data_QUR # _chem_comp.id QUR _chem_comp.name "(3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-06-14 _chem_comp.pdbx_modified_date 2022-07-01 _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 290.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QUR _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 5SQT _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 QUR C18 C1 C 0 1 N N R -45.651 -30.338 3.038 3.270 0.407 0.162 C18 QUR 1 QUR C17 C2 C 0 1 N N N -46.668 -29.599 4.095 1.856 0.586 0.747 C17 QUR 2 QUR C14 C3 C 0 1 N N N -52.922 -29.871 5.734 -4.003 -0.733 -1.074 C14 QUR 3 QUR C12 C4 C 0 1 Y N N -50.777 -29.317 5.629 -2.275 -0.108 0.131 C12 QUR 4 QUR C10 C5 C 0 1 Y N N -51.183 -29.378 7.028 -3.211 0.926 0.156 C10 QUR 5 QUR C19 C6 C 0 1 N N N -44.197 -30.346 3.546 3.390 1.137 -1.150 C19 QUR 6 QUR C01 C7 C 0 1 N N N -45.345 -30.343 0.662 4.834 -1.576 0.329 C01 QUR 7 QUR C02 C8 C 0 1 N N R -45.765 -29.558 1.931 3.426 -1.117 -0.052 C02 QUR 8 QUR C03 C9 C 0 1 N N N -47.331 -29.204 1.880 2.374 -1.710 0.919 C03 QUR 9 QUR C05 C10 C 0 1 N N N -49.103 -28.937 3.828 -0.069 -1.050 0.809 C05 QUR 10 QUR C06 C11 C 0 1 Y N N -49.481 -28.993 5.304 -1.069 0.035 0.826 C06 QUR 11 QUR C07 C12 C 0 1 Y N N -48.548 -28.705 6.311 -0.817 1.211 1.536 C07 QUR 12 QUR C08 C13 C 0 1 Y N N -48.943 -28.766 7.676 -1.753 2.225 1.552 C08 QUR 13 QUR C09 C14 C 0 1 Y N N -50.264 -29.103 8.013 -2.947 2.086 0.865 C09 QUR 14 QUR N04 N1 N 0 1 N N N -47.763 -29.241 3.355 1.246 -0.755 0.823 N04 QUR 15 QUR N11 N2 N 0 1 N N N -52.602 -29.751 7.016 -4.293 0.501 -0.615 N11 QUR 16 QUR O13 O1 O 0 1 N N N -51.982 -29.659 4.845 -2.792 -1.102 -0.627 O13 QUR 17 QUR O15 O2 O 0 1 N N N -54.021 -30.174 5.407 -4.728 -1.409 -1.778 O15 QUR 18 QUR O16 O3 O 0 1 N N N -49.947 -28.659 3.052 -0.431 -2.210 0.781 O16 QUR 19 QUR O20 O4 O 0 1 N N N -43.600 -31.439 3.746 3.634 0.524 -2.163 O20 QUR 20 QUR O21 O5 O 0 1 N N N -43.601 -29.255 3.756 3.227 2.469 -1.195 O21 QUR 21 QUR H181 H1 H 0 0 N N N -45.999 -31.368 2.873 4.019 0.768 0.866 H181 QUR 22 QUR H172 H2 H 0 0 N N N -46.190 -28.709 4.531 1.919 1.022 1.743 H172 QUR 23 QUR H171 H3 H 0 0 N N N -46.957 -30.291 4.900 1.264 1.227 0.094 H171 QUR 24 QUR H012 H4 H 0 0 N N N -44.271 -30.577 0.713 5.020 -1.348 1.378 H012 QUR 25 QUR H011 H5 H 0 0 N N N -45.921 -31.278 0.602 4.922 -2.651 0.170 H011 QUR 26 QUR H013 H6 H 0 0 N N N -45.545 -29.731 -0.230 5.566 -1.057 -0.290 H013 QUR 27 QUR H021 H7 H 0 0 N N N -45.186 -28.626 2.004 3.199 -1.387 -1.084 H021 QUR 28 QUR H032 H8 H 0 0 N N N -47.493 -28.205 1.449 2.066 -2.703 0.591 H032 QUR 29 QUR H031 H9 H 0 0 N N N -47.883 -29.951 1.291 2.766 -1.746 1.935 H031 QUR 30 QUR H071 H10 H 0 0 N N N -47.534 -28.438 6.051 0.112 1.327 2.075 H071 QUR 31 QUR H081 H11 H 0 0 N N N -48.226 -28.553 8.455 -1.553 3.132 2.103 H081 QUR 32 QUR H091 H12 H 0 0 N N N -50.559 -29.146 9.051 -3.674 2.884 0.882 H091 QUR 33 QUR H111 H13 H 0 0 N N N -53.200 -29.886 7.806 -5.105 1.002 -0.789 H111 QUR 34 QUR H1 H14 H 0 1 N N N -42.718 -29.429 4.059 3.314 2.893 -2.059 H1 QUR 35 # 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 QUR C02 C01 SING N N 1 QUR C03 C02 SING N N 2 QUR N04 C03 SING N N 3 QUR C08 C07 DOUB Y N 4 QUR C09 C08 SING Y N 5 QUR C10 C09 DOUB Y N 6 QUR N11 C10 SING N N 7 QUR C07 C06 SING Y N 8 QUR C12 C06 DOUB Y N 9 QUR O13 C12 SING N N 10 QUR C14 O13 SING N N 11 QUR O15 C14 DOUB N N 12 QUR C06 C05 SING N N 13 QUR O16 C05 DOUB N N 14 QUR C05 N04 SING N N 15 QUR C17 N04 SING N N 16 QUR C18 C17 SING N N 17 QUR C19 C18 SING N N 18 QUR O20 C19 DOUB N N 19 QUR O21 C19 SING N N 20 QUR C02 C18 SING N N 21 QUR C10 C12 SING Y N 22 QUR N11 C14 SING N N 23 QUR C18 H181 SING N N 24 QUR C17 H172 SING N N 25 QUR C17 H171 SING N N 26 QUR C01 H012 SING N N 27 QUR C01 H011 SING N N 28 QUR C01 H013 SING N N 29 QUR C02 H021 SING N N 30 QUR C03 H032 SING N N 31 QUR C03 H031 SING N N 32 QUR C07 H071 SING N N 33 QUR C08 H081 SING N N 34 QUR C09 H091 SING N N 35 QUR N11 H111 SING N N 36 QUR O21 H1 SING N N 37 # 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 QUR SMILES ACDLabs 12.01 "O=C(O)C1CN(CC1C)C(=O)c1cccc2NC(=O)Oc12" QUR InChI InChI 1.03 "InChI=1S/C14H14N2O5/c1-7-5-16(6-9(7)13(18)19)12(17)8-3-2-4-10-11(8)21-14(20)15-10/h2-4,7,9H,5-6H2,1H3,(H,15,20)(H,18,19)/t7-,9-/m0/s1" QUR InChIKey InChI 1.03 TZMSGRKICMJVLM-CBAPKCEASA-N QUR SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN(C[C@@H]1C(O)=O)C(=O)c2cccc3NC(=O)Oc23" QUR SMILES CACTVS 3.385 "C[CH]1CN(C[CH]1C(O)=O)C(=O)c2cccc3NC(=O)Oc23" QUR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CN(C[C@@H]1C(=O)O)C(=O)c2cccc3c2OC(=O)N3" QUR SMILES "OpenEye OEToolkits" 2.0.7 "CC1CN(CC1C(=O)O)C(=O)c2cccc3c2OC(=O)N3" # 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 QUR "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid" QUR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R},4~{R})-4-methyl-1-[(2-oxidanylidene-3~{H}-1,3-benzoxazol-7-yl)carbonyl]pyrrolidine-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QUR "Create component" 2022-06-14 RCSB QUR "Initial release" 2022-07-06 RCSB #