data_6TV # _chem_comp.id 6TV _chem_comp.name "~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 293.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TV _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 5LCQ _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 6TV C10 C1 C 0 1 Y N N 14.946 -23.670 -25.873 2.275 0.434 0.079 C10 6TV 1 6TV C11 C2 C 0 1 Y N N 15.150 -25.062 -25.753 2.073 0.763 1.432 C11 6TV 2 6TV C12 C3 C 0 1 Y N N 16.032 -25.526 -24.825 2.631 1.907 1.917 C12 6TV 3 6TV C13 C4 C 0 1 Y N N 16.570 -23.435 -24.102 3.584 2.469 -0.118 C13 6TV 4 6TV O1 O1 O 0 1 N N N 12.602 -25.199 -27.229 1.523 -2.086 1.659 O1 6TV 5 6TV S S1 S 0 1 N N N 13.064 -24.023 -27.911 0.776 -1.837 0.476 S 6TV 6 6TV O O2 O 0 1 N N N 13.812 -24.154 -29.126 0.344 -2.867 -0.402 O 6TV 7 6TV N1 N1 N 0 1 N N N 11.745 -23.157 -28.242 -0.586 -1.020 0.945 N1 6TV 8 6TV C4 C5 C 0 1 N N N 10.776 -22.897 -27.169 -1.546 -0.558 -0.060 C4 6TV 9 6TV C3 C6 C 0 1 N N N 9.626 -22.045 -27.638 -2.870 -0.209 0.622 C3 6TV 10 6TV N N2 N 0 1 N N N 8.780 -22.783 -28.620 -3.833 0.254 -0.386 N 6TV 11 6TV C2 C7 C 0 1 N N N 7.615 -21.961 -29.061 -5.119 0.600 0.234 C2 6TV 12 6TV C1 C8 C 0 1 N N N 6.654 -22.577 -29.945 -6.094 1.076 -0.844 C1 6TV 13 6TV C C9 C 0 1 N N N 5.618 -21.550 -30.364 -7.433 1.436 -0.199 C 6TV 14 6TV C5 C10 C 0 1 Y N N 14.034 -23.056 -26.787 1.740 -0.728 -0.496 C5 6TV 15 6TV N2 N3 N 0 1 Y N N 16.736 -24.740 -23.997 3.354 2.712 1.151 N2 6TV 16 6TV C9 C11 C 0 1 Y N N 15.692 -22.815 -25.024 3.054 1.315 -0.716 C9 6TV 17 6TV C8 C12 C 0 1 Y N N 15.527 -21.413 -25.122 3.271 1.009 -2.069 C8 6TV 18 6TV C7 C13 C 0 1 Y N N 14.649 -20.877 -26.019 2.732 -0.125 -2.596 C7 6TV 19 6TV C6 C14 C 0 1 Y N N 13.899 -21.693 -26.850 1.972 -0.991 -1.812 C6 6TV 20 6TV H1 H1 H 0 1 N N N 14.613 -25.750 -26.389 1.487 0.121 2.073 H1 6TV 21 6TV H2 H2 H 0 1 N N N 16.174 -26.594 -24.751 2.480 2.165 2.954 H2 6TV 22 6TV H3 H3 H 0 1 N N N 17.141 -22.799 -23.442 4.180 3.155 -0.701 H3 6TV 23 6TV H4 H4 H 0 1 N N N 12.055 -22.268 -28.579 -0.748 -0.848 1.886 H4 6TV 24 6TV H5 H5 H 0 1 N N N 10.381 -23.858 -26.807 -1.151 0.325 -0.561 H5 6TV 25 6TV H6 H6 H 0 1 N N N 11.289 -22.378 -26.346 -1.712 -1.348 -0.793 H6 6TV 26 6TV H7 H7 H 0 1 N N N 10.022 -21.137 -28.116 -3.265 -1.093 1.123 H7 6TV 27 6TV H8 H8 H 0 1 N N N 9.009 -21.764 -26.771 -2.704 0.580 1.355 H8 6TV 28 6TV H9 H9 H 0 1 N N N 8.443 -23.622 -28.193 -3.956 -0.435 -1.112 H9 6TV 29 6TV H11 H11 H 0 1 N N N 8.015 -21.075 -29.576 -5.530 -0.279 0.733 H11 6TV 30 6TV H12 H12 H 0 1 N N N 7.074 -21.646 -28.156 -4.969 1.394 0.965 H12 6TV 31 6TV H13 H13 H 0 1 N N N 6.156 -23.408 -29.423 -5.683 1.955 -1.343 H13 6TV 32 6TV H14 H14 H 0 1 N N N 7.170 -22.961 -30.837 -6.245 0.282 -1.575 H14 6TV 33 6TV H15 H15 H 0 1 N N N 4.886 -22.020 -31.037 -8.128 1.776 -0.967 H15 6TV 34 6TV H16 H16 H 0 1 N N N 5.101 -21.166 -29.472 -7.844 0.558 0.300 H16 6TV 35 6TV H17 H17 H 0 1 N N N 6.116 -20.719 -30.886 -7.283 2.231 0.532 H17 6TV 36 6TV H18 H18 H 0 1 N N N 16.101 -20.761 -24.481 3.861 1.669 -2.688 H18 6TV 37 6TV H19 H19 H 0 1 N N N 14.538 -19.805 -26.082 2.899 -0.359 -3.637 H19 6TV 38 6TV H20 H20 H 0 1 N N N 13.205 -21.254 -27.551 1.560 -1.886 -2.256 H20 6TV 39 # 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 6TV C C1 SING N N 1 6TV C1 C2 SING N N 2 6TV O S DOUB N N 3 6TV C2 N SING N N 4 6TV N C3 SING N N 5 6TV N1 S SING N N 6 6TV N1 C4 SING N N 7 6TV S O1 DOUB N N 8 6TV S C5 SING N N 9 6TV C3 C4 SING N N 10 6TV C6 C5 DOUB Y N 11 6TV C6 C7 SING Y N 12 6TV C5 C10 SING Y N 13 6TV C7 C8 DOUB Y N 14 6TV C10 C11 DOUB Y N 15 6TV C10 C9 SING Y N 16 6TV C11 C12 SING Y N 17 6TV C8 C9 SING Y N 18 6TV C9 C13 DOUB Y N 19 6TV C12 N2 DOUB Y N 20 6TV C13 N2 SING Y N 21 6TV C11 H1 SING N N 22 6TV C12 H2 SING N N 23 6TV C13 H3 SING N N 24 6TV N1 H4 SING N N 25 6TV C4 H5 SING N N 26 6TV C4 H6 SING N N 27 6TV C3 H7 SING N N 28 6TV C3 H8 SING N N 29 6TV N H9 SING N N 30 6TV C2 H11 SING N N 31 6TV C2 H12 SING N N 32 6TV C1 H13 SING N N 33 6TV C1 H14 SING N N 34 6TV C H15 SING N N 35 6TV C H16 SING N N 36 6TV C H17 SING N N 37 6TV C8 H18 SING N N 38 6TV C7 H19 SING N N 39 6TV C6 H20 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 6TV InChI InChI 1.03 "InChI=1S/C14H19N3O2S/c1-2-7-15-9-10-17-20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11,15,17H,2,7,9-10H2,1H3" 6TV InChIKey InChI 1.03 CKDFSYRDWGXMGE-UHFFFAOYSA-N 6TV SMILES_CANONICAL CACTVS 3.385 "CCCNCCN[S](=O)(=O)c1cccc2cnccc12" 6TV SMILES CACTVS 3.385 "CCCNCCN[S](=O)(=O)c1cccc2cnccc12" 6TV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCNCCNS(=O)(=O)c1cccc2c1ccnc2" 6TV SMILES "OpenEye OEToolkits" 2.0.5 "CCCNCCNS(=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 6TV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6TV "Create component" 2016-06-22 EBI 6TV "Initial release" 2018-01-17 RCSB #