data_K0V # _chem_comp.id K0V _chem_comp.name "methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 242.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0V _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 5QJG _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 K0V N1 N1 N 0 1 N N N -22.725 33.372 -56.538 -2.501 -0.606 0.168 N1 K0V 1 K0V C4 C1 C 0 1 N N N -21.466 29.864 -55.562 0.119 -0.780 1.063 C4 K0V 2 K0V C5 C2 C 0 1 N N N -21.135 31.072 -57.738 0.317 1.712 0.679 C5 K0V 3 K0V C6 C3 C 0 1 N N N -21.794 29.894 -58.466 1.645 1.480 -0.047 C6 K0V 4 K0V C7 C4 C 0 1 N N N -22.442 32.233 -55.749 -1.743 0.508 0.131 C7 K0V 5 K0V C8 C5 C 0 1 N N N -23.277 34.646 -55.973 -3.905 -0.551 -0.248 C8 K0V 6 K0V C10 C6 C 0 1 N N N -24.628 34.363 -55.259 -3.987 -0.096 -1.707 C10 K0V 7 K0V N N2 N 0 1 N N N -21.560 31.165 -56.304 -0.483 0.481 0.607 N K0V 8 K0V C C7 C 0 1 N N N -22.746 25.083 -58.361 5.706 -1.140 -0.503 C K0V 9 K0V O O1 O 0 1 N N N -22.311 26.296 -57.740 4.446 -0.999 0.204 O K0V 10 K0V C1 C8 C 0 1 N N N -21.990 27.380 -58.499 3.661 0.031 -0.149 C1 K0V 11 K0V C11 C9 C 0 1 N N N -23.523 35.705 -57.066 -4.533 -1.939 -0.111 C11 K0V 12 K0V C2 C10 C 0 1 N N N -21.536 28.599 -57.690 2.338 0.242 0.541 C2 K0V 13 K0V C3 C11 C 0 1 N N N -22.142 28.689 -56.286 1.449 -0.987 0.332 C3 K0V 14 K0V C9 C12 C 0 1 N N N -22.193 35.193 -55.013 -4.661 0.441 0.638 C9 K0V 15 K0V O1 O2 O 0 1 N N N -22.054 27.317 -59.720 4.016 0.790 -1.020 O1 K0V 16 K0V O2 O3 O 0 1 N N N -22.891 32.099 -54.601 -2.197 1.537 -0.331 O2 K0V 17 K0V H1 H1 H 0 1 N N N -22.548 33.325 -57.521 -2.117 -1.445 0.467 H1 K0V 18 K0V H2 H2 H 0 1 N N N -20.403 29.620 -55.422 0.295 -0.733 2.137 H2 K0V 19 K0V H3 H3 H 0 1 N N N -21.946 29.989 -54.580 -0.554 -1.607 0.839 H3 K0V 20 K0V H4 H4 H 0 1 N N N -20.043 30.945 -57.776 0.509 1.962 1.722 H4 K0V 21 K0V H5 H5 H 0 1 N N N -21.413 32.005 -58.250 -0.226 2.528 0.202 H5 K0V 22 K0V H6 H6 H 0 1 N N N -22.878 30.068 -58.537 1.457 1.320 -1.109 H6 K0V 23 K0V H7 H7 H 0 1 N N N -21.370 29.805 -59.477 2.287 2.352 0.081 H7 K0V 24 K0V H8 H8 H 0 1 N N N -24.477 33.608 -54.473 -3.448 -0.803 -2.338 H8 K0V 25 K0V H9 H9 H 0 1 N N N -25.006 35.292 -54.807 -5.031 -0.055 -2.016 H9 K0V 26 K0V H10 H10 H 0 1 N N N -25.358 33.988 -55.991 -3.540 0.893 -1.805 H10 K0V 27 K0V H11 H11 H 0 1 N N N -22.956 24.330 -57.588 6.311 -0.246 -0.350 H11 K0V 28 K0V H12 H12 H 0 1 N N N -23.659 25.276 -58.943 6.241 -2.010 -0.122 H12 K0V 29 K0V H13 H13 H 0 1 N N N -21.957 24.710 -59.031 5.513 -1.270 -1.568 H13 K0V 30 K0V H14 H14 H 0 1 N N N -23.927 36.620 -56.607 -4.474 -2.263 0.928 H14 K0V 31 K0V H15 H15 H 0 1 N N N -22.574 35.937 -57.572 -5.577 -1.898 -0.420 H15 K0V 32 K0V H16 H16 H 0 1 N N N -24.244 35.314 -57.799 -3.994 -2.646 -0.742 H16 K0V 33 K0V H17 H17 H 0 1 N N N -20.447 28.512 -57.564 2.504 0.391 1.608 H17 K0V 34 K0V H18 H18 H 0 1 N N N -23.226 28.865 -56.356 1.949 -1.870 0.731 H18 K0V 35 K0V H19 H19 H 0 1 N N N -21.957 27.754 -55.737 1.262 -1.124 -0.733 H19 K0V 36 K0V H20 H20 H 0 1 N N N -21.998 34.455 -54.221 -4.214 1.430 0.540 H20 K0V 37 K0V H21 H21 H 0 1 N N N -21.267 35.381 -55.575 -5.706 0.482 0.329 H21 K0V 38 K0V H22 H22 H 0 1 N N N -22.544 36.132 -54.560 -4.603 0.117 1.678 H22 K0V 39 # 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 K0V O1 C1 DOUB N N 1 K0V C1 O SING N N 2 K0V C1 C2 SING N N 3 K0V C6 C5 SING N N 4 K0V C6 C2 SING N N 5 K0V C O SING N N 6 K0V C5 N SING N N 7 K0V C2 C3 SING N N 8 K0V C11 C8 SING N N 9 K0V N1 C8 SING N N 10 K0V N1 C7 SING N N 11 K0V N C7 SING N N 12 K0V N C4 SING N N 13 K0V C3 C4 SING N N 14 K0V C8 C10 SING N N 15 K0V C8 C9 SING N N 16 K0V C7 O2 DOUB N N 17 K0V N1 H1 SING N N 18 K0V C4 H2 SING N N 19 K0V C4 H3 SING N N 20 K0V C5 H4 SING N N 21 K0V C5 H5 SING N N 22 K0V C6 H6 SING N N 23 K0V C6 H7 SING N N 24 K0V C10 H8 SING N N 25 K0V C10 H9 SING N N 26 K0V C10 H10 SING N N 27 K0V C H11 SING N N 28 K0V C H12 SING N N 29 K0V C H13 SING N N 30 K0V C11 H14 SING N N 31 K0V C11 H15 SING N N 32 K0V C11 H16 SING N N 33 K0V C2 H17 SING N N 34 K0V C3 H18 SING N N 35 K0V C3 H19 SING N N 36 K0V C9 H20 SING N N 37 K0V C9 H21 SING N N 38 K0V C9 H22 SING N N 39 # 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 K0V SMILES ACDLabs 12.01 "N(C(C)(C)C)C(=O)N1CCC(CC1)C(OC)=O" K0V InChI InChI 1.03 "InChI=1S/C12H22N2O3/c1-12(2,3)13-11(16)14-7-5-9(6-8-14)10(15)17-4/h9H,5-8H2,1-4H3,(H,13,16)" K0V InChIKey InChI 1.03 YNDIZCMKDPECRX-UHFFFAOYSA-N K0V SMILES_CANONICAL CACTVS 3.385 "COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C" K0V SMILES CACTVS 3.385 "COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C" K0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC" K0V SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC" # 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 K0V "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate" K0V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 1-(~{tert}-butylcarbamoyl)piperidine-4-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K0V "Create component" 2018-10-25 RCSB K0V "Initial release" 2018-12-19 RCSB #