data_GE8 # _chem_comp.id GE8 _chem_comp.name "2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 Cl N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-13 _chem_comp.pdbx_modified_date 2019-02-22 _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 287.806 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GE8 _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 6HMU _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 GE8 C12 C1 C 0 1 Y N N 16.787 20.788 0.895 -2.226 1.086 -0.204 C12 GE8 1 GE8 C13 C2 C 0 1 Y N N 17.099 22.124 0.670 -1.707 -0.056 0.388 C13 GE8 2 GE8 C14 C3 C 0 1 Y N N 18.041 22.767 1.467 -2.493 -1.186 0.515 C14 GE8 3 GE8 C15 C4 C 0 1 Y N N 18.677 22.069 2.488 -3.797 -1.178 0.053 C15 GE8 4 GE8 C17 C5 C 0 1 Y N N 18.378 20.738 2.717 -4.316 -0.040 -0.538 C17 GE8 5 GE8 C18 C6 C 0 1 Y N N 17.438 20.108 1.922 -3.534 1.092 -0.667 C18 GE8 6 GE8 C10 C7 C 0 1 N N N 14.344 18.946 1.531 0.550 3.496 0.042 C10 GE8 7 GE8 C02 C8 C 0 1 N N N 20.477 17.938 0.268 4.901 -1.431 -0.515 C02 GE8 8 GE8 C03 C9 C 0 1 N N N 19.109 17.515 0.738 4.082 -0.302 0.112 C03 GE8 9 GE8 C04 C10 C 0 1 N N N 18.322 16.969 -0.435 2.694 -0.260 -0.530 C04 GE8 10 GE8 C06 C11 C 0 1 N N N 16.201 17.780 0.353 0.647 1.048 -0.343 C06 GE8 11 GE8 C08 C12 C 0 1 N N N 15.213 18.915 0.280 -0.160 2.161 0.275 C08 GE8 12 GE8 C09 C13 C 0 1 N N N 14.353 18.651 -0.943 -0.302 1.914 1.778 C09 GE8 13 GE8 N05 N1 N 0 1 N N N 17.134 17.771 -0.589 1.909 0.821 0.070 N05 GE8 14 GE8 O07 O1 O 0 1 N N N 16.114 16.932 1.227 0.160 0.356 -1.212 O07 GE8 15 GE8 O11 O2 O 0 1 N N N 15.858 20.182 0.074 -1.456 2.199 -0.325 O11 GE8 16 GE8 S01 S1 S 0 1 N N N 21.555 16.752 1.076 6.546 -1.481 0.247 S01 GE8 17 GE8 CL CL1 CL 0 0 N N N 19.897 22.873 3.524 -4.782 -2.598 0.214 CL16 GE8 18 GE8 H1 H1 H 0 1 N N N 16.609 22.665 -0.126 -0.689 -0.063 0.748 H1 GE8 19 GE8 H2 H2 H 0 1 N N N 18.278 23.806 1.293 -2.089 -2.075 0.976 H2 GE8 20 GE8 H3 H3 H 0 1 N N N 18.874 20.196 3.509 -5.334 -0.036 -0.899 H3 GE8 21 GE8 H4 H4 H 0 1 N N N 17.204 19.069 2.101 -3.940 1.980 -1.127 H4 GE8 22 GE8 H5 H5 H 0 1 N N N 14.975 19.138 2.412 0.650 3.672 -1.029 H5 GE8 23 GE8 H6 H6 H 0 1 N N N 13.594 19.745 1.437 -0.034 4.300 0.490 H6 GE8 24 GE8 H7 H7 H 0 1 N N N 13.835 17.978 1.648 1.539 3.466 0.500 H7 GE8 25 GE8 H8 H8 H 0 1 N N N 20.560 17.868 -0.827 4.395 -2.382 -0.349 H8 GE8 26 GE8 H9 H9 H 0 1 N N N 20.706 18.965 0.588 5.002 -1.255 -1.586 H9 GE8 27 GE8 H10 H10 H 0 1 N N N 18.582 18.382 1.162 3.981 -0.478 1.183 H10 GE8 28 GE8 H11 H11 H 0 1 N N N 19.210 16.735 1.507 4.587 0.649 -0.054 H11 GE8 29 GE8 H12 H12 H 0 1 N N N 18.043 15.923 -0.242 2.795 -0.084 -1.602 H12 GE8 30 GE8 H13 H13 H 0 1 N N N 18.930 17.024 -1.350 2.188 -1.211 -0.365 H13 GE8 31 GE8 H14 H14 H 0 1 N N N 13.838 17.686 -0.828 0.684 1.750 2.214 H14 GE8 32 GE8 H15 H15 H 0 1 N N N 13.608 19.454 -1.048 -0.766 2.781 2.247 H15 GE8 33 GE8 H16 H16 H 0 1 N N N 14.990 18.622 -1.840 -0.924 1.034 1.945 H16 GE8 34 GE8 H17 H17 H 0 1 N N N 17.013 18.325 -1.413 2.299 1.375 0.765 H17 GE8 35 GE8 H18 H18 H 0 1 N N N 22.729 17.128 0.663 7.144 -2.503 -0.390 H18 GE8 36 # # 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 GE8 C09 C08 SING N N 1 GE8 N05 C04 SING N N 2 GE8 N05 C06 SING N N 3 GE8 C04 C03 SING N N 4 GE8 O11 C08 SING N N 5 GE8 O11 C12 SING N N 6 GE8 C02 C03 SING N N 7 GE8 C02 S01 SING N N 8 GE8 C08 C06 SING N N 9 GE8 C08 C10 SING N N 10 GE8 C06 O07 DOUB N N 11 GE8 C13 C12 DOUB Y N 12 GE8 C13 C14 SING Y N 13 GE8 C12 C18 SING Y N 14 GE8 C14 C15 DOUB Y N 15 GE8 C18 C17 DOUB Y N 16 GE8 C15 C17 SING Y N 17 GE8 C15 CL SING N N 18 GE8 C13 H1 SING N N 19 GE8 C14 H2 SING N N 20 GE8 C17 H3 SING N N 21 GE8 C18 H4 SING N N 22 GE8 C10 H5 SING N N 23 GE8 C10 H6 SING N N 24 GE8 C10 H7 SING N N 25 GE8 C02 H8 SING N N 26 GE8 C02 H9 SING N N 27 GE8 C03 H10 SING N N 28 GE8 C03 H11 SING N N 29 GE8 C04 H12 SING N N 30 GE8 C04 H13 SING N N 31 GE8 C09 H14 SING N N 32 GE8 C09 H15 SING N N 33 GE8 C09 H16 SING N N 34 GE8 N05 H17 SING N N 35 GE8 S01 H18 SING N N 36 # # 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 GE8 InChI InChI 1.03 "InChI=1S/C13H18ClNO2S/c1-13(2,12(16)15-8-3-9-18)17-11-6-4-10(14)5-7-11/h4-7,18H,3,8-9H2,1-2H3,(H,15,16)" GE8 InChIKey InChI 1.03 NOEIHAKSVWIMBY-UHFFFAOYSA-N GE8 SMILES_CANONICAL CACTVS 3.385 "CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS" GE8 SMILES CACTVS 3.385 "CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS" GE8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCCCS)Oc1ccc(cc1)Cl" GE8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCCCS)Oc1ccc(cc1)Cl" # _pdbx_chem_comp_identifier.comp_id GE8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GE8 "Create component" 2018-09-13 EBI GE8 "Initial release" 2019-02-27 RCSB ##