data_JRD # _chem_comp.id JRD _chem_comp.name "N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 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 2018-09-18 _chem_comp.pdbx_modified_date 2019-02-15 _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 327.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JRD _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 6MHD _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 JRD O O1 O 0 1 N N N 28.462 3.952 10.363 1.919 2.897 -0.465 O JRD 1 JRD C C1 C 0 1 N N N 27.592 4.113 9.520 0.988 2.122 -0.419 C JRD 2 JRD C1 C2 C 0 1 N N N 27.402 3.126 8.388 -0.337 2.567 0.146 C1 JRD 3 JRD C2 C3 C 0 1 N N N 28.160 1.835 8.612 -0.236 4.027 0.592 C2 JRD 4 JRD N N1 N 0 1 N N N 26.772 5.259 9.574 1.135 0.863 -0.878 N JRD 5 JRD C5 C4 C 0 1 N N N 26.424 5.900 8.305 2.421 0.432 -1.433 C5 JRD 6 JRD C6 C5 C 0 1 Y N N 24.982 6.253 8.201 3.278 -0.138 -0.331 C6 JRD 7 JRD O1 O2 O 0 1 Y N N 24.603 7.538 8.354 4.141 0.534 0.443 O1 JRD 8 JRD N1 N2 N 0 1 Y N N 23.186 7.596 8.285 4.684 -0.195 1.240 N1 JRD 9 JRD C8 C6 C 0 1 Y N N 22.780 6.322 8.084 4.275 -1.425 1.120 C8 JRD 10 JRD C9 C7 C 0 1 N N N 21.331 5.953 7.998 4.723 -2.609 1.938 C9 JRD 11 JRD C7 C8 C 0 1 Y N N 23.903 5.481 8.019 3.322 -1.429 0.075 C7 JRD 12 JRD C10 C9 C 0 1 Y N N 26.589 5.993 10.746 0.069 -0.026 -0.825 C10 JRD 13 JRD S1 S1 S 0 1 Y N N 26.937 5.366 12.331 0.106 -1.696 -1.382 S1 JRD 14 JRD C18 C10 C 0 1 Y N N 26.175 6.769 12.978 -1.578 -1.894 -0.905 C18 JRD 15 JRD C11 C11 C 0 1 Y N N 25.729 7.593 11.992 -2.008 -0.729 -0.387 C11 JRD 16 JRD N2 N3 N 0 1 Y N N 25.998 7.154 10.716 -1.108 0.244 -0.352 N2 JRD 17 JRD C12 C12 C 0 1 Y N N 24.921 8.815 12.144 -3.391 -0.548 0.117 C12 JRD 18 JRD C17 C13 C 0 1 Y N N 23.992 8.926 13.176 -3.788 0.679 0.646 C17 JRD 19 JRD C16 C14 C 0 1 Y N N 23.070 9.959 13.180 -5.076 0.842 1.112 C16 JRD 20 JRD C15 C15 C 0 1 Y N N 23.116 10.940 12.212 -5.973 -0.210 1.057 C15 JRD 21 JRD C14 C16 C 0 1 Y N N 24.057 10.867 11.208 -5.585 -1.430 0.534 C14 JRD 22 JRD C13 C17 C 0 1 Y N N 24.948 9.809 11.161 -4.300 -1.603 0.059 C13 JRD 23 JRD H H1 H 0 1 N N N 27.758 3.587 7.455 -1.108 2.473 -0.619 H JRD 24 JRD H1 H2 H 0 1 N N N 26.330 2.895 8.297 -0.595 1.943 1.001 H1 JRD 25 JRD H2 H3 H 0 1 N N N 27.988 1.156 7.764 0.535 4.121 1.357 H2 JRD 26 JRD H4 H4 H 0 1 N Y N 29.235 2.051 8.696 0.023 4.651 -0.263 H4 JRD 27 JRD H10 H5 H 0 1 N N N 26.675 5.211 7.485 2.251 -0.331 -2.193 H10 JRD 28 JRD H9 H6 H 0 1 N N N 27.017 6.821 8.205 2.928 1.286 -1.882 H9 JRD 29 JRD H13 H7 H 0 1 N N N 20.714 6.855 8.122 4.081 -2.711 2.812 H13 JRD 30 JRD H12 H8 H 0 1 N N N 21.126 5.500 7.017 4.659 -3.514 1.332 H12 JRD 31 JRD H14 H9 H 0 1 N N N 21.089 5.232 8.793 5.754 -2.460 2.259 H14 JRD 32 JRD H11 H10 H 0 1 N N N 23.897 4.414 7.854 2.764 -2.268 -0.312 H11 JRD 33 JRD H20 H11 H 0 1 N N N 26.065 6.969 14.034 -2.165 -2.794 -1.011 H20 JRD 34 JRD H19 H12 H 0 1 N N N 23.991 8.202 13.978 -3.089 1.501 0.689 H19 JRD 35 JRD H18 H13 H 0 1 N N N 22.310 9.997 13.946 -5.385 1.793 1.522 H18 JRD 36 JRD H17 H14 H 0 1 N N N 22.417 11.763 12.241 -6.980 -0.078 1.425 H17 JRD 37 JRD H16 H15 H 0 1 N N N 24.099 11.639 10.454 -6.289 -2.248 0.494 H16 JRD 38 JRD H15 H16 H 0 1 N N N 25.669 9.751 10.359 -3.998 -2.556 -0.349 H15 JRD 39 JRD H3 H17 H 0 1 N N N 27.808 1.359 9.539 -1.194 4.349 1.000 H3 JRD 40 # 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 JRD C9 C8 SING N N 1 JRD C7 C8 SING Y N 2 JRD C7 C6 DOUB Y N 3 JRD C8 N1 DOUB Y N 4 JRD C6 C5 SING N N 5 JRD C6 O1 SING Y N 6 JRD N1 O1 SING Y N 7 JRD C5 N SING N N 8 JRD C1 C2 SING N N 9 JRD C1 C SING N N 10 JRD C N SING N N 11 JRD C O DOUB N N 12 JRD N C10 SING N N 13 JRD N2 C10 DOUB Y N 14 JRD N2 C11 SING Y N 15 JRD C10 S1 SING Y N 16 JRD C13 C14 DOUB Y N 17 JRD C13 C12 SING Y N 18 JRD C14 C15 SING Y N 19 JRD C11 C12 SING N N 20 JRD C11 C18 DOUB Y N 21 JRD C12 C17 DOUB Y N 22 JRD C15 C16 DOUB Y N 23 JRD S1 C18 SING Y N 24 JRD C17 C16 SING Y N 25 JRD C1 H SING N N 26 JRD C1 H1 SING N N 27 JRD C2 H2 SING N N 28 JRD C2 H4 SING N N 29 JRD C5 H10 SING N N 30 JRD C5 H9 SING N N 31 JRD C9 H13 SING N N 32 JRD C9 H12 SING N N 33 JRD C9 H14 SING N N 34 JRD C7 H11 SING N N 35 JRD C18 H20 SING N N 36 JRD C17 H19 SING N N 37 JRD C16 H18 SING N N 38 JRD C15 H17 SING N N 39 JRD C14 H16 SING N N 40 JRD C13 H15 SING N N 41 JRD C2 H3 SING N N 42 # 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 JRD SMILES ACDLabs 12.01 "O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC" JRD InChI InChI 1.03 "InChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3" JRD InChIKey InChI 1.03 CFQVOLILATVGHO-UHFFFAOYSA-N JRD SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3" JRD SMILES CACTVS 3.385 "CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3" JRD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3" JRD SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3" # 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 JRD "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide" JRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(3-methyl-1,2-oxazol-5-yl)methyl]-~{N}-(4-phenyl-1,3-thiazol-2-yl)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 JRD "Create component" 2018-09-18 RCSB JRD "Other modification" 2019-02-08 RCSB JRD "Initial release" 2019-02-20 RCSB #