data_47L # _chem_comp.id 47L _chem_comp.name "N-[(2R)-tetrahydrofuran-2-ylmethyl]cyclohexanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 211.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47L _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 4Y58 _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 47L C4 C1 C 0 1 N N N -1.784 1.891 11.055 5.145 -0.314 -0.012 C4 47L 1 47L C5 C2 C 0 1 N N N -0.389 1.909 10.458 4.233 -1.544 0.168 C5 47L 2 47L C6 C3 C 0 1 N N N 0.910 7.446 8.723 -2.078 0.223 -0.411 C6 47L 3 47L C7 C4 C 0 1 N N N 0.576 8.928 8.533 -2.130 -1.157 0.248 C7 47L 4 47L C8 C5 C 0 1 N N N 1.816 9.738 8.166 -3.432 -1.859 -0.142 C8 47L 5 47L C9 C6 C 0 1 N N N 2.904 9.583 9.208 -4.624 -1.023 0.330 C9 47L 6 47L C10 C7 C 0 1 N N N 3.243 8.119 9.414 -4.571 0.357 -0.329 C10 47L 7 47L C11 C8 C 0 1 N N N 2.004 7.311 9.785 -3.269 1.059 0.061 C11 47L 8 47L O O1 O 0 1 N N N -0.974 6.923 10.114 -0.831 1.972 0.566 O 47L 9 47L C C9 C 0 1 N N N -0.317 6.654 9.111 -0.795 0.915 -0.026 C 47L 10 47L N N1 N 0 1 N N N -0.619 5.635 8.306 0.391 0.359 -0.341 N 47L 11 47L C1 C10 C 0 1 N N N -1.674 4.685 8.616 1.638 1.031 0.032 C1 47L 12 47L C2 C11 C 0 1 N N R -1.426 3.940 9.911 2.829 0.195 -0.439 C2 47L 13 47L O1 O2 O 0 1 N N N -0.250 3.146 9.748 2.882 -1.063 0.268 O1 47L 14 47L C3 C12 C 0 1 N N N -2.522 2.943 10.248 4.166 0.884 -0.056 C3 47L 15 47L H1 H1 H 0 1 N N N -1.760 2.158 12.122 5.827 -0.219 0.833 H1 47L 16 47L H2 H2 H 0 1 N N N -2.251 0.902 10.935 5.703 -0.387 -0.945 H2 47L 17 47L H3 H3 H 0 1 N N N -0.263 1.062 9.768 4.329 -2.205 -0.693 H3 47L 18 47L H4 H4 H 0 1 N N N 0.364 1.846 11.257 4.507 -2.078 1.078 H4 47L 19 47L H5 H5 H 0 1 N N N 1.298 7.052 7.772 -2.119 0.110 -1.494 H5 47L 20 47L H6 H6 H 0 1 N N N 0.156 9.323 9.470 -1.281 -1.752 -0.088 H6 47L 21 47L H7 H7 H 0 1 N N N -0.167 9.027 7.728 -2.089 -1.044 1.332 H7 47L 22 47L H8 H8 H 0 1 N N N 2.198 9.389 7.195 -3.474 -1.972 -1.225 H8 47L 23 47L H9 H9 H 0 1 N N N 1.541 10.800 8.091 -3.470 -2.842 0.327 H9 47L 24 47L H10 H10 H 0 1 N N N 3.804 10.119 8.873 -5.551 -1.523 0.052 H10 47L 25 47L H11 H11 H 0 1 N N N 2.556 10.011 10.160 -4.582 -0.910 1.413 H11 47L 26 47L H12 H12 H 0 1 N N N 3.669 7.715 8.484 -4.613 0.244 -1.413 H12 47L 27 47L H13 H13 H 0 1 N N N 3.983 8.033 10.223 -5.420 0.952 0.007 H13 47L 28 47L H14 H14 H 0 1 N N N 1.615 7.674 10.748 -3.228 1.172 1.144 H14 47L 29 47L H15 H15 H 0 1 N N N 2.283 6.251 9.879 -3.232 2.042 -0.408 H15 47L 30 47L H16 H16 H 0 1 N N N -0.101 5.520 7.458 0.419 -0.487 -0.815 H16 47L 31 47L H17 H17 H 0 1 N N N -2.625 5.231 8.700 1.675 2.014 -0.437 H17 47L 32 47L H18 H18 H 0 1 N N N -1.742 3.954 7.797 1.679 1.144 1.116 H18 47L 33 47L H19 H19 H 0 1 N N N -1.308 4.657 10.737 2.778 0.028 -1.515 H19 47L 34 47L H20 H20 H 0 1 N N N -3.317 3.415 10.845 4.092 1.361 0.921 H20 47L 35 47L H21 H21 H 0 1 N N N -2.957 2.509 9.336 4.464 1.605 -0.818 H21 47L 36 # 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 47L C8 C7 SING N N 1 47L C8 C9 SING N N 2 47L N C1 SING N N 3 47L N C SING N N 4 47L C7 C6 SING N N 5 47L C1 C2 SING N N 6 47L C6 C SING N N 7 47L C6 C11 SING N N 8 47L C O DOUB N N 9 47L C9 C10 SING N N 10 47L C10 C11 SING N N 11 47L O1 C2 SING N N 12 47L O1 C5 SING N N 13 47L C2 C3 SING N N 14 47L C3 C4 SING N N 15 47L C5 C4 SING N N 16 47L C4 H1 SING N N 17 47L C4 H2 SING N N 18 47L C5 H3 SING N N 19 47L C5 H4 SING N N 20 47L C6 H5 SING N N 21 47L C7 H6 SING N N 22 47L C7 H7 SING N N 23 47L C8 H8 SING N N 24 47L C8 H9 SING N N 25 47L C9 H10 SING N N 26 47L C9 H11 SING N N 27 47L C10 H12 SING N N 28 47L C10 H13 SING N N 29 47L C11 H14 SING N N 30 47L C11 H15 SING N N 31 47L N H16 SING N N 32 47L C1 H17 SING N N 33 47L C1 H18 SING N N 34 47L C2 H19 SING N N 35 47L C3 H20 SING N N 36 47L C3 H21 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 47L SMILES ACDLabs 12.01 "O=C(NCC1OCCC1)C2CCCCC2" 47L InChI InChI 1.03 "InChI=1S/C12H21NO2/c14-12(10-5-2-1-3-6-10)13-9-11-7-4-8-15-11/h10-11H,1-9H2,(H,13,14)/t11-/m1/s1" 47L InChIKey InChI 1.03 VZZZJFZRZIRFPP-LLVKDONJSA-N 47L SMILES_CANONICAL CACTVS 3.385 "O=C(NC[C@H]1CCCO1)C2CCCCC2" 47L SMILES CACTVS 3.385 "O=C(NC[CH]1CCCO1)C2CCCCC2" 47L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)C(=O)NC[C@H]2CCCO2" 47L SMILES "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)C(=O)NCC2CCCO2" # 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 47L "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2R)-tetrahydrofuran-2-ylmethyl]cyclohexanecarboxamide" 47L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[[(2R)-oxolan-2-yl]methyl]cyclohexanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 47L "Create component" 2015-02-11 EBI 47L "Initial release" 2016-03-02 RCSB #