data_RDJ # _chem_comp.id RDJ _chem_comp.name "N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 229.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RDJ _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 5RCA _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 RDJ C4 C1 C 0 1 Y N N 45.682 6.785 64.043 1.063 -0.373 0.001 C4 RDJ 1 RDJ C5 C2 C 0 1 Y N N 47.096 7.030 62.480 3.179 0.039 0.001 C5 RDJ 2 RDJ C6 C3 C 0 1 N N N 48.253 6.656 61.617 4.678 -0.118 0.001 C6 RDJ 3 RDJ N1 N1 N 0 1 Y N N 45.465 7.957 63.557 1.260 0.924 -0.001 N1 RDJ 4 RDJ C7 C4 C 0 1 N N N 48.629 7.887 60.806 5.260 0.546 -1.248 C7 RDJ 5 RDJ C8 C5 C 0 1 N N N 47.942 5.462 60.707 5.260 0.548 1.250 C8 RDJ 6 RDJ N2 N2 N 0 1 Y N N 46.407 8.110 62.515 2.524 1.163 -0.001 N2 RDJ 7 RDJ O O1 O 0 1 N N N 43.930 3.079 64.393 -3.282 -1.422 0.001 O RDJ 8 RDJ C2 C6 C 0 1 N N N 45.150 3.263 64.425 -3.035 -0.235 0.000 C2 RDJ 9 RDJ N N3 N 0 1 N N N 46.024 2.562 63.706 -4.042 0.662 -0.000 N RDJ 10 RDJ C1 C7 C 0 1 N N N 45.660 1.465 62.811 -5.432 0.202 0.000 C1 RDJ 11 RDJ C C8 C 0 1 N N N 46.875 0.795 62.191 -6.369 1.412 -0.001 C RDJ 12 RDJ C3 C9 C 0 1 N N N 45.768 4.329 65.307 -1.605 0.238 0.000 C3 RDJ 13 RDJ S S1 S 0 1 N N N 44.920 5.998 65.310 -0.496 -1.193 0.001 S RDJ 14 RDJ O1 O2 O 0 1 Y N N 46.707 6.129 63.429 2.274 -0.960 -0.004 O1 RDJ 15 RDJ H1 H1 H 0 1 N N N 49.105 6.389 62.260 4.933 -1.178 0.002 H1 RDJ 16 RDJ H2 H2 H 0 1 N N N 48.845 8.723 61.487 4.846 0.072 -2.138 H2 RDJ 17 RDJ H3 H3 H 0 1 N N N 49.520 7.668 60.199 5.006 1.606 -1.249 H3 RDJ 18 RDJ H4 H4 H 0 1 N N N 47.793 8.160 60.145 6.345 0.433 -1.248 H4 RDJ 19 RDJ H5 H5 H 0 1 N N N 47.675 4.591 61.323 4.845 0.075 2.140 H5 RDJ 20 RDJ H6 H6 H 0 1 N N N 47.101 5.715 60.045 6.344 0.434 1.250 H6 RDJ 21 RDJ H7 H7 H 0 1 N N N 48.828 5.224 60.100 5.005 1.607 1.249 H7 RDJ 22 RDJ H8 H8 H 0 1 N N N 46.992 2.801 63.783 -3.845 1.612 -0.001 H8 RDJ 23 RDJ H9 H9 H 0 1 N N N 45.026 1.863 62.005 -5.616 -0.400 -0.890 H9 RDJ 24 RDJ H10 H10 H 0 1 N N N 45.096 0.714 63.384 -5.616 -0.399 0.891 H10 RDJ 25 RDJ H11 H11 H 0 1 N N N 46.547 -0.020 61.529 -6.186 2.015 0.889 H11 RDJ 26 RDJ H12 H12 H 0 1 N N N 47.444 1.534 61.608 -6.186 2.013 -0.891 H12 RDJ 27 RDJ H13 H13 H 0 1 N N N 47.514 0.386 62.987 -7.404 1.070 -0.001 H13 RDJ 28 RDJ H14 H14 H 0 1 N N N 45.767 3.951 66.340 -1.421 0.839 -0.890 H14 RDJ 29 RDJ H15 H15 H 0 1 N N N 46.805 4.481 64.973 -1.421 0.840 0.890 H15 RDJ 30 # # 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 RDJ C8 C6 SING N N 1 RDJ C7 C6 SING N N 2 RDJ C6 C5 SING N N 3 RDJ C C1 SING N N 4 RDJ C5 N2 DOUB Y N 5 RDJ C5 O1 SING Y N 6 RDJ N2 N1 SING Y N 7 RDJ C1 N SING N N 8 RDJ O1 C4 SING Y N 9 RDJ N1 C4 DOUB Y N 10 RDJ N C2 SING N N 11 RDJ C4 S SING N N 12 RDJ O C2 DOUB N N 13 RDJ C2 C3 SING N N 14 RDJ C3 S SING N N 15 RDJ C6 H1 SING N N 16 RDJ C7 H2 SING N N 17 RDJ C7 H3 SING N N 18 RDJ C7 H4 SING N N 19 RDJ C8 H5 SING N N 20 RDJ C8 H6 SING N N 21 RDJ C8 H7 SING N N 22 RDJ N H8 SING N N 23 RDJ C1 H9 SING N N 24 RDJ C1 H10 SING N N 25 RDJ C H11 SING N N 26 RDJ C H12 SING N N 27 RDJ C H13 SING N N 28 RDJ C3 H14 SING N N 29 RDJ C3 H15 SING N N 30 # # 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 RDJ SMILES ACDLabs 12.01 "c1(SCC(=O)NCC)nnc(o1)C(C)C" RDJ InChI InChI 1.03 "InChI=1S/C9H15N3O2S/c1-4-10-7(13)5-15-9-12-11-8(14-9)6(2)3/h6H,4-5H2,1-3H3,(H,10,13)" RDJ InChIKey InChI 1.03 DWIDCIXKOJCTSJ-UHFFFAOYSA-N RDJ SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)CSc1oc(nn1)C(C)C" RDJ SMILES CACTVS 3.385 "CCNC(=O)CSc1oc(nn1)C(C)C" RDJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)CSc1nnc(o1)C(C)C" RDJ SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)CSc1nnc(o1)C(C)C" # # 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 RDJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide" RDJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-ethyl-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RDJ "Create component" 2020-02-10 RCSB RDJ "Modify model coordinates code" 2020-03-19 RCSB RDJ "Initial release" 2020-06-03 RCSB ##