16 H 0 1 N N N 112.582 30.442 8.030 -1.903 0.672 -0.948 H16 G3S 44 G3S H17 H17 H 0 1 N N N 112.898 27.401 11.744 1.921 3.640 -0.542 H17 G3S 45 G3S H18 H18 H 0 1 N N N 109.169 28.622 9.866 -0.292 0.072 0.261 H18 G3S 46 G3S H19 H19 H 0 1 N N N 106.895 26.400 13.519 4.016 -2.125 -0.817 H19 G3S 47 G3S H20 H20 H 0 1 N N N 107.586 25.178 14.640 5.741 -1.688 -0.797 H20 G3S 48 G3S H21 H21 H 0 1 N N N 104.045 24.792 15.510 4.605 -4.410 -1.640 H21 G3S 49 G3S H22 H22 H 0 1 N N N 105.616 23.943 15.312 6.330 -3.972 -1.619 H22 G3S 50 G3S H23 H23 H 0 1 N N N 105.532 33.299 7.061 -8.694 -2.820 1.580 H23 G3S 51 # # 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 G3S O03 C02 DOUB N N 1 G3S C02 O01 SING N N 2 G3S C02 C04 SING N N 3 G3S C05 C06 DOUB Y N 4 G3S C05 C04 SING Y N 5 G3S C06 C07 SING Y N 6 G3S C04 C09 DOUB Y N 7 G3S C11 S12 SING N N 8 G3S C11 C10 SING N N 9 G3S S12 C13 SING N N 10 G3S C07 C08 DOUB Y N 11 G3S C07 C10 SING N N 12 G3S C09 C08 SING Y N 13 G3S C13 C18 DOUB Y N 14 G3S C13 C14 SING Y N 15 G3S C18 C17 SING Y N 16 G3S C14 C15 DOUB Y N 17 G3S C17 C16 DOUB Y N 18 G3S C15 C16 SING Y N 19 G3S C15 C22 SING N N 20 G3S C16 N19 SING N N 21 G3S C28 C27 SING N N 22 G3S C22 O23 DOUB N N 23 G3S C22 C20 SING N N 24 G3S C25 C24 SING N N 25 G3S C25 C26 SING N N 26 G3S N19 C20 SING N N 27 G3S N19 C24 SING N N 28 G3S C27 C26 SING N N 29 G3S C20 O21 DOUB N N 30 G3S C10 H1 SING N N 31 G3S C10 H2 SING N N 32 G3S C17 H3 SING N N 33 G3S C24 H4 SING N N 34 G3S C24 H5 SING N N 35 G3S C26 H6 SING N N 36 G3S C26 H7 SING N N 37 G3S C28 H8 SING N N 38 G3S C28 H9 SING N N 39 G3S C28 H10 SING N N 40 G3S C05 H11 SING N N 41 G3S C06 H12 SING N N 42 G3S C08 H13 SING N N 43 G3S C09 H14 SING N N 44 G3S C11 H15 SING N N 45 G3S C11 H16 SING N N 46 G3S C14 H17 SING N N 47 G3S C18 H18 SING N N 48 G3S C25 H19 SING N N 49 G3S C25 H20 SING N N 50 G3S C27 H21 SING N N 51 G3S C27 H22 SING N N 52 G3S O01 H23 SING N N 53 # # 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 G3S SMILES ACDLabs 12.01 "C(c1ccc(C(O)=O)cc1)CSc3ccc2c(C(C(=O)N2CCCCC)=O)c3" G3S InChI InChI 1.03 "InChI=1S/C22H23NO4S/c1-2-3-4-12-23-19-10-9-17(14-18(19)20(24)21(23)25)28-13-11-15-5-7-16(8-6-15)22(26)27/h5-10,14H,2-4,11-13H2,1H3,(H,26,27)" G3S InChIKey InChI 1.03 GQIBDPIOEBGNHW-UHFFFAOYSA-N G3S SMILES_CANONICAL CACTVS 3.385 "CCCCCN1C(=O)C(=O)c2cc(SCCc3ccc(cc3)C(O)=O)ccc12" G3S SMILES CACTVS 3.385 "CCCCCN1C(=O)C(=O)c2cc(SCCc3ccc(cc3)C(O)=O)ccc12" G3S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCN1c2ccc(cc2C(=O)C1=O)SCCc3ccc(cc3)C(=O)O" G3S SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCN1c2ccc(cc2C(=O)C1=O)SCCc3ccc(cc3)C(=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 G3S "SYSTEMATIC NAME" ACDLabs 12.01 "4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid" G3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[2,3-bis(oxidanylidene)-1-pentyl-indol-5-yl]sulfanylethyl]benzoic 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 G3S "Create component" 2018-05-04 RCSB G3S "Initial release" 2019-05-08 RCSB ##