data_GH2 # _chem_comp.id GH2 _chem_comp.name "ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylcarbamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 F3 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-17 _chem_comp.pdbx_modified_date 2018-12-21 _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 386.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GH2 _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 6HOE _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 GH2 C4 C1 C 0 1 N N N -5.453 -26.272 3.348 -5.759 0.327 -1.033 C4 GH2 1 GH2 C14 C2 C 0 1 N N N -14.036 -28.344 2.016 3.112 -0.849 -0.510 C14 GH2 2 GH2 C5 C3 C 0 1 Y N N -6.704 -26.660 4.073 -4.465 0.957 -0.586 C5 GH2 3 GH2 C6 C4 C 0 1 Y N N -8.866 -27.332 4.279 -2.264 1.103 -0.257 C6 GH2 4 GH2 C11 C5 C 0 1 Y N N -12.706 -28.097 2.611 1.726 -0.346 -0.445 C11 GH2 5 GH2 C7 C6 C 0 1 Y N N -8.522 -27.250 5.639 -2.585 2.307 0.262 C7 GH2 6 GH2 C8 C7 C 0 1 Y N N -10.190 -27.625 3.703 -0.873 0.598 -0.323 C8 GH2 7 GH2 C9 C8 C 0 1 Y N N -10.454 -27.271 2.360 0.177 1.380 0.162 C9 GH2 8 GH2 C10 C9 C 0 1 Y N N -11.709 -27.503 1.845 1.464 0.914 0.103 C10 GH2 9 GH2 C12 C10 C 0 1 Y N N -12.459 -28.385 3.965 0.675 -1.126 -0.935 C12 GH2 10 GH2 C13 C11 C 0 1 Y N N -11.171 -28.177 4.473 -0.612 -0.658 -0.874 C13 GH2 11 GH2 N1 N1 N 0 1 Y N N -7.863 -26.995 3.449 -3.305 0.412 -0.702 N1 GH2 12 GH2 N2 N2 N 0 1 N N N -15.067 -28.636 2.822 4.126 -0.096 -0.037 N2 GH2 13 GH2 C3 C12 C 0 1 N N N -4.365 -27.253 3.744 -6.345 -0.474 0.101 C3 GH2 14 GH2 C1 C13 C 0 1 N N N -1.405 -27.311 6.137 -9.331 -2.552 0.684 C1 GH2 15 GH2 C2 C14 C 0 1 N N N -2.380 -27.899 5.114 -8.011 -1.879 1.065 C2 GH2 16 GH2 O1 O1 O 0 1 N N N -3.454 -26.964 4.811 -7.505 -1.128 -0.070 O1 GH2 17 GH2 O2 O2 O 0 1 N N N -4.245 -28.337 3.214 -5.772 -0.528 1.163 O2 GH2 18 GH2 S1 S1 S 0 1 Y N N -6.869 -26.732 5.813 -4.332 2.499 0.140 S1 GH2 19 GH2 O3 O3 O 0 1 N N N -14.165 -28.287 0.778 3.340 -1.942 -0.991 O3 GH2 20 GH2 C15 C15 C 0 1 N N N -16.330 -29.091 2.283 5.501 -0.595 -0.102 C15 GH2 21 GH2 C16 C16 C 0 1 N N N -16.331 -30.579 1.970 6.450 0.445 0.497 C16 GH2 22 GH2 C17 C17 C 0 1 N N N -17.466 -30.942 1.030 7.887 -0.077 0.429 C17 GH2 23 GH2 F1 F1 F 0 1 N N N -17.410 -32.203 0.709 8.755 0.874 0.977 F1 GH2 24 GH2 F2 F2 F 0 1 N N N -17.352 -30.262 -0.096 7.985 -1.270 1.154 F2 GH2 25 GH2 F3 F3 F 0 1 N N N -18.635 -30.678 1.603 8.235 -0.312 -0.905 F3 GH2 26 GH2 H1 H1 H 0 1 N N N -5.158 -25.251 3.631 -6.460 1.108 -1.327 H1 GH2 27 GH2 H2 H2 H 0 1 N N N -5.621 -26.317 2.262 -5.568 -0.329 -1.882 H2 GH2 28 GH2 H3 H3 H 0 1 N N N -9.188 -27.476 6.459 -1.894 3.024 0.680 H3 GH2 29 GH2 H4 H4 H 0 1 N N N -9.683 -26.826 1.748 -0.026 2.353 0.585 H4 GH2 30 GH2 H5 H5 H 0 1 N N N -11.924 -27.218 0.826 2.276 1.519 0.478 H5 GH2 31 GH2 H6 H6 H 0 1 N N N -13.248 -28.759 4.601 0.877 -2.097 -1.362 H6 GH2 32 GH2 H7 H7 H 0 1 N N N -10.951 -28.459 5.492 -1.424 -1.262 -1.249 H7 GH2 33 GH2 H8 H8 H 0 1 N N N -14.961 -28.538 3.812 3.944 0.776 0.347 H8 GH2 34 GH2 H9 H9 H 0 1 N N N -0.607 -28.039 6.345 -10.058 -1.790 0.399 H9 GH2 35 GH2 H10 H10 H 0 1 N N N -0.963 -26.388 5.734 -9.166 -3.227 -0.155 H10 GH2 36 GH2 H11 H11 H 0 1 N N N -1.944 -27.083 7.068 -9.711 -3.116 1.536 H11 GH2 37 GH2 H12 H12 H 0 1 N N N -2.814 -28.824 5.522 -8.176 -1.203 1.904 H12 GH2 38 GH2 H13 H13 H 0 1 N N N -1.833 -28.129 4.188 -7.285 -2.641 1.349 H13 GH2 39 GH2 H14 H14 H 0 1 N N N -16.538 -28.536 1.356 5.578 -1.525 0.463 H14 GH2 40 GH2 H15 H15 H 0 1 N N N -17.121 -28.885 3.019 5.773 -0.779 -1.142 H15 GH2 41 GH2 H16 H16 H 0 1 N N N -16.447 -31.143 2.907 6.374 1.374 -0.068 H16 GH2 42 GH2 H17 H17 H 0 1 N N N -15.374 -30.847 1.498 6.179 0.628 1.537 H17 GH2 43 # 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 GH2 F2 C17 SING N N 1 GH2 F1 C17 SING N N 2 GH2 O3 C14 DOUB N N 3 GH2 C17 F3 SING N N 4 GH2 C17 C16 SING N N 5 GH2 C10 C9 DOUB Y N 6 GH2 C10 C11 SING Y N 7 GH2 C16 C15 SING N N 8 GH2 C14 C11 SING N N 9 GH2 C14 N2 SING N N 10 GH2 C15 N2 SING N N 11 GH2 C9 C8 SING Y N 12 GH2 C11 C12 DOUB Y N 13 GH2 O2 C3 DOUB N N 14 GH2 C4 C3 SING N N 15 GH2 C4 C5 SING N N 16 GH2 N1 C5 DOUB Y N 17 GH2 N1 C6 SING Y N 18 GH2 C8 C6 SING N N 19 GH2 C8 C13 DOUB Y N 20 GH2 C3 O1 SING N N 21 GH2 C12 C13 SING Y N 22 GH2 C5 S1 SING Y N 23 GH2 C6 C7 DOUB Y N 24 GH2 O1 C2 SING N N 25 GH2 C2 C1 SING N N 26 GH2 C7 S1 SING Y N 27 GH2 C4 H1 SING N N 28 GH2 C4 H2 SING N N 29 GH2 C7 H3 SING N N 30 GH2 C9 H4 SING N N 31 GH2 C10 H5 SING N N 32 GH2 C12 H6 SING N N 33 GH2 C13 H7 SING N N 34 GH2 N2 H8 SING N N 35 GH2 C1 H9 SING N N 36 GH2 C1 H10 SING N N 37 GH2 C1 H11 SING N N 38 GH2 C2 H12 SING N N 39 GH2 C2 H13 SING N N 40 GH2 C15 H14 SING N N 41 GH2 C15 H15 SING N N 42 GH2 C16 H16 SING N N 43 GH2 C16 H17 SING N N 44 # 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 GH2 InChI InChI 1.03 "InChI=1S/C17H17F3N2O3S/c1-2-25-15(23)9-14-22-13(10-26-14)11-3-5-12(6-4-11)16(24)21-8-7-17(18,19)20/h3-6,10H,2,7-9H2,1H3,(H,21,24)" GH2 InChIKey InChI 1.03 BTOQSHVHCYLPJO-UHFFFAOYSA-N GH2 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GH2 SMILES CACTVS 3.385 "CCOC(=O)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GH2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GH2 SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(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 GH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylcarbamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GH2 "Create component" 2018-09-17 RCSB GH2 "Initial release" 2018-12-26 RCSB #