data_NZ7 # _chem_comp.id NZ7 _chem_comp.name "(5R)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 214.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZ7 _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 5QRZ _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 NZ7 N1 N1 N 0 1 N N N 27.951 6.026 21.854 -2.444 -0.198 -0.012 N1 NZ7 1 NZ7 C4 C1 C 0 1 N N N 30.379 7.651 22.263 -0.442 1.561 0.881 C4 NZ7 2 NZ7 C5 C2 C 0 1 N N N 30.280 9.013 21.620 0.183 2.704 0.072 C5 NZ7 3 NZ7 C6 C3 C 0 1 N N N 31.536 8.015 19.854 1.779 1.246 -0.971 C6 NZ7 4 NZ7 C7 C4 C 0 1 N N R 31.081 6.586 20.124 1.201 0.031 -0.254 C7 NZ7 5 NZ7 C8 C5 C 0 1 N N N 30.466 5.947 18.850 1.251 -1.213 -1.168 C8 NZ7 6 NZ7 C10 C6 C 0 1 N N N 32.285 5.676 20.428 2.081 -0.374 0.938 C10 NZ7 7 NZ7 C1 C7 C 0 1 N N N 27.416 7.380 21.677 -2.777 1.228 -0.055 C1 NZ7 8 NZ7 C2 C8 C 0 1 N N N 27.034 5.103 22.534 -3.511 -1.197 0.084 C2 NZ7 9 NZ7 C3 C9 C 0 1 N N N 29.145 5.642 21.423 -1.156 -0.592 -0.065 C3 NZ7 10 NZ7 C9 C10 C 0 1 N N N 31.224 4.656 18.688 1.349 -2.346 -0.114 C9 NZ7 11 NZ7 N2 N2 N 0 1 N N N 30.135 6.582 21.275 -0.170 0.295 0.176 N2 NZ7 12 NZ7 O1 O1 O 0 1 N N N 29.383 4.438 21.229 -0.884 -1.747 -0.330 O1 NZ7 13 NZ7 O2 O2 O 0 1 N N N 30.524 8.963 20.218 1.561 2.414 -0.174 O2 NZ7 14 NZ7 O3 O3 O 0 1 N N N 32.504 4.915 19.240 2.156 -1.807 0.946 O3 NZ7 15 NZ7 H1 H1 H 0 1 N N N 29.631 7.577 23.066 0.000 1.529 1.876 H1 NZ7 16 NZ7 H2 H2 H 0 1 N N N 31.386 7.526 22.688 -1.518 1.713 0.961 H2 NZ7 17 NZ7 H3 H3 H 0 1 N N N 31.021 9.680 22.085 -0.342 2.807 -0.877 H3 NZ7 18 NZ7 H4 H4 H 0 1 N N N 29.269 9.413 21.790 0.102 3.634 0.636 H4 NZ7 19 NZ7 H5 H5 H 0 1 N N N 32.444 8.218 20.440 2.849 1.104 -1.124 H5 NZ7 20 NZ7 H6 H6 H 0 1 N N N 31.759 8.123 18.782 1.286 1.367 -1.936 H6 NZ7 21 NZ7 H7 H7 H 0 1 N N N 30.612 6.599 17.976 0.340 -1.303 -1.759 H7 NZ7 22 NZ7 H8 H8 H 0 1 N N N 29.392 5.755 18.988 2.132 -1.194 -1.810 H8 NZ7 23 NZ7 H9 H9 H 0 1 N N N 32.059 5.010 21.274 3.079 0.048 0.822 H9 NZ7 24 NZ7 H10 H10 H 0 1 N N N 33.173 6.281 20.665 1.633 -0.019 1.866 H10 NZ7 25 NZ7 H11 H11 H 0 1 N N N 26.412 7.439 22.122 -2.916 1.600 0.960 H11 NZ7 26 NZ7 H12 H12 H 0 1 N N N 28.080 8.104 22.172 -1.965 1.776 -0.535 H12 NZ7 27 NZ7 H13 H13 H 0 1 N N N 27.355 7.613 20.604 -3.696 1.369 -0.623 H13 NZ7 28 NZ7 H14 H14 H 0 1 N N N 26.109 5.635 22.801 -4.478 -0.694 0.111 H14 NZ7 29 NZ7 H15 H15 H 0 1 N N N 26.794 4.264 21.864 -3.470 -1.858 -0.782 H15 NZ7 30 NZ7 H16 H16 H 0 1 N N N 27.512 4.718 23.447 -3.381 -1.782 0.994 H16 NZ7 31 NZ7 H17 H17 H 0 1 N N N 30.724 3.842 19.234 0.358 -2.603 0.258 H17 NZ7 32 NZ7 H18 H18 H 0 1 N N N 31.308 4.387 17.625 1.831 -3.224 -0.547 H18 NZ7 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 NZ7 C9 C8 SING N N 1 NZ7 C9 O3 SING N N 2 NZ7 C8 C7 SING N N 3 NZ7 O3 C10 SING N N 4 NZ7 C6 C7 SING N N 5 NZ7 C6 O2 SING N N 6 NZ7 C7 C10 SING N N 7 NZ7 C7 N2 SING N N 8 NZ7 O2 C5 SING N N 9 NZ7 O1 C3 DOUB N N 10 NZ7 N2 C3 SING N N 11 NZ7 N2 C4 SING N N 12 NZ7 C3 N1 SING N N 13 NZ7 C5 C4 SING N N 14 NZ7 C1 N1 SING N N 15 NZ7 N1 C2 SING N N 16 NZ7 C4 H1 SING N N 17 NZ7 C4 H2 SING N N 18 NZ7 C5 H3 SING N N 19 NZ7 C5 H4 SING N N 20 NZ7 C6 H5 SING N N 21 NZ7 C6 H6 SING N N 22 NZ7 C8 H7 SING N N 23 NZ7 C8 H8 SING N N 24 NZ7 C10 H9 SING N N 25 NZ7 C10 H10 SING N N 26 NZ7 C1 H11 SING N N 27 NZ7 C1 H12 SING N N 28 NZ7 C1 H13 SING N N 29 NZ7 C2 H14 SING N N 30 NZ7 C2 H15 SING N N 31 NZ7 C2 H16 SING N N 32 NZ7 C9 H17 SING N N 33 NZ7 C9 H18 SING N N 34 # # 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 NZ7 SMILES ACDLabs 12.01 "N(C)(C)C(N2CCOCC21COCC1)=O" NZ7 InChI InChI 1.03 "InChI=1S/C10H18N2O3/c1-11(2)9(13)12-4-6-15-8-10(12)3-5-14-7-10/h3-8H2,1-2H3/t10-/m1/s1" NZ7 InChIKey InChI 1.03 RZCFMNWZMOAPRJ-SNVBAGLBSA-N NZ7 SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)N1CCOC[C@]12CCOC2" NZ7 SMILES CACTVS 3.385 "CN(C)C(=O)N1CCOC[C]12CCOC2" NZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C(=O)N1CCOC[C@]12CCOC2" NZ7 SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)C(=O)N1CCOCC12CCOC2" # # 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 NZ7 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide" NZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-~{N},~{N}-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-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 NZ7 "Create component" 2019-05-29 RCSB NZ7 "Initial release" 2019-07-10 RCSB ##