data_GT7 # _chem_comp.id GT7 _chem_comp.name "2-cyano-~{N}-cyclohexyl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2019-04-05 _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 166.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GT7 _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 5QHZ _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 GT7 N1 N1 N 0 1 N N N 22.854 24.094 24.000 0.308 0.778 -0.388 N1 GT7 1 GT7 C4 C1 C 0 1 N N N 22.128 23.092 24.786 -0.947 0.248 0.152 C4 GT7 2 GT7 C5 C2 C 0 1 N N N 22.342 23.349 26.276 -2.014 1.344 0.132 C5 GT7 3 GT7 C6 C3 C 0 1 N N N 21.615 22.324 27.143 -3.324 0.790 0.696 C6 GT7 4 GT7 C7 C4 C 0 1 N N N 23.292 23.938 22.737 1.483 0.221 -0.035 C7 GT7 5 GT7 C8 C5 C 0 1 N N N 24.009 25.150 22.172 2.773 0.766 -0.591 C8 GT7 6 GT7 C1 C6 C 0 1 N N N 20.135 22.333 26.846 -3.789 -0.391 -0.159 C1 GT7 7 GT7 C2 C7 C 0 1 N N N 19.881 22.103 25.369 -2.721 -1.487 -0.138 C2 GT7 8 GT7 C3 C8 C 0 1 N N N 20.643 23.080 24.469 -1.411 -0.933 -0.702 C3 GT7 9 GT7 O1 O1 O 0 1 N N N 23.156 22.893 22.077 1.502 -0.720 0.730 O1 GT7 10 GT7 C9 C9 C 0 1 N N N 24.325 24.982 20.762 3.904 -0.010 -0.056 C9 GT7 11 GT7 N2 N2 N 0 1 N N N 24.506 24.864 19.629 4.777 -0.608 0.356 N2 GT7 12 GT7 H1 H1 H 0 1 N N N 23.040 24.972 24.442 0.292 1.528 -1.003 H1 GT7 13 GT7 H2 H2 H 0 1 N N N 22.535 22.097 24.552 -0.788 -0.085 1.178 H2 GT7 14 GT7 H3 H3 H 0 1 N N N 23.419 23.299 26.494 -1.683 2.185 0.740 H3 GT7 15 GT7 H4 H4 H 0 1 N N N 21.965 24.353 26.521 -2.173 1.678 -0.894 H4 GT7 16 GT7 H5 H5 H 0 1 N N N 22.020 21.322 26.935 -3.166 0.457 1.721 H5 GT7 17 GT7 H6 H6 H 0 1 N N N 21.773 22.570 28.203 -4.085 1.571 0.681 H6 GT7 18 GT7 H7 H7 H 0 1 N N N 24.944 25.303 22.731 2.761 0.689 -1.678 H7 GT7 19 GT7 H8 H8 H 0 1 N N N 23.363 26.033 22.289 2.880 1.811 -0.301 H8 GT7 20 GT7 H9 H9 H 0 1 N N N 19.715 23.307 27.137 -4.722 -0.785 0.243 H9 GT7 21 GT7 H10 H10 H 0 1 N N N 19.646 21.535 27.425 -3.947 -0.057 -1.184 H10 GT7 22 GT7 H11 H11 H 0 1 N N N 18.804 22.218 25.177 -2.563 -1.820 0.887 H11 GT7 23 GT7 H12 H12 H 0 1 N N N 20.192 21.079 25.116 -3.052 -2.328 -0.747 H12 GT7 24 GT7 H13 H13 H 0 1 N N N 20.238 24.092 24.618 -1.570 -0.599 -1.728 H13 GT7 25 GT7 H14 H14 H 0 1 N N N 20.505 22.780 23.420 -0.650 -1.713 -0.688 H14 GT7 26 # # 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 GT7 N2 C9 TRIP N N 1 GT7 C9 C8 SING N N 2 GT7 O1 C7 DOUB N N 3 GT7 C8 C7 SING N N 4 GT7 C7 N1 SING N N 5 GT7 N1 C4 SING N N 6 GT7 C3 C4 SING N N 7 GT7 C3 C2 SING N N 8 GT7 C4 C5 SING N N 9 GT7 C2 C1 SING N N 10 GT7 C5 C6 SING N N 11 GT7 C1 C6 SING N N 12 GT7 N1 H1 SING N N 13 GT7 C4 H2 SING N N 14 GT7 C5 H3 SING N N 15 GT7 C5 H4 SING N N 16 GT7 C6 H5 SING N N 17 GT7 C6 H6 SING N N 18 GT7 C8 H7 SING N N 19 GT7 C8 H8 SING N N 20 GT7 C1 H9 SING N N 21 GT7 C1 H10 SING N N 22 GT7 C2 H11 SING N N 23 GT7 C2 H12 SING N N 24 GT7 C3 H13 SING N N 25 GT7 C3 H14 SING N N 26 # # 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 GT7 InChI InChI 1.03 "InChI=1S/C9H14N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-6H2,(H,11,12)" GT7 InChIKey InChI 1.03 RURWLUVLDBYUEN-UHFFFAOYSA-N GT7 SMILES_CANONICAL CACTVS 3.385 "O=C(CC#N)NC1CCCCC1" GT7 SMILES CACTVS 3.385 "O=C(CC#N)NC1CCCCC1" GT7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)NC(=O)CC#N" GT7 SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)NC(=O)CC#N" # _pdbx_chem_comp_identifier.comp_id GT7 _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 "2-cyano-~{N}-cyclohexyl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GT7 "Create component" 2018-06-01 RCSB GT7 "Initial release" 2019-04-10 RCSB ##