data_47R # _chem_comp.id 47R _chem_comp.name "(1Z)-N,N-diethylethanimidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N2" _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 114.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47R _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 4Y4Z _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 47R C4 C1 C 0 1 N N N -23.472 0.296 61.059 -0.306 1.059 -0.039 C4 47R 1 47R C5 C2 C 0 1 N N N -24.367 -0.856 61.355 -1.610 1.440 0.614 C5 47R 2 47R N1 N1 N 0 1 N N N -23.935 1.409 61.446 0.417 1.964 -0.615 N1 47R 3 47R N N2 N 0 1 N N N -22.296 0.051 60.451 0.116 -0.244 -0.018 N 47R 4 47R C2 C3 C 0 1 N N N -21.876 -1.317 60.106 1.439 -0.594 -0.542 C2 47R 5 47R C3 C4 C 0 1 N N N -21.940 -1.581 58.623 2.472 -0.509 0.583 C3 47R 6 47R C1 C5 C 0 1 N N N -21.364 1.131 60.081 -0.755 -1.287 0.530 C1 47R 7 47R C C6 C 0 1 N N N -20.611 1.670 61.267 -1.720 -1.767 -0.556 C 47R 8 47R H1 H1 H 0 1 N N N -25.281 -0.494 61.849 -2.427 1.291 -0.092 H1 47R 9 47R H2 H2 H 0 1 N N N -24.634 -1.363 60.416 -1.771 0.816 1.493 H2 47R 10 47R H3 H3 H 0 1 N N N -23.847 -1.563 62.019 -1.574 2.487 0.913 H3 47R 11 47R H4 H4 H 0 1 N N N -24.828 1.311 61.885 0.119 2.887 -0.627 H4 47R 12 47R H5 H5 H 0 1 N N N -22.537 -2.030 60.621 1.415 -1.609 -0.938 H5 47R 13 47R H6 H6 H 0 1 N N N -20.841 -1.465 60.447 1.709 0.100 -1.337 H6 47R 14 47R H7 H7 H 0 1 N N N -21.617 -2.613 58.419 2.495 0.507 0.979 H7 47R 15 47R H8 H8 H 0 1 N N N -22.973 -1.444 58.270 2.201 -1.203 1.379 H8 47R 16 47R H9 H9 H 0 1 N N N -21.277 -0.879 58.097 3.456 -0.769 0.193 H9 47R 17 47R H10 H10 H 0 1 N N N -20.640 0.739 59.352 -0.147 -2.125 0.872 H10 47R 18 47R H11 H11 H 0 1 N N N -21.937 1.951 59.624 -1.322 -0.884 1.368 H11 47R 19 47R H12 H12 H 0 1 N N N -19.932 2.470 60.938 -2.327 -0.929 -0.898 H12 47R 20 47R H13 H13 H 0 1 N N N -21.324 2.073 62.001 -1.152 -2.171 -1.394 H13 47R 21 47R H14 H14 H 0 1 N N N -20.027 0.861 61.729 -2.368 -2.543 -0.149 H14 47R 22 # 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 47R C3 C2 SING N N 1 47R C1 N SING N N 2 47R C1 C SING N N 3 47R C2 N SING N N 4 47R N C4 SING N N 5 47R C4 C5 SING N N 6 47R C4 N1 DOUB N N 7 47R C5 H1 SING N N 8 47R C5 H2 SING N N 9 47R C5 H3 SING N N 10 47R N1 H4 SING N N 11 47R C2 H5 SING N N 12 47R C2 H6 SING N N 13 47R C3 H7 SING N N 14 47R C3 H8 SING N N 15 47R C3 H9 SING N N 16 47R C1 H10 SING N N 17 47R C1 H11 SING N N 18 47R C H12 SING N N 19 47R C H13 SING N N 20 47R C H14 SING N N 21 # 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 47R SMILES ACDLabs 12.01 "[N@H]=C(N(CC)CC)C" 47R InChI InChI 1.03 "InChI=1S/C6H14N2/c1-4-8(5-2)6(3)7/h7H,4-5H2,1-3H3/b7-6-" 47R InChIKey InChI 1.03 RXSIKRLQGANXCL-SREVYHEPSA-N 47R SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C(C)=N" 47R SMILES CACTVS 3.385 "CCN(CC)C(C)=N" 47R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(/C)\N(CC)CC" 47R SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)C(=N)C" # 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 47R "SYSTEMATIC NAME" ACDLabs 12.01 "(1Z)-N,N-diethylethanimidamide" 47R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 N,N-diethylethanimidamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 47R "Create component" 2015-02-11 EBI 47R "Initial release" 2016-03-02 RCSB #