data_RYG # _chem_comp.id RYG _chem_comp.name "~{N}-[(3~{R})-2-oxidanylideneazepan-3-yl]furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-02 _chem_comp.pdbx_modified_date 2020-06-26 _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 222.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RYG _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 5R53 _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 RYG N1 N1 N 0 1 N N N 8.782 22.961 1.199 -0.254 0.516 -0.166 N1 RYG 1 RYG C4 C1 C 0 1 Y N N 4.331 21.947 0.590 -4.457 0.738 -0.691 C4 RYG 2 RYG C5 C2 C 0 1 N N N 7.601 22.799 1.795 -1.179 -0.198 0.506 C5 RYG 3 RYG C6 C3 C 0 1 N N R 9.953 23.469 1.919 1.169 0.329 0.127 C6 RYG 4 RYG C7 C4 C 0 1 N N N 9.653 24.828 2.567 1.942 1.596 -0.249 C7 RYG 5 RYG C8 C5 C 0 1 N N N 10.780 25.859 2.597 3.228 1.699 0.551 C8 RYG 6 RYG C10 C6 C 0 1 N N N 12.649 24.123 2.834 3.743 -0.755 0.649 C10 RYG 7 RYG C1 C7 C 0 1 Y N N 4.981 22.070 -0.628 -4.819 -0.181 0.232 C1 RYG 8 RYG C11 C8 C 0 1 N N N 11.140 23.475 0.959 1.711 -0.824 -0.691 C11 RYG 9 RYG C2 C9 C 0 1 Y N N 6.359 22.304 -0.401 -3.639 -0.667 0.816 C2 RYG 10 RYG C3 C10 C 0 1 Y N N 6.486 22.454 1.030 -2.604 -0.012 0.213 C3 RYG 11 RYG C9 C11 C 0 1 N N N 12.047 25.429 3.308 4.245 0.624 0.216 C9 RYG 12 RYG N2 N2 N 0 1 N N N 12.338 23.804 1.444 2.922 -1.319 -0.434 N2 RYG 13 RYG O1 O1 O 0 1 Y N N 5.236 22.216 1.596 -3.121 0.837 -0.699 O1 RYG 14 RYG O2 O2 O 0 1 N N N 7.458 22.989 3.003 -0.832 -0.998 1.356 O2 RYG 15 RYG O3 O3 O 0 1 N N N 10.968 23.173 -0.222 1.040 -1.299 -1.583 O3 RYG 16 RYG H1 H1 H 0 1 N N N 8.872 22.729 0.231 -0.530 1.150 -0.845 H1 RYG 17 RYG H2 H2 H 0 1 N N N 3.292 21.685 0.728 -5.133 1.298 -1.321 H2 RYG 18 RYG H3 H3 H 0 1 N N N 10.189 22.765 2.730 1.301 0.122 1.189 H3 RYG 19 RYG H4 H4 H 0 1 N N N 8.811 25.276 2.019 2.182 1.568 -1.312 H4 RYG 20 RYG H5 H5 H 0 1 N N N 9.353 24.638 3.608 1.321 2.469 -0.045 H5 RYG 21 RYG H6 H6 H 0 1 N N N 11.043 26.103 1.557 3.678 2.674 0.363 H6 RYG 22 RYG H7 H7 H 0 1 N N N 10.400 26.760 3.100 2.984 1.630 1.611 H7 RYG 23 RYG H8 H8 H 0 1 N N N 12.265 23.312 3.471 4.594 -1.410 0.842 H8 RYG 24 RYG H9 H9 H 0 1 N N N 13.742 24.186 2.940 3.143 -0.659 1.554 H9 RYG 25 RYG H10 H10 H 0 1 N N N 4.511 21.999 -1.598 -5.827 -0.484 0.474 H10 RYG 26 RYG H11 H11 H 0 1 N N N 7.146 22.359 -1.139 -3.565 -1.414 1.592 H11 RYG 27 RYG H12 H12 H 0 1 N N N 12.799 26.219 3.168 4.422 0.619 -0.859 H12 RYG 28 RYG H13 H13 H 0 1 N N N 11.817 25.327 4.379 5.181 0.843 0.732 H13 RYG 29 RYG H14 H14 H 0 1 N N N 13.096 23.835 0.793 3.264 -2.056 -0.965 H14 RYG 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 RYG C1 C2 SING Y N 1 RYG C1 C4 DOUB Y N 2 RYG C2 C3 DOUB Y N 3 RYG O3 C11 DOUB N N 4 RYG C4 O1 SING Y N 5 RYG C11 N2 SING N N 6 RYG C11 C6 SING N N 7 RYG C3 O1 SING Y N 8 RYG C3 C5 SING N N 9 RYG N1 C5 SING N N 10 RYG N1 C6 SING N N 11 RYG N2 C10 SING N N 12 RYG C5 O2 DOUB N N 13 RYG C6 C7 SING N N 14 RYG C7 C8 SING N N 15 RYG C8 C9 SING N N 16 RYG C10 C9 SING N N 17 RYG N1 H1 SING N N 18 RYG C4 H2 SING N N 19 RYG C6 H3 SING N N 20 RYG C7 H4 SING N N 21 RYG C7 H5 SING N N 22 RYG C8 H6 SING N N 23 RYG C8 H7 SING N N 24 RYG C10 H8 SING N N 25 RYG C10 H9 SING N N 26 RYG C1 H10 SING N N 27 RYG C2 H11 SING N N 28 RYG C9 H12 SING N N 29 RYG C9 H13 SING N N 30 RYG N2 H14 SING N N 31 # # 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 RYG InChI InChI 1.03 "InChI=1S/C11H14N2O3/c14-10-8(4-1-2-6-12-10)13-11(15)9-5-3-7-16-9/h3,5,7-8H,1-2,4,6H2,(H,12,14)(H,13,15)/t8-/m1/s1" RYG InChIKey InChI 1.03 KMCPPIBDTMYPRI-MRVPVSSYSA-N RYG SMILES_CANONICAL CACTVS 3.385 "O=C1NCCCC[C@H]1NC(=O)c2occc2" RYG SMILES CACTVS 3.385 "O=C1NCCCC[CH]1NC(=O)c2occc2" RYG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)C(=O)N[C@@H]2CCCCNC2=O" RYG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)C(=O)NC2CCCCNC2=O" # _pdbx_chem_comp_identifier.comp_id RYG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[(3~{R})-2-oxidanylideneazepan-3-yl]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 RYG "Create component" 2020-03-02 RCSB RYG "Initial release" 2020-07-01 RCSB ##