data_9RK # _chem_comp.id 9RK _chem_comp.name "~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-03 _chem_comp.pdbx_modified_date 2018-08-17 _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 259.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9RK _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 5OCO _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 9RK C1 C1 C 0 1 Y N N 30.021 99.531 25.675 -5.230 1.407 -0.003 C1 9RK 1 9RK C2 C2 C 0 1 Y N N 31.224 99.146 26.213 -4.265 2.247 -0.527 C2 9RK 2 9RK C3 C3 C 0 1 Y N N 31.360 97.893 26.794 -2.960 1.810 -0.653 C3 9RK 3 9RK C4 C4 C 0 1 Y N N 30.294 96.993 26.757 -2.615 0.527 -0.254 C4 9RK 4 9RK C5 C5 C 0 1 Y N N 29.057 97.402 26.229 -3.585 -0.317 0.274 C5 9RK 5 9RK C6 C6 C 0 1 Y N N 28.923 98.669 25.703 -4.893 0.128 0.397 C6 9RK 6 9RK C8 C7 C 0 1 N N R 29.366 94.918 27.434 -0.943 -1.046 0.365 C8 9RK 7 9RK C11 C8 C 0 1 N N N 29.810 93.473 27.621 0.392 -1.582 -0.156 C11 9RK 8 9RK O15 O1 O 0 1 N N N 32.451 93.365 26.630 2.984 -1.908 -0.826 O15 9RK 9 9RK C16 C9 C 0 1 Y N N 31.212 90.683 24.455 5.091 -0.009 -0.338 C16 9RK 10 9RK O7 O2 O 0 1 N N N 30.554 95.683 27.113 -1.327 0.109 -0.389 O7 9RK 11 9RK C9 C10 C 0 1 N N N 28.191 95.158 26.504 -2.032 -2.115 0.195 C9 9RK 12 9RK O10 O3 O 0 1 N N N 27.983 96.549 26.125 -3.267 -1.577 0.678 O10 9RK 13 9RK N12 N1 N 0 1 N N N 30.279 92.746 26.444 1.447 -0.600 0.104 N12 9RK 14 9RK C13 C11 C 0 1 N N N 31.575 92.667 26.105 2.715 -0.858 -0.271 C13 9RK 15 9RK C14 C12 C 0 1 Y N N 31.937 91.648 25.074 3.772 0.125 -0.012 C14 9RK 16 9RK C17 C13 C 0 1 Y N N 32.112 90.015 23.547 5.735 1.159 0.099 C17 9RK 17 9RK C18 C14 C 0 1 Y N N 33.295 90.617 23.666 4.793 1.945 0.666 C18 9RK 18 9RK O19 O4 O 0 1 Y N N 33.229 91.634 24.604 3.611 1.321 0.592 O19 9RK 19 9RK H1 H1 H 0 1 N N N 29.923 100.509 25.226 -6.248 1.753 0.098 H1 9RK 20 9RK H2 H2 H 0 1 N N N 32.067 99.820 26.184 -4.531 3.246 -0.838 H2 9RK 21 9RK H3 H3 H 0 1 N N N 32.287 97.615 27.273 -2.208 2.467 -1.063 H3 9RK 22 9RK H4 H4 H 0 1 N N N 27.970 98.995 25.313 -5.649 -0.526 0.806 H4 9RK 23 9RK H5 H5 H 0 1 N N N 29.035 95.258 28.426 -0.848 -0.782 1.418 H5 9RK 24 9RK H6 H6 H 0 1 N N N 28.953 92.917 28.030 0.632 -2.516 0.353 H6 9RK 25 9RK H7 H7 H 0 1 N N N 30.630 93.474 28.354 0.318 -1.761 -1.229 H7 9RK 26 9RK H8 H8 H 0 1 N N N 30.167 90.459 24.611 5.550 -0.852 -0.832 H8 9RK 27 9RK H9 H9 H 0 1 N N N 27.280 94.801 27.006 -2.131 -2.374 -0.859 H9 9RK 28 9RK H10 H10 H 0 1 N N N 28.357 94.575 25.586 -1.767 -3.003 0.769 H10 9RK 29 9RK H11 H11 H 0 1 N N N 29.605 92.287 25.865 1.233 0.237 0.545 H11 9RK 30 9RK H12 H12 H 0 1 N N N 31.873 89.187 22.896 6.787 1.385 0.005 H12 9RK 31 9RK H13 H13 H 0 1 N N N 34.181 90.349 23.109 4.965 2.918 1.102 H13 9RK 32 # 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 9RK C17 C18 DOUB Y N 1 9RK C17 C16 SING Y N 2 9RK C18 O19 SING Y N 3 9RK C16 C14 DOUB Y N 4 9RK O19 C14 SING Y N 5 9RK C14 C13 SING N N 6 9RK C1 C6 DOUB Y N 7 9RK C1 C2 SING Y N 8 9RK C6 C5 SING Y N 9 9RK C13 N12 SING N N 10 9RK C13 O15 DOUB N N 11 9RK O10 C5 SING N N 12 9RK O10 C9 SING N N 13 9RK C2 C3 DOUB Y N 14 9RK C5 C4 DOUB Y N 15 9RK N12 C11 SING N N 16 9RK C9 C8 SING N N 17 9RK C4 C3 SING Y N 18 9RK C4 O7 SING N N 19 9RK O7 C8 SING N N 20 9RK C8 C11 SING N N 21 9RK C1 H1 SING N N 22 9RK C2 H2 SING N N 23 9RK C3 H3 SING N N 24 9RK C6 H4 SING N N 25 9RK C8 H5 SING N N 26 9RK C11 H6 SING N N 27 9RK C11 H7 SING N N 28 9RK C16 H8 SING N N 29 9RK C9 H9 SING N N 30 9RK C9 H10 SING N N 31 9RK N12 H11 SING N N 32 9RK C17 H12 SING N N 33 9RK C18 H13 SING N N 34 # 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 9RK InChI InChI 1.03 "InChI=1S/C14H13NO4/c16-14(13-6-3-7-17-13)15-8-10-9-18-11-4-1-2-5-12(11)19-10/h1-7,10H,8-9H2,(H,15,16)/t10-/m1/s1" 9RK InChIKey InChI 1.03 IRQMQVKHNLGEFH-SNVBAGLBSA-N 9RK SMILES_CANONICAL CACTVS 3.385 "O=C(NC[C@@H]1COc2ccccc2O1)c3occc3" 9RK SMILES CACTVS 3.385 "O=C(NC[CH]1COc2ccccc2O1)c3occc3" 9RK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)OC[C@H](O2)CNC(=O)c3ccco3" 9RK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)OCC(O2)CNC(=O)c3ccco3" # 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 9RK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9RK "Create component" 2017-07-03 EBI 9RK "Initial release" 2018-08-22 RCSB #