data_K1V # _chem_comp.id K1V _chem_comp.name "(3R)-1-acetylpiperidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N2 O2" _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 170.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1V _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 5QJR _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 K1V N1 N1 N 0 1 N N N -17.722 -14.231 -1.770 2.751 1.744 0.235 N1 K1V 1 K1V C4 C1 C 0 1 N N N -19.031 -15.464 -3.873 1.083 -1.612 0.125 C4 K1V 2 K1V C5 C2 C 0 1 N N R -17.964 -14.381 -4.185 1.112 -0.104 0.380 C5 K1V 3 K1V C6 C3 C 0 1 N N N -16.730 -15.038 -4.780 0.087 0.584 -0.527 C6 K1V 4 K1V C7 C4 C 0 1 N N N -17.457 -13.679 -2.959 2.489 0.431 0.080 C7 K1V 5 K1V N N2 N 0 1 N N N -17.095 -15.672 -6.033 -1.226 -0.038 -0.314 N K1V 6 K1V C C5 C 0 1 N N N -16.866 -15.933 -8.538 -3.641 0.061 0.211 C K1V 7 K1V O O1 O 0 1 N N N -16.091 -14.036 -7.285 -2.188 1.917 0.101 O K1V 8 K1V C1 C6 C 0 1 N N N -16.655 -15.139 -7.262 -2.301 0.714 -0.004 C1 K1V 9 K1V C2 C7 C 0 1 N N N -18.156 -16.742 -5.875 -1.347 -1.497 -0.446 C2 K1V 10 K1V C3 C8 C 0 1 N N N -19.428 -16.201 -5.173 -0.306 -2.161 0.461 C3 K1V 11 K1V O1 O2 O 0 1 N N N -16.812 -12.636 -3.008 3.361 -0.321 -0.301 O1 K1V 12 K1V H1 H1 H 0 1 N N N -17.395 -13.794 -0.932 2.053 2.345 0.540 H1 K1V 13 K1V H2 H2 H 0 1 N N N -18.247 -15.081 -1.719 3.638 2.087 0.046 H2 K1V 14 K1V H3 H3 H 0 1 N N N -19.921 -14.985 -3.439 1.306 -1.807 -0.924 H3 K1V 15 K1V H4 H4 H 0 1 N N N -18.617 -16.188 -3.155 1.828 -2.101 0.752 H4 K1V 16 K1V H5 H5 H 0 1 N N N -18.379 -13.651 -4.896 0.865 0.094 1.423 H5 K1V 17 K1V H6 H6 H 0 1 N N N -16.341 -15.795 -4.082 0.034 1.645 -0.280 H6 K1V 18 K1V H7 H7 H 0 1 N N N -15.958 -14.276 -4.962 0.385 0.467 -1.569 H7 K1V 19 K1V H8 H8 H 0 1 N N N -16.453 -15.374 -9.391 -4.383 0.823 0.451 H8 K1V 20 K1V H9 H9 H 0 1 N N N -16.355 -16.904 -8.454 -3.940 -0.463 -0.697 H9 K1V 21 K1V H10 H10 H 0 1 N N N -17.942 -16.097 -8.694 -3.571 -0.650 1.034 H10 K1V 22 K1V H11 H11 H 0 1 N N N -18.433 -17.117 -6.871 -2.346 -1.810 -0.145 H11 K1V 23 K1V H12 H12 H 0 1 N N N -17.743 -17.566 -5.275 -1.167 -1.786 -1.482 H12 K1V 24 K1V H13 H13 H 0 1 N N N -19.948 -15.503 -5.845 -0.319 -3.239 0.301 H13 K1V 25 K1V H14 H14 H 0 1 N N N -20.096 -17.040 -4.928 -0.540 -1.944 1.503 H14 K1V 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 K1V C C1 SING N N 1 K1V O C1 DOUB N N 2 K1V C1 N SING N N 3 K1V N C2 SING N N 4 K1V N C6 SING N N 5 K1V C2 C3 SING N N 6 K1V C3 C4 SING N N 7 K1V C6 C5 SING N N 8 K1V C5 C4 SING N N 9 K1V C5 C7 SING N N 10 K1V O1 C7 DOUB N N 11 K1V C7 N1 SING N N 12 K1V N1 H1 SING N N 13 K1V N1 H2 SING N N 14 K1V C4 H3 SING N N 15 K1V C4 H4 SING N N 16 K1V C5 H5 SING N N 17 K1V C6 H6 SING N N 18 K1V C6 H7 SING N N 19 K1V C H8 SING N N 20 K1V C H9 SING N N 21 K1V C H10 SING N N 22 K1V C2 H11 SING N N 23 K1V C2 H12 SING N N 24 K1V C3 H13 SING N N 25 K1V 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 K1V SMILES ACDLabs 12.01 "NC(C1CCCN(C1)C(C)=O)=O" K1V InChI InChI 1.03 "InChI=1S/C8H14N2O2/c1-6(11)10-4-2-3-7(5-10)8(9)12/h7H,2-5H2,1H3,(H2,9,12)/t7-/m1/s1" K1V InChIKey InChI 1.03 MIFWTSLDLPGOCM-SSDOTTSWSA-N K1V SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC[C@H](C1)C(N)=O" K1V SMILES CACTVS 3.385 "CC(=O)N1CCC[CH](C1)C(N)=O" K1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC[C@H](C1)C(=O)N" K1V SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCCC(C1)C(=O)N" # 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 K1V "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-1-acetylpiperidine-3-carboxamide" K1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-1-ethanoylpiperidine-3-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 K1V "Create component" 2018-10-25 RCSB K1V "Initial release" 2018-12-19 RCSB #