data_6TX # _chem_comp.id 6TX _chem_comp.name "2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-06-22 _chem_comp.pdbx_modified_date 2018-01-12 _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 294.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TX _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 5LCR _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 6TX C1 C1 C 0 1 N N N -12.176 -23.618 30.530 3.609 -1.239 1.028 C1 6TX 1 6TX C2 C2 C 0 1 N N N -13.242 -23.405 29.488 2.473 -1.422 0.019 C2 6TX 2 6TX C3 C3 C 0 1 N N N -11.951 -23.181 27.342 2.392 0.778 -1.242 C3 6TX 3 6TX C4 C4 C 0 1 N N N -10.556 -23.762 27.283 3.486 1.636 -0.603 C4 6TX 4 6TX C5 C5 C 0 1 Y N N -14.977 -24.164 26.463 -0.907 -0.386 -0.227 C5 6TX 5 6TX C6 C6 C 0 1 Y N N -14.973 -22.800 26.560 -0.725 -1.347 -1.175 C6 6TX 6 6TX C7 C7 C 0 1 Y N N -15.807 -22.037 25.757 -1.810 -1.907 -1.847 C7 6TX 7 6TX C8 C8 C 0 1 Y N N -16.627 -22.632 24.845 -3.085 -1.510 -1.577 C8 6TX 8 6TX C9 C9 C 0 1 Y N N -16.647 -24.043 24.697 -3.311 -0.522 -0.607 C9 6TX 9 6TX C10 C10 C 0 1 Y N N -15.827 -24.841 25.533 -2.205 0.043 0.081 C10 6TX 10 6TX C12 C11 C 0 1 Y N N -16.716 -26.773 24.421 -3.749 1.402 1.283 C12 6TX 11 6TX C13 C12 C 0 1 Y N N -17.441 -24.718 23.739 -4.602 -0.073 -0.286 C13 6TX 12 6TX O1 O1 O 0 1 N N N -13.058 -25.854 26.587 0.362 1.717 0.483 O1 6TX 13 6TX S S1 S 0 1 N N N -13.848 -25.066 27.474 0.480 0.307 0.612 S 6TX 14 6TX O O2 O 0 1 N N N -14.602 -25.700 28.509 0.562 -0.354 1.867 O 6TX 15 6TX N N1 N 0 1 N N N -12.849 -23.995 28.191 1.834 -0.129 -0.236 N 6TX 16 6TX N1 N2 N 1 1 N N N -9.586 -22.768 26.769 4.046 2.546 -1.612 N1 6TX 17 6TX C C13 C 0 1 N N N -12.636 -22.967 31.818 4.276 -2.590 1.295 C 6TX 18 6TX C11 C14 C 0 1 Y N N -15.899 -26.249 25.377 -2.459 1.032 1.049 C11 6TX 19 6TX N2 N3 N 0 1 Y N N -17.475 -26.037 23.596 -4.764 0.854 0.629 N2 6TX 20 6TX H1 H1 H 0 1 N N N -12.023 -24.695 30.691 4.344 -0.544 0.624 H1 6TX 21 6TX H2 H2 H 0 1 N N N -11.233 -23.160 30.197 3.206 -0.842 1.960 H2 6TX 22 6TX H3 H3 H 0 1 N N N -13.404 -22.325 29.356 2.875 -1.819 -0.913 H3 6TX 23 6TX H4 H4 H 0 1 N N N -14.176 -23.877 29.828 1.737 -2.118 0.423 H4 6TX 24 6TX H5 H5 H 0 1 N N N -11.896 -22.163 27.755 1.603 1.424 -1.627 H5 6TX 25 6TX H6 H6 H 0 1 N N N -12.364 -23.141 26.323 2.817 0.197 -2.060 H6 6TX 26 6TX H7 H7 H 0 1 N N N -10.559 -24.638 26.618 3.061 2.217 0.214 H7 6TX 27 6TX H8 H8 H 0 1 N N N -10.252 -24.071 28.294 4.275 0.990 -0.218 H8 6TX 28 6TX H9 H9 H 0 1 N N N -14.316 -22.314 27.266 0.275 -1.681 -1.410 H9 6TX 29 6TX H10 H10 H 0 1 N N N -15.807 -20.961 25.855 -1.637 -2.667 -2.595 H10 6TX 30 6TX H11 H11 H 0 1 N N N -17.269 -22.022 24.227 -3.916 -1.952 -2.107 H11 6TX 31 6TX H12 H12 H 0 1 N N N -16.755 -27.848 24.321 -3.951 2.160 2.025 H12 6TX 32 6TX H13 H13 H 0 1 N N N -18.058 -24.122 23.083 -5.461 -0.489 -0.792 H13 6TX 33 6TX H14 H14 H 0 1 N N N -8.674 -23.176 26.740 4.768 3.111 -1.191 H14 6TX 34 6TX H15 H15 H 0 1 N N N -9.854 -22.486 25.848 4.440 2.007 -2.369 H15 6TX 35 6TX H17 H17 H 0 1 N N N -11.871 -23.110 32.595 5.085 -2.459 2.013 H17 6TX 36 6TX H18 H18 H 0 1 N N N -12.791 -21.891 31.650 3.540 -3.285 1.698 H18 6TX 37 6TX H19 H19 H 0 1 N N N -13.581 -23.427 32.144 4.679 -2.987 0.363 H19 6TX 38 6TX H20 H20 H 0 1 N N N -15.312 -26.899 26.009 -1.647 1.491 1.594 H20 6TX 39 6TX H16 H16 H 0 1 N N N -9.575 -21.970 27.372 3.316 3.143 -1.968 H16 6TX 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 6TX N2 C13 DOUB Y N 1 6TX N2 C12 SING Y N 2 6TX C13 C9 SING Y N 3 6TX C12 C11 DOUB Y N 4 6TX C9 C8 DOUB Y N 5 6TX C9 C10 SING Y N 6 6TX C8 C7 SING Y N 7 6TX C11 C10 SING Y N 8 6TX C10 C5 DOUB Y N 9 6TX C7 C6 DOUB Y N 10 6TX C5 C6 SING Y N 11 6TX C5 S SING N N 12 6TX O1 S DOUB N N 13 6TX N1 C4 SING N N 14 6TX C4 C3 SING N N 15 6TX C3 N SING N N 16 6TX S N SING N N 17 6TX S O DOUB N N 18 6TX N C2 SING N N 19 6TX C2 C1 SING N N 20 6TX C1 C SING N N 21 6TX C1 H1 SING N N 22 6TX C1 H2 SING N N 23 6TX C2 H3 SING N N 24 6TX C2 H4 SING N N 25 6TX C3 H5 SING N N 26 6TX C3 H6 SING N N 27 6TX C4 H7 SING N N 28 6TX C4 H8 SING N N 29 6TX C6 H9 SING N N 30 6TX C7 H10 SING N N 31 6TX C8 H11 SING N N 32 6TX C12 H12 SING N N 33 6TX C13 H13 SING N N 34 6TX N1 H14 SING N N 35 6TX N1 H15 SING N N 36 6TX C H17 SING N N 37 6TX C H18 SING N N 38 6TX C H19 SING N N 39 6TX C11 H20 SING N N 40 6TX N1 H16 SING N N 41 # 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 6TX InChI InChI 1.03 "InChI=1S/C14H19N3O2S/c1-2-9-17(10-7-15)20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11H,2,7,9-10,15H2,1H3/p+1" 6TX InChIKey InChI 1.03 KYMSHJLROPBLLU-UHFFFAOYSA-O 6TX SMILES_CANONICAL CACTVS 3.385 "CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12" 6TX SMILES CACTVS 3.385 "CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12" 6TX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2" 6TX SMILES "OpenEye OEToolkits" 2.0.5 "CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2" # 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 6TX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6TX "Create component" 2016-06-22 EBI 6TX "Initial release" 2018-01-17 RCSB #