data_RBG # _chem_comp.id RBG _chem_comp.name "(2R)-N-tert-butylpiperidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 184.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RBG _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 5RC5 _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 RBG C4 C1 C 0 1 N N N 22.406 -0.173 60.391 0.334 0.292 0.006 C4 RBG 1 RBG C5 C2 C 0 1 N N R 23.857 0.281 60.511 -1.089 0.003 -0.399 C5 RBG 2 RBG C6 C3 C 0 1 N N N 24.743 -0.250 59.393 -1.617 -1.185 0.408 C6 RBG 3 RBG N1 N1 N 0 1 N N N 23.882 1.774 60.470 -1.922 1.183 -0.136 N1 RBG 4 RBG C7 C4 C 0 1 N N N 26.163 0.296 59.522 -3.069 -1.463 0.008 C7 RBG 5 RBG C8 C5 C 0 1 N N N 26.180 1.815 59.564 -3.905 -0.203 0.245 C8 RBG 6 RBG C9 C6 C 0 1 N N N 25.255 2.344 60.634 -3.311 0.957 -0.556 C9 RBG 7 RBG O O1 O 0 1 N N N 21.507 0.419 60.988 0.572 1.194 0.780 O RBG 8 RBG N N2 N 0 1 N N N 22.205 -1.240 59.603 1.340 -0.455 -0.489 N RBG 9 RBG C1 C7 C 0 1 N N N 22.002 -1.203 58.136 2.723 -0.174 -0.095 C1 RBG 10 RBG C3 C8 C 0 1 N N N 21.769 0.248 57.741 2.862 -0.324 1.421 C3 RBG 11 RBG C2 C9 C 0 1 N N N 20.795 -2.048 57.751 3.662 -1.160 -0.794 C2 RBG 12 RBG C C10 C 0 1 N N N 23.246 -1.753 57.450 3.089 1.255 -0.503 C RBG 13 RBG H1 H1 H 0 1 N N N 24.258 -0.062 61.476 -1.122 -0.236 -1.462 H1 RBG 14 RBG H2 H2 H 0 1 N N N 24.325 0.059 58.424 -1.008 -2.065 0.200 H2 RBG 15 RBG H3 H3 H 0 1 N N N 24.772 -1.348 59.447 -1.571 -0.952 1.471 H3 RBG 16 RBG H4 H4 H 0 1 N N N 23.516 2.074 59.589 -1.877 1.449 0.836 H4 RBG 17 RBG H6 H6 H 0 1 N N N 26.611 -0.091 60.449 -3.110 -1.734 -1.047 H6 RBG 18 RBG H7 H7 H 0 1 N N N 26.755 -0.043 58.659 -3.463 -2.281 0.611 H7 RBG 19 RBG H8 H8 H 0 1 N N N 27.204 2.156 59.775 -4.931 -0.380 -0.077 H8 RBG 20 RBG H9 H9 H 0 1 N N N 25.858 2.204 58.587 -3.895 0.046 1.307 H9 RBG 21 RBG H10 H10 H 0 1 N N N 25.647 2.063 61.623 -3.896 1.860 -0.378 H10 RBG 22 RBG H11 H11 H 0 1 N N N 25.203 3.440 60.558 -3.334 0.714 -1.619 H11 RBG 23 RBG H12 H12 H 0 1 N N N 22.191 -2.137 60.044 1.149 -1.179 -1.106 H12 RBG 24 RBG H13 H13 H 0 1 N N N 20.868 0.626 58.246 2.602 -1.341 1.711 H13 RBG 25 RBG H14 H14 H 0 1 N N N 22.638 0.853 58.040 3.891 -0.114 1.714 H14 RBG 26 RBG H15 H15 H 0 1 N N N 21.634 0.314 56.651 2.193 0.379 1.918 H15 RBG 27 RBG H16 H16 H 0 1 N N N 19.896 -1.651 58.246 3.563 -1.053 -1.874 H16 RBG 28 RBG H17 H17 H 0 1 N N N 20.657 -2.015 56.660 4.691 -0.951 -0.501 H17 RBG 29 RBG H18 H18 H 0 1 N N N 20.960 -3.088 58.069 3.402 -2.178 -0.503 H18 RBG 30 RBG H19 H19 H 0 1 N N N 23.397 -2.801 57.748 2.420 1.957 -0.005 H19 RBG 31 RBG H20 H20 H 0 1 N N N 23.118 -1.697 56.359 4.118 1.464 -0.210 H20 RBG 32 RBG H21 H21 H 0 1 N N N 24.122 -1.158 57.747 2.990 1.361 -1.583 H21 RBG 33 # # 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 RBG C C1 SING N N 1 RBG C3 C1 SING N N 2 RBG C2 C1 SING N N 3 RBG C1 N SING N N 4 RBG C6 C7 SING N N 5 RBG C6 C5 SING N N 6 RBG C7 C8 SING N N 7 RBG C8 C9 SING N N 8 RBG N C4 SING N N 9 RBG C4 C5 SING N N 10 RBG C4 O DOUB N N 11 RBG N1 C5 SING N N 12 RBG N1 C9 SING N N 13 RBG C5 H1 SING N N 14 RBG C6 H2 SING N N 15 RBG C6 H3 SING N N 16 RBG N1 H4 SING N N 17 RBG C7 H6 SING N N 18 RBG C7 H7 SING N N 19 RBG C8 H8 SING N N 20 RBG C8 H9 SING N N 21 RBG C9 H10 SING N N 22 RBG C9 H11 SING N N 23 RBG N H12 SING N N 24 RBG C3 H13 SING N N 25 RBG C3 H14 SING N N 26 RBG C3 H15 SING N N 27 RBG C2 H16 SING N N 28 RBG C2 H17 SING N N 29 RBG C2 H18 SING N N 30 RBG C H19 SING N N 31 RBG C H20 SING N N 32 RBG C H21 SING N N 33 # # 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 RBG SMILES ACDLabs 12.01 "C(C1CCCCN1)(=O)NC(C)(C)C" RBG InChI InChI 1.03 "InChI=1S/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m1/s1" RBG InChIKey InChI 1.03 BZRGONFHSWNSQA-MRVPVSSYSA-N RBG SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)NC(=O)[C@H]1CCCCN1" RBG SMILES CACTVS 3.385 "CC(C)(C)NC(=O)[CH]1CCCCN1" RBG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)[C@H]1CCCCN1" RBG SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)C1CCCCN1" # # 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 RBG "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-tert-butylpiperidine-2-carboxamide" RBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-~{tert}-butylpiperidine-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 RBG "Create component" 2020-02-10 RCSB RBG "Modify model coordinates code" 2020-03-19 RCSB RBG "Initial release" 2020-06-03 RCSB ##