data_G4Z # _chem_comp.id G4Z _chem_comp.name "(1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 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 2018-08-28 _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 289.821 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G4Z _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 6HHP _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 G4Z C13 C1 C 0 1 Y N N 17.899 19.874 1.357 -2.379 -0.975 1.145 C13 G4Z 1 G4Z C10 C2 C 0 1 N N N 15.451 17.670 0.945 0.210 0.757 -1.651 C10 G4Z 2 G4Z C12 C3 C 0 1 Y N N 16.698 20.501 0.998 -1.676 -0.051 0.386 C12 G4Z 3 G4Z C17 C4 C 0 1 Y N N 17.395 22.426 2.295 -3.670 0.454 -0.845 C17 G4Z 4 G4Z C14 C5 C 0 1 Y N N 18.837 20.508 2.162 -3.723 -1.185 0.904 C14 G4Z 5 G4Z C15 C6 C 0 1 Y N N 18.579 21.788 2.635 -4.368 -0.472 -0.091 C15 G4Z 6 G4Z C18 C7 C 0 1 Y N N 16.467 21.784 1.479 -2.323 0.660 -0.613 C18 G4Z 7 G4Z C01 C8 C 0 1 N N N 16.744 20.093 -2.689 1.969 -1.115 0.729 C01 G4Z 8 G4Z C03 C9 C 0 1 N N N 18.605 18.616 -2.676 3.914 0.145 0.027 C03 G4Z 9 G4Z C04 C10 C 0 1 N N N 19.928 18.550 -1.922 4.606 -1.085 -0.565 C04 G4Z 10 G4Z C06 C11 C 0 1 N N R 16.879 18.149 -1.078 1.769 1.248 0.238 C06 G4Z 11 G4Z C08 C12 C 0 1 N N N 15.629 18.568 -0.274 0.299 1.149 -0.175 C08 G4Z 12 G4Z C09 C13 C 0 1 N N N 14.348 18.418 -1.080 -0.382 2.502 0.036 C09 G4Z 13 G4Z N02 N1 N 0 1 N N N 17.577 19.236 -1.826 2.458 -0.005 -0.099 N02 G4Z 14 G4Z O07 O1 O 0 1 N N N 16.618 17.034 -1.936 1.854 1.474 1.647 O07 G4Z 15 G4Z O11 O2 O 0 1 N N N 15.717 19.932 0.187 -0.353 0.158 0.622 O11 G4Z 16 G4Z S05 S1 S 0 1 N N N 20.525 20.229 -1.632 6.404 -0.900 -0.409 S05 G4Z 17 G4Z CL CL1 CL 0 0 N N N 19.792 22.610 3.679 -6.060 -0.728 -0.383 CL G4Z 18 G4Z H1 H1 H 0 1 N N N 18.100 18.875 1.000 -1.875 -1.533 1.920 H1 G4Z 19 G4Z H2 H2 H 0 1 N N N 16.348 17.729 1.579 0.863 -0.095 -1.841 H2 G4Z 20 G4Z H3 H3 H 0 1 N N N 14.574 18.002 1.520 -0.818 0.488 -1.893 H3 G4Z 21 G4Z H4 H4 H 0 1 N N N 15.303 16.631 0.616 0.520 1.598 -2.270 H4 G4Z 22 G4Z H5 H5 H 0 1 N N N 17.193 23.421 2.663 -4.175 1.010 -1.621 H5 G4Z 23 G4Z H6 H6 H 0 1 N N N 19.760 20.009 2.418 -4.270 -1.908 1.491 H6 G4Z 24 G4Z H7 H7 H 0 1 N N N 15.551 22.292 1.215 -1.777 1.380 -1.205 H7 G4Z 25 G4Z H8 H8 H 0 1 N N N 15.962 20.574 -2.083 2.073 -0.854 1.783 H8 G4Z 26 G4Z H9 H9 H 0 1 N N N 17.373 20.865 -3.156 0.919 -1.302 0.503 H9 G4Z 27 G4Z H10 H10 H 0 1 N N N 16.275 19.479 -3.472 2.552 -2.011 0.518 H10 G4Z 28 G4Z H11 H11 H 0 1 N N N 18.735 19.216 -3.589 4.180 0.239 1.080 H11 G4Z 29 G4Z H12 H12 H 0 1 N N N 18.289 17.598 -2.948 4.236 1.037 -0.510 H12 G4Z 30 G4Z H13 H13 H 0 1 N N N 19.778 18.040 -0.959 4.285 -1.977 -0.028 H13 G4Z 31 G4Z H14 H14 H 0 1 N N N 20.666 17.995 -2.520 4.341 -1.179 -1.618 H14 G4Z 32 G4Z H15 H15 H 0 1 N N N 17.600 17.798 -0.325 2.240 2.076 -0.292 H15 G4Z 33 G4Z H16 H16 H 0 1 N N N 13.489 18.728 -0.466 -0.015 3.213 -0.705 H16 G4Z 34 G4Z H17 H17 H 0 1 N N N 14.404 19.051 -1.978 -1.460 2.387 -0.074 H17 G4Z 35 G4Z H18 H18 H 0 1 N N N 14.224 17.367 -1.379 -0.156 2.871 1.036 H18 G4Z 36 G4Z H20 H20 H 0 1 N N N 16.174 16.353 -1.445 1.454 0.775 2.182 H20 G4Z 37 G4Z H21 H21 H 0 1 N N N 21.637 20.014 -0.994 6.874 -2.033 -0.961 H21 G4Z 38 # # 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 G4Z C01 N02 SING N N 1 G4Z C03 C04 SING N N 2 G4Z C03 N02 SING N N 3 G4Z O07 C06 SING N N 4 G4Z C04 S05 SING N N 5 G4Z N02 C06 SING N N 6 G4Z C09 C08 SING N N 7 G4Z C06 C08 SING N N 8 G4Z C08 O11 SING N N 9 G4Z C08 C10 SING N N 10 G4Z O11 C12 SING N N 11 G4Z C12 C13 DOUB Y N 12 G4Z C12 C18 SING Y N 13 G4Z C13 C14 SING Y N 14 G4Z C18 C17 DOUB Y N 15 G4Z C14 C15 DOUB Y N 16 G4Z C17 C15 SING Y N 17 G4Z C15 CL SING N N 18 G4Z C13 H1 SING N N 19 G4Z C10 H2 SING N N 20 G4Z C10 H3 SING N N 21 G4Z C10 H4 SING N N 22 G4Z C17 H5 SING N N 23 G4Z C14 H6 SING N N 24 G4Z C18 H7 SING N N 25 G4Z C01 H8 SING N N 26 G4Z C01 H9 SING N N 27 G4Z C01 H10 SING N N 28 G4Z C03 H11 SING N N 29 G4Z C03 H12 SING N N 30 G4Z C04 H13 SING N N 31 G4Z C04 H14 SING N N 32 G4Z C06 H15 SING N N 33 G4Z C09 H16 SING N N 34 G4Z C09 H17 SING N N 35 G4Z C09 H18 SING N N 36 G4Z O07 H20 SING N N 37 G4Z S05 H21 SING N N 38 # # 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 G4Z InChI InChI 1.03 "InChI=1S/C13H20ClNO2S/c1-13(2,12(16)15(3)8-9-18)17-11-6-4-10(14)5-7-11/h4-7,12,16,18H,8-9H2,1-3H3/t12-/m1/s1" G4Z InChIKey InChI 1.03 AHYZNYDXIBVDSY-GFCCVEGCSA-N G4Z SMILES_CANONICAL CACTVS 3.385 "CN(CCS)[C@H](O)C(C)(C)Oc1ccc(Cl)cc1" G4Z SMILES CACTVS 3.385 "CN(CCS)[CH](O)C(C)(C)Oc1ccc(Cl)cc1" G4Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)([C@H](N(C)CCS)O)Oc1ccc(cc1)Cl" G4Z SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(N(C)CCS)O)Oc1ccc(cc1)Cl" # _pdbx_chem_comp_identifier.comp_id G4Z _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 "(1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G4Z "Create component" 2018-08-28 EBI G4Z "Initial release" 2019-02-27 RCSB ##