data_NUG # _chem_comp.id NUG _chem_comp.name "1-[(2,5-dihydrothiophen-3-yl)methyl]piperidin-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-02 _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 199.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NUG _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 5QQY _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 NUG N1 N1 N 0 1 N N N 11.991 -34.786 19.426 0.773 0.758 0.002 N1 NUG 1 NUG C4 C1 C 0 1 N N N 13.450 -34.764 19.536 -0.380 1.538 0.473 C4 NUG 2 NUG C5 C2 C 0 1 N N N 14.203 -34.542 18.250 -1.639 0.731 0.292 C5 NUG 3 NUG C6 C3 C 0 1 N N N 14.558 -35.524 17.276 -2.124 0.023 1.254 C6 NUG 4 NUG C7 C4 C 0 1 N N N 15.093 -34.988 16.157 -3.394 -0.754 0.979 C7 NUG 5 NUG C8 C5 C 0 1 N N N 14.692 -33.305 17.852 -2.386 0.725 -1.025 C8 NUG 6 NUG C10 C6 C 0 1 N N N 9.884 -35.083 20.673 3.123 0.789 -0.690 C10 NUG 7 NUG C1 C7 C 0 1 N N N 9.299 -33.847 20.019 3.386 -0.463 0.151 C1 NUG 8 NUG C2 C8 C 0 1 N N N 9.978 -33.595 18.688 2.099 -1.288 0.240 C2 NUG 9 NUG C3 C9 C 0 1 N N N 11.483 -33.546 18.839 0.987 -0.426 0.843 C3 NUG 10 NUG C9 C10 C 0 1 N N N 11.396 -35.010 20.746 1.981 1.591 -0.060 C9 NUG 11 NUG O1 O1 O 0 1 N N N 7.907 -34.013 19.828 4.413 -1.243 -0.462 O1 NUG 12 NUG S1 S1 S 0 1 N N N 15.671 -33.447 16.475 -3.476 -0.748 -0.858 S1 NUG 13 NUG H2 H2 H 0 1 N N N 13.771 -35.730 19.952 -0.250 1.777 1.528 H2 NUG 14 NUG H3 H3 H 0 1 N N N 13.724 -33.956 20.231 -0.454 2.461 -0.102 H3 NUG 15 NUG H5 H5 H 0 1 N N N 14.414 -36.585 17.419 -1.643 -0.013 2.220 H5 NUG 16 NUG H7 H7 H 0 1 N N N 14.321 -34.933 15.375 -3.311 -1.772 1.359 H7 NUG 17 NUG H8 H8 H 0 1 N N N 15.922 -35.623 15.810 -4.260 -0.250 1.407 H8 NUG 18 NUG H9 H9 H 0 1 N N N 15.286 -32.873 18.671 -2.977 1.635 -1.139 H9 NUG 19 NUG H10 H10 H 0 1 N N N 13.845 -32.641 17.623 -1.697 0.606 -1.861 H10 NUG 20 NUG H11 H11 H 0 1 N N N 9.481 -35.173 21.693 4.024 1.402 -0.721 H11 NUG 21 NUG H12 H12 H 0 1 N N N 9.597 -35.968 20.086 2.846 0.497 -1.703 H12 NUG 22 NUG H13 H13 H 0 1 N N N 9.486 -32.984 20.675 3.700 -0.169 1.153 H13 NUG 23 NUG H14 H14 H 0 1 N N N 9.627 -32.634 18.283 1.806 -1.614 -0.758 H14 NUG 24 NUG H15 H15 H 0 1 N N N 9.714 -34.405 17.992 2.268 -2.159 0.873 H15 NUG 25 NUG H16 H16 H 0 1 N N N 11.940 -33.403 17.848 1.275 -0.112 1.846 H16 NUG 26 NUG H17 H17 H 0 1 N N N 11.752 -32.702 19.492 0.065 -1.006 0.895 H17 NUG 27 NUG H18 H18 H 0 1 N N N 11.780 -35.957 21.154 1.782 2.476 -0.665 H18 NUG 28 NUG H19 H19 H 0 1 N N N 11.681 -34.182 21.411 2.264 1.896 0.947 H19 NUG 29 NUG H20 H20 H 0 1 N N N 7.488 -34.170 20.666 4.632 -2.053 0.018 H20 NUG 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 NUG C7 S1 SING N N 1 NUG C7 C6 SING N N 2 NUG S1 C8 SING N N 3 NUG C6 C5 DOUB N N 4 NUG C8 C5 SING N N 5 NUG C5 C4 SING N N 6 NUG C2 C3 SING N N 7 NUG C2 C1 SING N N 8 NUG C3 N1 SING N N 9 NUG N1 C4 SING N N 10 NUG N1 C9 SING N N 11 NUG O1 C1 SING N N 12 NUG C1 C10 SING N N 13 NUG C10 C9 SING N N 14 NUG C4 H2 SING N N 15 NUG C4 H3 SING N N 16 NUG C6 H5 SING N N 17 NUG C7 H7 SING N N 18 NUG C7 H8 SING N N 19 NUG C8 H9 SING N N 20 NUG C8 H10 SING N N 21 NUG C10 H11 SING N N 22 NUG C10 H12 SING N N 23 NUG C1 H13 SING N N 24 NUG C2 H14 SING N N 25 NUG C2 H15 SING N N 26 NUG C3 H16 SING N N 27 NUG C3 H17 SING N N 28 NUG C9 H18 SING N N 29 NUG C9 H19 SING N N 30 NUG O1 H20 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 NUG SMILES ACDLabs 12.01 "N2(CC1=CCSC1)CCC(CC2)O" NUG InChI InChI 1.03 "InChI=1S/C10H17NOS/c12-10-1-4-11(5-2-10)7-9-3-6-13-8-9/h3,10,12H,1-2,4-8H2" NUG InChIKey InChI 1.03 PFVAURGZHWBFTG-UHFFFAOYSA-N NUG SMILES_CANONICAL CACTVS 3.385 "OC1CCN(CC1)CC2=CCSC2" NUG SMILES CACTVS 3.385 "OC1CCN(CC1)CC2=CCSC2" NUG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CN(CCC1O)CC2=CCSC2" NUG SMILES "OpenEye OEToolkits" 2.0.6 "C1CN(CCC1O)CC2=CCSC2" # # 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 NUG "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2,5-dihydrothiophen-3-yl)methyl]piperidin-4-ol" NUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2,5-dihydrothiophen-3-ylmethyl)piperidin-4-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NUG "Create component" 2019-05-28 RCSB NUG "Other modification" 2019-07-01 RCSB NUG "Initial release" 2019-08-07 RCSB ##