data_NTS # _chem_comp.id NTS _chem_comp.name "NAPHTHALENE TRISULFONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H5 O9 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 365.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RML _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 NTS C1 C1 C 0 1 Y N N 15.880 -2.603 -1.223 -1.200 1.184 0.000 C1 NTS 1 NTS C2 C2 C 0 1 Y N N 16.444 -3.861 -1.008 -2.213 0.275 0.000 C2 NTS 2 NTS C3 C3 C 0 1 Y N N 15.774 -5.011 -1.421 -1.948 -1.094 0.000 C3 NTS 3 NTS C4 C4 C 0 1 Y N N 14.536 -4.903 -2.051 -0.670 -1.560 0.000 C4 NTS 4 NTS C5 C5 C 0 1 Y N N 12.727 -3.553 -2.900 1.736 -1.096 -0.005 C5 NTS 5 NTS C6 C6 C 0 1 Y N N 12.147 -2.306 -3.123 2.748 -0.186 0.000 C6 NTS 6 NTS C7 C7 C 0 1 Y N N 12.810 -1.151 -2.713 2.484 1.182 0.000 C7 NTS 7 NTS C8 C8 C 0 1 Y N N 14.050 -1.245 -2.081 1.205 1.649 0.000 C8 NTS 8 NTS C9 C9 C 0 1 Y N N 14.638 -2.492 -1.854 0.133 0.740 0.000 C9 NTS 9 NTS C10 C10 C 0 1 Y N N 13.968 -3.647 -2.268 0.402 -0.651 0.000 C10 NTS 10 NTS O11 O11 O 0 1 N N N 15.658 0.030 0.094 -1.476 3.346 1.385 O11 NTS 11 NTS O12 O12 O 0 1 N N N 17.627 -0.350 -2.053 -0.552 3.539 -0.840 O12 NTS 12 NTS O13 O13 O -1 1 N N N 18.030 -1.640 0.556 -2.900 3.050 -0.545 O13 NTS 13 NTS O31 O31 O 0 1 N N N 17.830 -6.916 -2.338 -3.602 -2.503 1.396 O31 NTS 14 NTS O32 O32 O 0 1 N N N 15.254 -7.917 -1.337 -4.386 -1.584 -0.697 O32 NTS 15 NTS O33 O33 O -1 1 N N N 17.196 -6.718 0.526 -2.818 -3.423 -0.697 O33 NTS 16 NTS O61 O61 O 0 1 N N N 9.311 -1.589 -2.760 4.808 -0.878 1.396 O61 NTS 17 NTS O62 O62 O 0 1 N N N 10.038 -3.808 -4.544 5.193 0.267 -0.698 O62 NTS 18 NTS O63 O63 O -1 1 N N N 10.639 -1.032 -5.322 4.423 -2.024 -0.697 O63 NTS 19 NTS S1 S1 S 0 1 N N N 16.802 -1.137 -0.660 -1.559 2.909 0.000 S1 NTS 20 NTS S3 S3 S 0 1 N N N 16.515 -6.647 -1.139 -3.289 -2.237 0.000 S3 NTS 21 NTS S6 S6 S 0 1 N N N 10.529 -2.185 -3.944 4.418 -0.747 0.000 S6 NTS 22 NTS H2 H2 H 0 1 N N N 17.417 -3.951 -0.513 -3.236 0.619 -0.001 H2 NTS 23 NTS H4 H4 H 0 1 N N N 14.015 -5.812 -2.376 -0.480 -2.624 0.000 H4 NTS 24 NTS H5 H5 H 0 1 N N N 12.201 -4.458 -3.226 1.956 -2.153 -0.005 H5 NTS 25 NTS H7 H7 H 0 1 N N N 12.356 -0.169 -2.887 3.306 1.883 0.000 H7 NTS 26 NTS H8 H8 H 0 1 N N N 14.546 -0.320 -1.771 1.015 2.712 0.000 H8 NTS 27 # 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 NTS C1 C2 DOUB Y N 1 NTS C1 C9 SING Y N 2 NTS C1 S1 SING N N 3 NTS C2 C3 SING Y N 4 NTS C2 H2 SING N N 5 NTS C3 C4 DOUB Y N 6 NTS C3 S3 SING N N 7 NTS C4 C10 SING Y N 8 NTS C4 H4 SING N N 9 NTS C5 C6 DOUB Y N 10 NTS C5 C10 SING Y N 11 NTS C5 H5 SING N N 12 NTS C6 C7 SING Y N 13 NTS C6 S6 SING N N 14 NTS C7 C8 DOUB Y N 15 NTS C7 H7 SING N N 16 NTS C8 C9 SING Y N 17 NTS C8 H8 SING N N 18 NTS C9 C10 DOUB Y N 19 NTS O11 S1 DOUB N N 20 NTS O12 S1 DOUB N N 21 NTS O13 S1 SING N N 22 NTS O31 S3 DOUB N N 23 NTS O32 S3 DOUB N N 24 NTS O33 S3 SING N N 25 NTS O61 S6 DOUB N N 26 NTS O62 S6 DOUB N N 27 NTS O63 S6 SING N N 28 # 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 NTS SMILES ACDLabs 10.04 "[O-]S(=O)(=O)c1cc2c(cc1)c(cc(c2)S([O-])(=O)=O)S([O-])(=O)=O" NTS SMILES_CANONICAL CACTVS 3.341 "[O-][S](=O)(=O)c1ccc2c(c1)cc(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O" NTS SMILES CACTVS 3.341 "[O-][S](=O)(=O)c1ccc2c(c1)cc(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O" NTS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]" NTS SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]" NTS InChI InChI 1.03 "InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3" NTS InChIKey InChI 1.03 ZPBSAMLXSQCSOX-UHFFFAOYSA-K # 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 NTS "SYSTEMATIC NAME" ACDLabs 10.04 naphthalene-1,3,6-trisulfonate NTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 naphthalene-1,3,6-trisulfonate # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NTS "Create component" 1999-07-08 RCSB NTS "Modify descriptor" 2011-06-04 RCSB #