data_LX4 # _chem_comp.id LX4 _chem_comp.name 4-cyclopentylcarbonylpiperazin-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 196.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LX4 _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 5QQ1 _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 LX4 N1 N1 N 0 1 N N N -9.252 -32.216 -14.907 3.254 -0.101 0.380 N1 LX4 1 LX4 C4 C1 C 0 1 N N N -6.569 -30.784 -18.901 -2.888 0.658 0.813 C4 LX4 2 LX4 C5 C2 C 0 1 N N N -5.619 -31.758 -16.927 -0.525 0.935 0.012 C5 LX4 3 LX4 C6 C3 C 0 1 N N N -7.801 -33.124 -16.606 1.750 1.465 -0.773 C6 LX4 4 LX4 C7 C4 C 0 1 N N N -9.111 -32.394 -16.342 2.924 1.306 0.195 C7 LX4 5 LX4 C8 C5 C 0 1 N N N -8.171 -31.988 -14.085 2.414 -1.112 0.150 C8 LX4 6 LX4 N N2 N 0 1 N N N -6.684 -32.271 -16.108 0.696 0.511 -0.371 N LX4 7 LX4 C C6 C 0 1 N N N -5.622 -29.575 -18.955 -3.962 -0.437 0.597 C LX4 8 LX4 O O1 O 0 1 N N N -4.681 -31.153 -16.400 -0.776 2.121 0.032 O LX4 9 LX4 C1 C7 C 0 1 N N N -4.193 -30.106 -19.117 -3.495 -1.179 -0.673 C1 LX4 10 LX4 C2 C8 C 0 1 N N N -4.293 -31.620 -19.017 -1.979 -0.942 -0.788 C2 LX4 11 LX4 C3 C9 C 0 1 N N N -5.675 -31.907 -18.418 -1.577 -0.065 0.416 C3 LX4 12 LX4 C9 C10 C 0 1 N N N -6.763 -31.942 -14.685 1.035 -0.919 -0.419 C9 LX4 13 LX4 O1 O2 O 0 1 N N N -8.317 -31.804 -12.858 2.780 -2.238 0.412 O1 LX4 14 LX4 H1 H1 H 0 1 N N N -10.165 -32.261 -14.502 4.147 -0.318 0.688 H1 LX4 15 LX4 H2 H2 H 0 1 N N N -7.394 -30.607 -18.196 -3.071 1.513 0.161 H2 LX4 16 LX4 H3 H3 H 0 1 N N N -6.979 -31.008 -19.897 -2.856 0.971 1.857 H3 LX4 17 LX4 H4 H4 H 0 1 N N N -7.798 -34.088 -16.076 1.363 2.483 -0.716 H4 LX4 18 LX4 H5 H5 H 0 1 N N N -7.683 -33.299 -17.686 2.080 1.253 -1.790 H5 LX4 19 LX4 H6 H6 H 0 1 N N N -9.097 -31.413 -16.839 2.657 1.741 1.158 H6 LX4 20 LX4 H7 H7 H 0 1 N N N -9.952 -32.988 -16.728 3.793 1.828 -0.205 H7 LX4 21 LX4 H8 H8 H 0 1 N N N -5.702 -28.995 -18.024 -3.990 -1.117 1.448 H8 LX4 22 LX4 H9 H9 H 0 1 N N N -5.882 -28.934 -19.810 -4.941 0.015 0.438 H9 LX4 23 LX4 H10 H10 H 0 1 N N N -3.546 -29.712 -18.319 -3.701 -2.245 -0.579 H10 LX4 24 LX4 H11 H11 H 0 1 N N N -3.786 -29.814 -20.096 -4.003 -0.775 -1.549 H11 LX4 25 LX4 H12 H12 H 0 1 N N N -4.205 -32.077 -20.014 -1.449 -1.894 -0.750 H12 LX4 26 LX4 H13 H13 H 0 1 N N N -3.502 -32.014 -18.362 -1.751 -0.424 -1.719 H13 LX4 27 LX4 H14 H14 H 0 1 N N N -6.053 -32.894 -18.723 -1.220 -0.686 1.238 H14 LX4 28 LX4 H15 H15 H 0 1 N N N -6.134 -32.657 -14.134 1.009 -1.266 -1.452 H15 LX4 29 LX4 H16 H16 H 0 1 N N N -6.367 -30.925 -14.548 0.318 -1.485 0.176 H16 LX4 30 # # 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 LX4 C1 C2 SING N N 1 LX4 C1 C SING N N 2 LX4 C2 C3 SING N N 3 LX4 C C4 SING N N 4 LX4 C4 C3 SING N N 5 LX4 C3 C5 SING N N 6 LX4 C5 O DOUB N N 7 LX4 C5 N SING N N 8 LX4 C6 C7 SING N N 9 LX4 C6 N SING N N 10 LX4 C7 N1 SING N N 11 LX4 N C9 SING N N 12 LX4 N1 C8 SING N N 13 LX4 C9 C8 SING N N 14 LX4 C8 O1 DOUB N N 15 LX4 N1 H1 SING N N 16 LX4 C4 H2 SING N N 17 LX4 C4 H3 SING N N 18 LX4 C6 H4 SING N N 19 LX4 C6 H5 SING N N 20 LX4 C7 H6 SING N N 21 LX4 C7 H7 SING N N 22 LX4 C H8 SING N N 23 LX4 C H9 SING N N 24 LX4 C1 H10 SING N N 25 LX4 C1 H11 SING N N 26 LX4 C2 H12 SING N N 27 LX4 C2 H13 SING N N 28 LX4 C3 H14 SING N N 29 LX4 C9 H15 SING N N 30 LX4 C9 H16 SING N N 31 # # 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 LX4 InChI InChI 1.03 "InChI=1S/C10H16N2O2/c13-9-7-12(6-5-11-9)10(14)8-3-1-2-4-8/h8H,1-7H2,(H,11,13)" LX4 InChIKey InChI 1.03 UOBXMAPJTCMNSY-UHFFFAOYSA-N LX4 SMILES_CANONICAL CACTVS 3.385 "O=C1CN(CCN1)C(=O)C2CCCC2" LX4 SMILES CACTVS 3.385 "O=C1CN(CCN1)C(=O)C2CCCC2" LX4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(C1)C(=O)N2CCNC(=O)C2" LX4 SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(C1)C(=O)N2CCNC(=O)C2" # _pdbx_chem_comp_identifier.comp_id LX4 _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 4-cyclopentylcarbonylpiperazin-2-one # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LX4 "Create component" 2019-03-15 RCSB LX4 "Initial release" 2020-04-29 RCSB ##