data_LZV # _chem_comp.id LZV _chem_comp.name "ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N2 O3" _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 252.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LZV _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 5QQA _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 LZV N1 N1 N 0 1 N N N -6.247 -32.883 -17.162 1.655 0.437 0.547 N1 LZV 1 LZV C4 C1 C 0 1 N N N -5.629 -31.714 -15.192 0.885 -1.673 0.140 C4 LZV 2 LZV C5 C2 C 0 1 N N N -7.527 -33.353 -17.830 2.569 1.447 -0.019 C5 LZV 3 LZV C6 C3 C 0 1 N N N -8.658 -32.653 -17.091 3.889 0.641 -0.125 C6 LZV 4 LZV C7 C4 C 0 1 N N N -8.054 -32.294 -15.777 3.387 -0.790 -0.209 C7 LZV 5 LZV C8 C5 C 0 1 N N N -5.542 -31.614 -17.638 0.268 0.637 0.127 C8 LZV 6 LZV C10 C6 C 0 1 N N N -5.412 -29.576 -18.906 -1.189 2.423 -0.648 C10 LZV 7 LZV N N2 N 0 1 N N N -6.646 -32.611 -15.810 2.082 -0.795 0.119 N LZV 8 LZV C C7 C 0 1 N N N -0.080 -30.535 -17.286 -5.072 -0.314 -0.778 C LZV 9 LZV O O1 O 0 1 N N N -2.323 -31.056 -16.624 -2.665 -0.583 -0.521 O LZV 10 LZV C1 C8 C 0 1 N N N -0.981 -31.612 -16.666 -3.951 -0.972 0.030 C1 LZV 11 LZV C11 C9 C 0 1 N N N -4.309 -30.533 -19.365 -1.240 2.422 0.900 C11 LZV 12 LZV C12 C10 C 0 1 N N N -4.768 -31.907 -18.921 -0.620 1.065 1.299 C12 LZV 13 LZV C2 C11 C 0 1 N N N -3.385 -31.910 -16.372 -1.571 -1.079 0.078 C2 LZV 14 LZV C3 C12 C 0 1 N N R -4.731 -31.232 -16.375 -0.201 -0.719 -0.439 C3 LZV 15 LZV C9 C13 C 0 1 N N N -6.388 -30.411 -18.069 0.163 1.727 -0.949 C9 LZV 16 LZV O1 O2 O 0 1 N N N -3.243 -33.108 -16.172 -1.684 -1.813 1.031 O1 LZV 17 LZV O2 O3 O 0 1 N N N -8.619 -31.837 -14.836 4.048 -1.759 -0.519 O2 LZV 18 LZV H1 H1 H 0 1 N N N -5.029 -32.264 -14.452 1.025 -2.543 -0.501 H1 LZV 19 LZV H2 H2 H 0 1 N N N -6.117 -30.857 -14.704 0.639 -1.975 1.158 H2 LZV 20 LZV H3 H3 H 0 1 N N N -7.531 -33.071 -18.893 2.231 1.774 -1.002 H3 LZV 21 LZV H4 H4 H 0 1 N N N -7.628 -34.445 -17.740 2.682 2.295 0.656 H4 LZV 22 LZV H5 H5 H 0 1 N N N -8.982 -31.752 -17.633 4.439 0.913 -1.026 H5 LZV 23 LZV H6 H6 H 0 1 N N N -9.516 -33.328 -16.957 4.503 0.784 0.764 H6 LZV 24 LZV H7 H7 H 0 1 N N N -4.984 -28.766 -18.296 -2.019 1.851 -1.062 H7 LZV 25 LZV H8 H8 H 0 1 N N N -5.929 -29.146 -19.776 -1.194 3.442 -1.036 H8 LZV 26 LZV H9 H9 H 0 1 N N N 0.953 -30.908 -17.341 -6.037 -0.606 -0.364 H9 LZV 27 LZV H10 H10 H 0 1 N N N -0.438 -30.296 -18.298 -4.968 0.770 -0.728 H10 LZV 28 LZV H11 H11 H 0 1 N N N -0.110 -29.629 -16.663 -5.009 -0.638 -1.817 H11 LZV 29 LZV H12 H12 H 0 1 N N N -0.966 -32.522 -17.284 -4.014 -0.648 1.069 H12 LZV 30 LZV H13 H13 H 0 1 N N N -0.638 -31.854 -15.649 -4.055 -2.056 -0.020 H13 LZV 31 LZV H14 H14 H 0 1 N N N -3.351 -30.274 -18.891 -0.649 3.244 1.302 H14 LZV 32 LZV H15 H15 H 0 1 N N N -4.198 -30.498 -20.459 -2.271 2.487 1.248 H15 LZV 33 LZV H16 H16 H 0 1 N N N -5.418 -32.370 -19.678 -1.406 0.327 1.462 H16 LZV 34 LZV H17 H17 H 0 1 N N N -3.909 -32.566 -18.723 -0.019 1.178 2.201 H17 LZV 35 LZV H18 H18 H 0 1 N N N -4.610 -30.140 -16.326 -0.183 -0.718 -1.529 H18 LZV 36 LZV H19 H19 H 0 1 N N N -6.742 -29.845 -17.195 0.986 2.435 -0.858 H19 LZV 37 LZV H20 H20 H 0 1 N N N -7.250 -30.731 -18.672 0.150 1.281 -1.944 H20 LZV 38 # # 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 LZV C11 C12 SING N N 1 LZV C11 C10 SING N N 2 LZV C12 C8 SING N N 3 LZV C10 C9 SING N N 4 LZV C9 C8 SING N N 5 LZV C5 N1 SING N N 6 LZV C5 C6 SING N N 7 LZV C8 N1 SING N N 8 LZV C8 C3 SING N N 9 LZV C C1 SING N N 10 LZV N1 N SING N N 11 LZV C6 C7 SING N N 12 LZV C1 O SING N N 13 LZV O C2 SING N N 14 LZV C3 C2 SING N N 15 LZV C3 C4 SING N N 16 LZV C2 O1 DOUB N N 17 LZV N C7 SING N N 18 LZV N C4 SING N N 19 LZV C7 O2 DOUB N N 20 LZV C4 H1 SING N N 21 LZV C4 H2 SING N N 22 LZV C5 H3 SING N N 23 LZV C5 H4 SING N N 24 LZV C6 H5 SING N N 25 LZV C6 H6 SING N N 26 LZV C10 H7 SING N N 27 LZV C10 H8 SING N N 28 LZV C H9 SING N N 29 LZV C H10 SING N N 30 LZV C H11 SING N N 31 LZV C1 H12 SING N N 32 LZV C1 H13 SING N N 33 LZV C11 H14 SING N N 34 LZV C11 H15 SING N N 35 LZV C12 H16 SING N N 36 LZV C12 H17 SING N N 37 LZV C3 H18 SING N N 38 LZV C9 H19 SING N N 39 LZV C9 H20 SING N N 40 # # 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 LZV InChI InChI 1.03 "InChI=1S/C13H20N2O3/c1-2-18-12(17)10-9-14-11(16)5-8-15(14)13(10)6-3-4-7-13/h10H,2-9H2,1H3/t10-/m0/s1" LZV InChIKey InChI 1.03 XBCGOHFXMUKNAT-JTQLQIEISA-N LZV SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)[C@@H]1CN2N(CCC2=O)C13CCCC3" LZV SMILES CACTVS 3.385 "CCOC(=O)[CH]1CN2N(CCC2=O)C13CCCC3" LZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)[C@@H]1CN2C(=O)CCN2C13CCCC3" LZV SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C1CN2C(=O)CCN2C13CCCC3" # _pdbx_chem_comp_identifier.comp_id LZV _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 "ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-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 LZV "Create component" 2019-03-15 RCSB LZV "Initial release" 2020-04-29 RCSB ##