data_8NT # _chem_comp.id 8NT _chem_comp.name "3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H21 N O4 S3" _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 327.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NT _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 5N5J _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 8NT C1 C1 C 0 1 N N N 8.973 -6.988 15.138 4.170 1.061 -0.010 C1 8NT 1 8NT C2 C2 C 0 1 N N S 7.647 -7.041 14.795 5.455 0.429 -0.550 C2 8NT 2 8NT C10 C3 C 0 1 N N N 11.764 -4.515 18.153 -0.791 0.676 0.135 C10 8NT 3 8NT C13 C4 C 0 1 N N N 13.520 -5.154 19.646 -3.216 0.725 0.370 C13 8NT 4 8NT C14 C5 C 0 1 N N N 12.587 -6.026 20.558 -4.422 -0.094 -0.095 C14 8NT 5 8NT C15 C6 C 0 1 N N N 12.478 -7.409 19.884 -5.706 0.538 0.446 C15 8NT 6 8NT C5 C7 C 0 1 N N N 5.693 -8.361 14.333 7.987 0.529 -0.450 C5 8NT 7 8NT C6 C8 C 0 1 N N N 7.105 -8.470 14.573 6.676 1.280 -0.150 C6 8NT 8 8NT C7 C9 C 0 1 N N N 9.239 -5.808 16.096 2.964 0.241 -0.474 C7 8NT 9 8NT C8 C10 C 0 1 N N N 10.705 -5.914 16.459 1.680 0.873 0.067 C8 8NT 10 8NT C9 C11 C 0 1 N N N 11.264 -4.548 16.767 0.474 0.054 -0.398 C9 8NT 11 8NT N1 N1 N 0 1 N N N 13.057 -5.118 18.407 -1.986 0.121 -0.148 N1 8NT 12 8NT O1 O1 O 0 1 N N N 11.112 -4.009 18.992 -0.734 1.676 0.819 O1 8NT 13 8NT O2 O2 O 0 1 N N N 11.464 -9.698 20.756 -7.313 -0.308 -1.509 O2 8NT 14 8NT O3 O3 O 0 1 N N N 13.806 -10.062 20.505 -7.145 -1.708 0.524 O3 8NT 15 8NT O4 O4 O 0 1 N N N 13.001 -8.641 22.299 -8.337 0.287 0.491 O4 8NT 16 8NT S1 S1 S 0 1 N N N 6.733 -6.409 16.285 5.723 -1.216 0.215 S1 8NT 17 8NT S2 S2 S 0 1 N N N 5.060 -7.146 15.418 7.790 -1.135 0.297 S2 8NT 18 8NT S3 S3 S 0 1 N N N 12.765 -8.956 20.854 -7.136 -0.434 -0.105 S3 8NT 19 8NT H1 H1 H 0 1 N N N 9.256 -7.928 15.635 4.203 1.074 1.080 H1 8NT 20 8NT H2 H2 H 0 1 N N N 9.577 -6.858 14.228 4.082 2.081 -0.383 H2 8NT 21 8NT H3 H3 H 0 1 N N N 7.384 -6.387 13.951 5.400 0.335 -1.635 H3 8NT 22 8NT H4 H4 H 0 1 N N N 14.531 -5.588 19.642 -3.304 1.745 -0.004 H4 8NT 23 8NT H5 H5 H 0 1 N N N 13.563 -4.130 20.046 -3.183 0.738 1.459 H5 8NT 24 8NT H6 H6 H 0 1 N N N 13.025 -6.127 21.562 -4.454 -0.107 -1.184 H6 8NT 25 8NT H7 H7 H 0 1 N N N 11.592 -5.563 20.636 -4.333 -1.114 0.278 H7 8NT 26 8NT H8 H8 H 0 1 N N N 11.460 -7.479 19.474 -5.674 0.551 1.535 H8 8NT 27 8NT H9 H9 H 0 1 N N N 13.206 -7.415 19.060 -5.794 1.558 0.073 H9 8NT 28 8NT H10 H10 H 0 1 N N N 5.513 -8.062 13.290 8.134 0.443 -1.527 H10 8NT 29 8NT H11 H11 H 0 1 N N N 5.205 -9.327 14.527 8.831 1.048 0.004 H11 8NT 30 8NT H12 H12 H 0 1 N N N 7.288 -9.085 15.467 6.661 2.215 -0.710 H12 8NT 31 8NT H13 H13 H 0 1 N N N 7.600 -8.929 13.704 6.625 1.501 0.916 H13 8NT 32 8NT H14 H14 H 0 1 N N N 9.034 -4.851 15.595 2.932 0.228 -1.564 H14 8NT 33 8NT H15 H15 H 0 1 N N N 8.612 -5.893 16.996 3.053 -0.779 -0.101 H15 8NT 34 8NT H16 H16 H 0 1 N N N 10.815 -6.560 17.343 1.712 0.886 1.156 H16 8NT 35 8NT H17 H17 H 0 1 N N N 11.258 -6.351 15.615 1.592 1.893 -0.306 H17 8NT 36 8NT H18 H18 H 0 1 N N N 12.090 -4.327 16.075 0.563 -0.967 -0.024 H18 8NT 37 8NT H19 H19 H 0 1 N N N 10.473 -3.794 16.646 0.442 0.040 -1.487 H19 8NT 38 8NT H20 H20 H 0 1 N N N 13.593 -5.502 17.655 -2.032 -0.679 -0.695 H20 8NT 39 8NT H21 H21 H 0 1 N N N 12.281 -8.979 22.819 -9.186 -0.123 0.279 H21 8NT 40 # 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 8NT C5 C6 SING N N 1 8NT C5 S2 SING N N 2 8NT C6 C2 SING N N 3 8NT C2 C1 SING N N 4 8NT C2 S1 SING N N 5 8NT C1 C7 SING N N 6 8NT S2 S1 SING N N 7 8NT C7 C8 SING N N 8 8NT C8 C9 SING N N 9 8NT C9 C10 SING N N 10 8NT C10 N1 SING N N 11 8NT C10 O1 DOUB N N 12 8NT N1 C13 SING N N 13 8NT C13 C14 SING N N 14 8NT C15 C14 SING N N 15 8NT C15 S3 SING N N 16 8NT O3 S3 DOUB N N 17 8NT O2 S3 DOUB N N 18 8NT S3 O4 SING N N 19 8NT C1 H1 SING N N 20 8NT C1 H2 SING N N 21 8NT C2 H3 SING N N 22 8NT C13 H4 SING N N 23 8NT C13 H5 SING N N 24 8NT C14 H6 SING N N 25 8NT C14 H7 SING N N 26 8NT C15 H8 SING N N 27 8NT C15 H9 SING N N 28 8NT C5 H10 SING N N 29 8NT C5 H11 SING N N 30 8NT C6 H12 SING N N 31 8NT C6 H13 SING N N 32 8NT C7 H14 SING N N 33 8NT C7 H15 SING N N 34 8NT C8 H16 SING N N 35 8NT C8 H17 SING N N 36 8NT C9 H18 SING N N 37 8NT C9 H19 SING N N 38 8NT N1 H20 SING N N 39 8NT O4 H21 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 8NT InChI InChI 1.03 "InChI=1S/C11H21NO4S3/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10/h10H,1-9H2,(H,12,13)(H,14,15,16)/t10-/m0/s1" 8NT InChIKey InChI 1.03 SZYIEKXYLQGLFW-JTQLQIEISA-N 8NT SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)CCCNC(=O)CCCC[C@H]1CCSS1" 8NT SMILES CACTVS 3.385 "O[S](=O)(=O)CCCNC(=O)CCCC[CH]1CCSS1" 8NT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CSS[C@H]1CCCCC(=O)NCCCS(=O)(=O)O" 8NT SMILES "OpenEye OEToolkits" 2.0.6 "C1CSSC1CCCCC(=O)NCCCS(=O)(=O)O" # 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 8NT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8NT "Create component" 2017-02-14 EBI 8NT "Initial release" 2017-11-01 RCSB #