data_6TY # _chem_comp.id 6TY _chem_comp.name "5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 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 291.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TY _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 5LCT _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 6TY C2 C1 C 0 1 N N N -11.093 22.671 -26.678 -3.656 0.109 -1.227 C2 6TY 1 6TY C5 C2 C 0 1 Y N N -15.097 24.406 -26.607 0.921 0.903 0.331 C5 6TY 2 6TY N N1 N 0 1 N N N -10.673 22.276 -28.022 -3.846 -1.345 -1.133 N 6TY 3 6TY C8 C3 C 0 1 Y N N -16.741 22.953 -24.904 3.427 1.295 -0.853 C8 6TY 4 6TY C9 C4 C 0 1 Y N N -16.767 24.369 -24.831 3.026 -0.003 -0.502 C9 6TY 5 6TY C10 C5 C 0 1 Y N N -15.945 25.128 -25.711 1.754 -0.200 0.098 C10 6TY 6 6TY C11 C6 C 0 1 Y N N -16.007 26.539 -25.618 1.376 -1.511 0.440 C11 6TY 7 6TY C12 C7 C 0 1 Y N N -16.818 27.112 -24.677 2.243 -2.530 0.181 C12 6TY 8 6TY C13 C8 C 0 1 Y N N -17.551 25.091 -23.897 3.843 -1.122 -0.726 C13 6TY 9 6TY C C9 C 0 1 N N N -10.431 25.061 -27.027 -1.958 1.944 -1.117 C 6TY 10 6TY O O1 O 0 1 N N N -13.399 26.351 -26.864 -0.455 -0.148 2.212 O 6TY 11 6TY O1 O2 O 0 1 N N N -14.498 25.446 -28.890 -1.254 1.969 1.150 O1 6TY 12 6TY S S1 S 0 1 N N N -13.909 25.243 -27.607 -0.660 0.680 1.076 S 6TY 13 6TY N1 N2 N 0 1 N N N -12.654 24.213 -27.787 -1.581 -0.198 0.016 N1 6TY 14 6TY C4 C10 C 0 1 N N N -12.355 23.655 -29.120 -1.845 -1.627 0.250 C4 6TY 15 6TY C3 C11 C 0 1 N N N -11.817 22.261 -28.965 -3.356 -1.865 0.150 C3 6TY 16 6TY C1 C12 C 0 1 N N R -11.582 24.104 -26.747 -2.158 0.429 -1.183 C1 6TY 17 6TY N2 N3 N 0 1 Y N N -17.575 26.419 -23.809 3.425 -2.318 -0.381 N2 6TY 18 6TY C7 C13 C 0 1 Y N N -15.918 22.312 -25.791 2.596 2.345 -0.603 C7 6TY 19 6TY C6 C14 C 0 1 Y N N -15.098 23.038 -26.643 1.346 2.149 -0.018 C6 6TY 20 6TY H1 H1 H 0 1 N N N -11.905 22.015 -26.332 -4.078 0.471 -2.164 H1 6TY 21 6TY H2 H2 H 0 1 N N N -10.243 22.599 -25.984 -4.157 0.596 -0.390 H2 6TY 22 6TY H3 H3 H 0 1 N N N -10.273 21.360 -27.982 -3.405 -1.818 -1.908 H3 6TY 23 6TY H5 H5 H 0 1 N N N -17.378 22.373 -24.252 4.391 1.462 -1.311 H5 6TY 24 6TY H6 H6 H 0 1 N N N -15.421 27.156 -26.282 0.418 -1.706 0.899 H6 6TY 25 6TY H7 H7 H 0 1 N N N -16.852 28.190 -24.628 1.959 -3.539 0.441 H7 6TY 26 6TY H8 H8 H 0 1 N N N -18.168 24.528 -23.213 4.815 -1.000 -1.182 H8 6TY 27 6TY H9 H9 H 0 1 N N N -9.665 24.953 -26.245 -0.903 2.165 -0.954 H9 6TY 28 6TY H10 H10 H 0 1 N N N -9.990 24.827 -28.007 -2.282 2.395 -2.055 H10 6TY 29 6TY H11 H11 H 0 1 N N N -10.807 26.095 -27.032 -2.546 2.353 -0.295 H11 6TY 30 6TY H12 H12 H 0 1 N N N -11.606 24.284 -29.622 -1.330 -2.223 -0.503 H12 6TY 31 6TY H13 H13 H 0 1 N N N -13.275 23.629 -29.722 -1.496 -1.906 1.244 H13 6TY 32 6TY H14 H14 H 0 1 N N N -12.607 21.604 -28.573 -3.861 -1.351 0.968 H14 6TY 33 6TY H15 H15 H 0 1 N N N -11.481 21.886 -29.943 -3.560 -2.934 0.211 H15 6TY 34 6TY H16 H16 H 0 1 N N N -12.016 24.367 -25.771 -1.670 0.033 -2.073 H16 6TY 35 6TY H17 H17 H 0 1 N N N -15.907 21.233 -25.828 2.906 3.343 -0.874 H17 6TY 36 6TY H18 H18 H 0 1 N N N -14.456 22.520 -27.340 0.704 2.999 0.160 H18 6TY 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 6TY C4 C3 SING N N 1 6TY C4 N1 SING N N 2 6TY C3 N SING N N 3 6TY O1 S DOUB N N 4 6TY N C2 SING N N 5 6TY N1 S SING N N 6 6TY N1 C1 SING N N 7 6TY S O DOUB N N 8 6TY S C5 SING N N 9 6TY C C1 SING N N 10 6TY C1 C2 SING N N 11 6TY C6 C5 DOUB Y N 12 6TY C6 C7 SING Y N 13 6TY C5 C10 SING Y N 14 6TY C7 C8 DOUB Y N 15 6TY C10 C11 DOUB Y N 16 6TY C10 C9 SING Y N 17 6TY C11 C12 SING Y N 18 6TY C8 C9 SING Y N 19 6TY C9 C13 DOUB Y N 20 6TY C12 N2 DOUB Y N 21 6TY C13 N2 SING Y N 22 6TY C2 H1 SING N N 23 6TY C2 H2 SING N N 24 6TY N H3 SING N N 25 6TY C8 H5 SING N N 26 6TY C11 H6 SING N N 27 6TY C12 H7 SING N N 28 6TY C13 H8 SING N N 29 6TY C H9 SING N N 30 6TY C H10 SING N N 31 6TY C H11 SING N N 32 6TY C4 H12 SING N N 33 6TY C4 H13 SING N N 34 6TY C3 H14 SING N N 35 6TY C3 H15 SING N N 36 6TY C1 H16 SING N N 37 6TY C7 H17 SING N N 38 6TY C6 H18 SING N N 39 # 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 6TY InChI InChI 1.03 "InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1" 6TY InChIKey InChI 1.03 BDVFVCGFMNCYPV-LLVKDONJSA-N 6TY SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CNCCN1[S](=O)(=O)c2cccc3cnccc23" 6TY SMILES CACTVS 3.385 "C[CH]1CNCCN1[S](=O)(=O)c2cccc3cnccc23" 6TY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H]1CNCCN1S(=O)(=O)c2cccc3c2ccnc3" 6TY SMILES "OpenEye OEToolkits" 2.0.5 "CC1CNCCN1S(=O)(=O)c2cccc3c2ccnc3" # 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 6TY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6TY "Create component" 2016-06-22 EBI 6TY "Initial release" 2018-01-17 RCSB #