data_8NW # _chem_comp.id 8NW _chem_comp.name "5-[(3~{S})-1,2-dithiolan-3-yl]-~{N}-(3-oxidanylpropyl)pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H21 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-14 _chem_comp.pdbx_modified_date 2017-10-27 _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 263.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NW _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 5N5K _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.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 8NW C1 C1 C 0 1 N N N -17.334 -6.465 16.990 -2.270 1.035 -0.025 C1 8NW 1 8NW C2 C2 C 0 1 N N S -18.387 -6.189 15.956 -3.595 0.498 0.518 C2 8NW 2 8NW N1 N1 N 0 1 N N N -12.100 -5.446 18.594 3.822 -0.232 0.263 N1 8NW 3 8NW O1 O1 O 0 1 N N N -13.982 -4.117 18.838 2.673 1.347 -0.791 O1 8NW 4 8NW S1 S1 S 0 1 N N N -19.700 -7.393 15.676 -3.957 -1.147 -0.207 S1 8NW 5 8NW S2 S2 S 0 1 N N N -18.599 -8.715 14.555 -6.014 -0.942 -0.312 S2 8NW 6 8NW O3 O2 O 0 1 N N N -13.150 -7.723 22.349 8.644 -0.850 0.204 O3 8NW 7 8NW C5 C3 C 0 1 N N N -17.084 -7.682 14.372 -6.116 0.750 0.389 C5 8NW 8 8NW C6 C4 C 0 1 N N N -17.641 -6.295 14.586 -4.758 1.413 0.085 C6 8NW 9 8NW C7 C5 C 0 1 N N N -16.128 -5.501 16.879 -1.118 0.172 0.495 C7 8NW 10 8NW C8 C6 C 0 1 N N N -14.781 -6.105 16.553 0.207 0.709 -0.049 C8 8NW 11 8NW C9 C7 C 0 1 N N N -13.779 -4.940 16.697 1.359 -0.154 0.470 C9 8NW 12 8NW C10 C8 C 0 1 N N N -13.343 -4.799 18.135 2.664 0.375 -0.065 C10 8NW 13 8NW C13 C9 C 0 1 N N N -11.932 -5.425 19.907 5.092 0.282 -0.258 C13 8NW 14 8NW C14 C10 C 0 1 N N N -13.118 -6.327 20.308 6.243 -0.581 0.262 C14 8NW 15 8NW C15 C11 C 0 1 N N N -12.683 -7.626 20.974 7.569 -0.044 -0.282 C15 8NW 16 8NW H1 H1 H 0 1 N N N -17.783 -6.355 17.988 -2.284 1.004 -1.115 H1 8NW 17 8NW H2 H2 H 0 1 N N N -16.974 -7.496 16.861 -2.131 2.064 0.307 H2 8NW 18 8NW H3 H3 H 0 1 N N N -18.847 -5.198 16.085 -3.556 0.430 1.606 H3 8NW 19 8NW H4 H4 H 0 1 N N N -11.442 -5.864 17.968 3.816 -1.009 0.843 H4 8NW 20 8NW H5 H5 H 0 1 N N N -12.858 -8.545 22.726 9.517 -0.567 -0.102 H5 8NW 21 8NW H6 H6 H 0 1 N N N -16.331 -7.935 15.133 -6.922 1.308 -0.088 H6 8NW 22 8NW H7 H7 H 0 1 N N N -16.643 -7.788 13.370 -6.277 0.702 1.466 H7 8NW 23 8NW H8 H8 H 0 1 N N N -16.814 -5.570 14.571 -4.692 2.359 0.621 H8 8NW 24 8NW H9 H9 H 0 1 N N N -18.347 -6.063 13.775 -4.683 1.602 -0.986 H9 8NW 25 8NW H10 H10 H 0 1 N N N -16.032 -4.981 17.844 -1.104 0.204 1.584 H10 8NW 26 8NW H11 H11 H 0 1 N N N -16.361 -4.770 16.090 -1.257 -0.857 0.163 H11 8NW 27 8NW H12 H12 H 0 1 N N N -14.772 -6.499 15.526 0.193 0.678 -1.139 H12 8NW 28 8NW H13 H13 H 0 1 N N N -14.538 -6.914 17.258 0.346 1.738 0.283 H13 8NW 29 8NW H14 H14 H 0 1 N N N -12.898 -5.139 16.069 1.373 -0.122 1.560 H14 8NW 30 8NW H15 H15 H 0 1 N N N -14.259 -4.006 16.370 1.220 -1.183 0.139 H15 8NW 31 8NW H16 H16 H 0 1 N N N -10.965 -5.855 20.207 5.077 0.251 -1.347 H16 8NW 32 8NW H17 H17 H 0 1 N N N -12.026 -4.410 20.320 5.230 1.311 0.074 H17 8NW 33 8NW H18 H18 H 0 1 N N N -13.759 -5.772 21.009 6.258 -0.549 1.351 H18 8NW 34 8NW H19 H19 H 0 1 N N N -13.692 -6.573 19.403 6.104 -1.610 -0.070 H19 8NW 35 8NW H20 H20 H 0 1 N N N -13.091 -8.472 20.401 7.707 0.985 0.050 H20 8NW 36 8NW H21 H21 H 0 1 N N N -11.584 -7.676 20.969 7.554 -0.075 -1.371 H21 8NW 37 # 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 8NW C5 S2 SING N N 1 8NW C5 C6 SING N N 2 8NW S2 S1 SING N N 3 8NW C6 C2 SING N N 4 8NW S1 C2 SING N N 5 8NW C2 C1 SING N N 6 8NW C8 C9 SING N N 7 8NW C8 C7 SING N N 8 8NW C9 C10 SING N N 9 8NW C7 C1 SING N N 10 8NW C10 N1 SING N N 11 8NW C10 O1 DOUB N N 12 8NW N1 C13 SING N N 13 8NW C13 C14 SING N N 14 8NW C14 C15 SING N N 15 8NW C15 O3 SING N N 16 8NW C1 H1 SING N N 17 8NW C1 H2 SING N N 18 8NW C2 H3 SING N N 19 8NW N1 H4 SING N N 20 8NW O3 H5 SING N N 21 8NW C5 H6 SING N N 22 8NW C5 H7 SING N N 23 8NW C6 H8 SING N N 24 8NW C6 H9 SING N N 25 8NW C7 H10 SING N N 26 8NW C7 H11 SING N N 27 8NW C8 H12 SING N N 28 8NW C8 H13 SING N N 29 8NW C9 H14 SING N N 30 8NW C9 H15 SING N N 31 8NW C13 H16 SING N N 32 8NW C13 H17 SING N N 33 8NW C14 H18 SING N N 34 8NW C14 H19 SING N N 35 8NW C15 H20 SING N N 36 8NW C15 H21 SING N N 37 # 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 8NW InChI InChI 1.03 "InChI=1S/C11H21NO2S2/c13-8-3-7-12-11(14)5-2-1-4-10-6-9-15-16-10/h10,13H,1-9H2,(H,12,14)/t10-/m0/s1" 8NW InChIKey InChI 1.03 QPQPASXMSHOHIW-JTQLQIEISA-N 8NW SMILES_CANONICAL CACTVS 3.385 "OCCCNC(=O)CCCC[C@H]1CCSS1" 8NW SMILES CACTVS 3.385 "OCCCNC(=O)CCCC[CH]1CCSS1" 8NW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CSS[C@H]1CCCCC(=O)NCCCO" 8NW SMILES "OpenEye OEToolkits" 2.0.6 "C1CSSC1CCCCC(=O)NCCCO" # 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 8NW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(3~{S})-1,2-dithiolan-3-yl]-~{N}-(3-oxidanylpropyl)pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8NW "Create component" 2017-02-14 EBI 8NW "Initial release" 2017-11-01 RCSB #