data_7NX # _chem_comp.id 7NX _chem_comp.name "cyclohexylmethyl hydrogen carbonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-29 _chem_comp.pdbx_modified_date 2023-11-03 _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 158.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7NX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5MHL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 7NX C8 C1 C 0 1 N N N Y N Y 50.394 71.985 15.786 2.863 0.040 -0.010 C8 7NX 1 7NX O8 O1 O 0 1 N N N Y N Y 50.912 71.017 15.339 3.161 -0.988 0.565 O8 7NX 2 7NX O7 O2 O 0 1 N N N N N N 49.169 71.871 16.547 1.576 0.295 -0.306 O7 7NX 3 7NX OXT O3 O 0 1 N Y N Y N Y 51.016 73.346 15.592 3.819 0.926 -0.344 OXT 7NX 4 7NX H2 H2 H 0 1 N Y N Y N Y 51.819 73.259 15.091 4.729 0.699 -0.110 H2 7NX 5 7NX C7 C2 C 0 1 N N N N N N ? ? ? 0.598 -0.705 0.084 C7 7NX 6 7NX C1 C3 C 0 1 N N N N N N ? ? ? -0.799 -0.243 -0.334 C1 7NX 7 7NX C2 C4 C 0 1 N N N N N N ? ? ? -1.813 -1.349 -0.036 C2 7NX 8 7NX C3 C5 C 0 1 N N N N N N ? ? ? -3.210 -0.887 -0.453 C3 7NX 9 7NX C4 C8 C 0 1 N N N N N N ? ? ? -3.586 0.373 0.329 C4 7NX 10 7NX C5 C6 C 0 1 N N N N N N ? ? ? -2.572 1.480 0.031 C5 7NX 11 7NX C6 C7 C 0 1 N N N N N N ? ? ? -1.175 1.017 0.448 C6 7NX 12 7NX H1 H1 H 0 1 N N N N N N ? ? ? 0.830 -1.650 -0.406 H1 7NX 13 7NX H3 H3 H 0 1 N N N N N N ? ? ? 0.628 -0.840 1.165 H3 7NX 14 7NX H4 H4 H 0 1 N N N N N N ? ? ? -0.805 -0.023 -1.401 H4 7NX 15 7NX H5 H5 H 0 1 N N N N N N ? ? ? -1.545 -2.247 -0.593 H5 7NX 16 7NX H6 H6 H 0 1 N N N N N N ? ? ? -1.807 -1.569 1.032 H6 7NX 17 7NX H7 H7 H 0 1 N N N N N N ? ? ? -3.216 -0.667 -1.521 H7 7NX 18 7NX H8 H8 H 0 1 N N N N N N ? ? ? -3.932 -1.676 -0.241 H8 7NX 19 7NX H9 H9 H 0 1 N N N N N N ? ? ? -4.581 0.702 0.031 H9 7NX 20 7NX H10 H10 H 0 1 N N N N N N ? ? ? -3.580 0.153 1.396 H10 7NX 21 7NX H11 H11 H 0 1 N N N N N N ? ? ? -2.578 1.699 -1.037 H11 7NX 22 7NX H12 H12 H 0 1 N N N N N N ? ? ? -2.840 2.377 0.588 H12 7NX 23 7NX H13 H13 H 0 1 N N N N N N ? ? ? -1.169 0.798 1.516 H13 7NX 24 7NX H14 H14 H 0 1 N N N N N N ? ? ? -0.453 1.806 0.236 H14 7NX 25 # 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 7NX O8 C8 DOUB N N 1 7NX C8 O7 SING N N 2 7NX C8 OXT SING N N 3 7NX OXT H2 SING N N 4 7NX O7 C7 SING N N 5 7NX C7 C1 SING N N 6 7NX C1 C2 SING N N 7 7NX C2 C3 SING N N 8 7NX C3 C4 SING N N 9 7NX C4 C5 SING N N 10 7NX C5 C6 SING N N 11 7NX C6 C1 SING N N 12 7NX C7 H1 SING N N 13 7NX C7 H3 SING N N 14 7NX C1 H4 SING N N 15 7NX C2 H5 SING N N 16 7NX C2 H6 SING N N 17 7NX C3 H7 SING N N 18 7NX C3 H8 SING N N 19 7NX C4 H9 SING N N 20 7NX C4 H10 SING N N 21 7NX C5 H11 SING N N 22 7NX C5 H12 SING N N 23 7NX C6 H13 SING N N 24 7NX C6 H14 SING N N 25 # 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 7NX InChI InChI 1.03 "InChI=1S/C8H14O3/c9-8(10)11-6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)" 7NX InChIKey InChI 1.03 GPTIZNPODRMHFN-UHFFFAOYSA-N 7NX SMILES_CANONICAL CACTVS 3.385 "OC(=O)OCC1CCCCC1" 7NX SMILES CACTVS 3.385 "OC(=O)OCC1CCCCC1" 7NX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)COC(=O)O" 7NX SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)COC(=O)O" # _pdbx_chem_comp_identifier.comp_id 7NX _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 "cyclohexylmethyl hydrogen carbonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7NX "Create component" 2016-11-29 EBI 7NX "Initial release" 2017-12-20 RCSB 7NX "Modify backbone" 2023-11-03 PDBE #