data_47T # _chem_comp.id 47T _chem_comp.name "(2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide" _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 47T _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 4Y5E _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 47T C4 C1 C 0 1 N N N 2.986 8.512 13.725 -1.160 -0.169 -0.076 C4 47T 1 47T C5 C2 C 0 1 N N N 3.373 7.460 14.750 -1.992 -1.439 0.111 C5 47T 2 47T C6 C3 C 0 1 N N N 3.608 8.071 16.127 -3.389 -1.224 -0.474 C6 47T 3 47T C7 C4 C 0 1 N N N 1.842 8.174 11.573 1.220 0.347 0.024 C7 47T 4 47T C8 C5 C 0 1 N N R 1.936 7.574 10.178 2.596 0.135 0.600 C8 47T 5 47T C9 C6 C 0 1 N N N 0.611 7.590 9.452 3.092 -1.284 0.262 C9 47T 6 47T C10 C7 C 0 1 N N N 0.832 8.573 8.313 4.405 -1.050 -0.524 C10 47T 7 47T C11 C8 C 0 1 N N N 2.175 9.194 8.591 4.793 0.386 -0.089 C11 47T 8 47T O O1 O 0 1 N N N 0.868 8.855 11.889 1.049 1.168 -0.852 O 47T 9 47T O1 O2 O 0 1 N N N 2.909 8.259 9.377 3.521 1.066 0.012 O1 47T 10 47T N N1 N 0 1 N N N 2.858 7.916 12.399 0.179 -0.375 0.483 N 47T 11 47T C3 C9 C 0 1 N N N 4.007 9.635 13.698 -1.840 0.997 0.644 C3 47T 12 47T C2 C10 C 0 1 N N N 4.243 10.223 15.086 -3.237 1.212 0.060 C2 47T 13 47T C1 C11 C 0 1 N N N 4.661 9.162 16.086 -4.069 -0.058 0.247 C1 47T 14 47T C C12 C 0 1 N N N 4.927 9.748 17.468 -5.467 0.157 -0.338 C 47T 15 47T H1 H1 H 0 1 N N N 2.016 8.938 14.020 -1.078 0.059 -1.139 H1 47T 16 47T H2 H2 H 0 1 N N N 2.563 6.719 14.823 -1.507 -2.270 -0.403 H2 47T 17 47T H3 H3 H 0 1 N N N 4.297 6.963 14.419 -2.073 -1.667 1.173 H3 47T 18 47T H4 H4 H 0 1 N N N 2.664 8.501 16.492 -3.307 -0.996 -1.537 H4 47T 19 47T H5 H5 H 0 1 N N N 3.941 7.280 16.815 -3.982 -2.129 -0.341 H5 47T 20 47T H6 H6 H 0 1 N N N 2.245 6.524 10.288 2.571 0.272 1.681 H6 47T 21 47T H7 H7 H 0 1 N N N -0.195 7.935 10.116 3.290 -1.846 1.175 H7 47T 22 47T H8 H8 H 0 1 N N N 0.365 6.590 9.064 2.362 -1.806 -0.356 H8 47T 23 47T H9 H9 H 0 1 N N N 0.045 9.341 8.307 5.171 -1.767 -0.227 H9 47T 24 47T H10 H10 H 0 1 N N N 0.841 8.049 7.346 4.227 -1.096 -1.599 H10 47T 25 47T H11 H11 H 0 1 N N N 2.703 9.391 7.647 5.295 0.371 0.878 H11 47T 26 47T H12 H12 H 0 1 N N N 2.049 10.136 9.144 5.422 0.859 -0.843 H12 47T 27 47T H13 H13 H 0 1 N N N 3.568 7.282 12.094 0.315 -1.031 1.184 H13 47T 28 47T H14 H14 H 0 1 N N N 4.959 9.241 13.312 -1.921 0.769 1.707 H14 47T 29 47T H15 H15 H 0 1 N N N 3.643 10.431 13.032 -1.247 1.902 0.511 H15 47T 30 47T H16 H16 H 0 1 N N N 5.036 10.982 15.020 -3.722 2.043 0.573 H16 47T 31 47T H17 H17 H 0 1 N N N 3.313 10.694 15.436 -3.155 1.440 -1.003 H17 47T 32 47T H18 H18 H 0 1 N N N 5.598 8.712 15.727 -4.151 -0.286 1.309 H18 47T 33 47T H19 H19 H 0 1 N N N 5.226 8.944 18.156 -5.385 0.385 -1.401 H19 47T 34 47T H20 H20 H 0 1 N N N 5.734 10.492 17.401 -6.060 -0.748 -0.205 H20 47T 35 47T H21 H21 H 0 1 N N N 4.013 10.231 17.843 -5.951 0.988 0.175 H21 47T 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 47T C10 C11 SING N N 1 47T C10 C9 SING N N 2 47T C11 O1 SING N N 3 47T O1 C8 SING N N 4 47T C9 C8 SING N N 5 47T C8 C7 SING N N 6 47T C7 O DOUB N N 7 47T C7 N SING N N 8 47T N C4 SING N N 9 47T C3 C4 SING N N 10 47T C3 C2 SING N N 11 47T C4 C5 SING N N 12 47T C5 C6 SING N N 13 47T C2 C1 SING N N 14 47T C1 C6 SING N N 15 47T C1 C SING N N 16 47T C4 H1 SING N N 17 47T C5 H2 SING N N 18 47T C5 H3 SING N N 19 47T C6 H4 SING N N 20 47T C6 H5 SING N N 21 47T C8 H6 SING N N 22 47T C9 H7 SING N N 23 47T C9 H8 SING N N 24 47T C10 H9 SING N N 25 47T C10 H10 SING N N 26 47T C11 H11 SING N N 27 47T C11 H12 SING N N 28 47T N H13 SING N N 29 47T C3 H14 SING N N 30 47T C3 H15 SING N N 31 47T C2 H16 SING N N 32 47T C2 H17 SING N N 33 47T C1 H18 SING N N 34 47T C H19 SING N N 35 47T C H20 SING N N 36 47T C 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 47T SMILES ACDLabs 12.01 "O=C(NC1CCC(C)CC1)C2OCCC2" 47T InChI InChI 1.03 "InChI=1S/C12H21NO2/c1-9-4-6-10(7-5-9)13-12(14)11-3-2-8-15-11/h9-11H,2-8H2,1H3,(H,13,14)/t9-,10-,11-/m1/s1" 47T InChIKey InChI 1.03 CVLLQLWAZQCIEJ-GMTAPVOTSA-N 47T SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CC[C@@H](CC1)NC(=O)[C@H]2CCCO2" 47T SMILES CACTVS 3.385 "C[CH]1CC[CH](CC1)NC(=O)[CH]2CCCO2" 47T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1CCC(CC1)NC(=O)[C@H]2CCCO2" 47T SMILES "OpenEye OEToolkits" 1.9.2 "CC1CCC(CC1)NC(=O)C2CCCO2" # 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 47T "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide" 47T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-N-(4-methylcyclohexyl)oxolane-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 47T "Create component" 2015-02-11 EBI 47T "Initial release" 2016-03-02 RCSB #