data_IQU # _chem_comp.id IQU _chem_comp.name "N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 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 2006-04-18 _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 251.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IQU _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 ? _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 IQU C1 C1 C 0 1 Y N N 6.909 -1.821 10.733 -0.420 -0.946 0.081 C1 IQU 1 IQU C2 C2 C 0 1 Y N N 5.650 -2.424 10.696 -0.622 -1.853 1.078 C2 IQU 2 IQU C3 C3 C 0 1 Y N N 5.471 -3.724 10.225 -1.745 -1.779 1.900 C3 IQU 3 IQU C4 C4 C 0 1 Y N N 6.534 -4.495 9.768 -2.675 -0.798 1.732 C4 IQU 4 IQU C5 C5 C 0 1 Y N N 7.828 -3.992 9.763 -2.501 0.154 0.715 C5 IQU 5 IQU C6 C6 C 0 1 Y N N 8.897 -4.754 9.307 -3.427 1.187 0.494 C6 IQU 6 IQU N7 N7 N 0 1 Y N N 10.138 -4.245 9.313 -3.221 2.053 -0.469 N7 IQU 7 IQU C8 C8 C 0 1 Y N N 10.401 -3.002 9.750 -2.161 2.005 -1.264 C8 IQU 8 IQU C9 C9 C 0 1 Y N N 9.396 -2.162 10.225 -1.206 1.043 -1.133 C9 IQU 9 IQU C10 C10 C 0 1 Y N N 8.080 -2.616 10.251 -1.354 0.080 -0.117 C10 IQU 10 IQU S S S 0 1 N N N 7.050 -0.324 11.287 1.007 -1.059 -0.946 S IQU 11 IQU O1 O1 O 0 1 N N N 7.643 -0.358 12.593 1.772 -2.138 -0.427 O1 IQU 12 IQU O2 O2 O 0 1 N N N 7.883 0.453 10.411 0.531 -0.956 -2.281 O2 IQU 13 IQU "N1'" "N1'" N 0 1 N N N 5.607 0.388 11.338 1.914 0.302 -0.685 "N1'" IQU 14 IQU "C2'" "C2'" C 0 1 N N N 4.811 0.448 12.554 2.513 0.541 0.630 "C2'" IQU 15 IQU "C3'" "C3'" C 0 1 N N N 3.315 0.428 12.256 3.590 1.622 0.510 "C3'" IQU 16 IQU "N4'" "N4'" N 0 1 N N N 2.521 0.628 13.455 4.191 1.862 1.829 "N4'" IQU 17 IQU H2 H2 H 0 1 N N N 4.791 -1.868 11.042 0.099 -2.641 1.234 H2 IQU 18 IQU H3 H3 H 0 1 N N N 4.476 -4.145 10.215 -1.880 -2.511 2.682 H3 IQU 19 IQU H4 H4 H 0 1 N N N 6.351 -5.498 9.412 -3.541 -0.754 2.376 H4 IQU 20 IQU H6 H6 H 0 1 N N N 8.728 -5.758 8.947 -4.306 1.267 1.116 H6 IQU 21 IQU H8 H8 H 0 1 N N N 11.420 -2.644 9.733 -2.052 2.750 -2.039 H8 IQU 22 IQU H9 H9 H 0 1 N N N 9.636 -1.167 10.570 -0.351 1.022 -1.791 H9 IQU 23 IQU "H1'" "H1'" H 0 1 N N N 5.772 1.340 11.082 2.048 0.940 -1.403 "H1'" IQU 24 IQU "H2'1" "1H2'" H 0 0 N N N 5.045 1.391 13.070 2.963 -0.381 0.998 "H2'1" IQU 25 IQU "H2'2" "2H2'" H 0 0 N N N 5.057 -0.423 13.179 1.742 0.872 1.326 "H2'2" IQU 26 IQU "H3'1" "1H3'" H 0 0 N N N 3.062 -0.558 11.839 3.140 2.544 0.143 "H3'1" IQU 27 IQU "H3'2" "2H3'" H 0 0 N N N 3.087 1.235 11.544 4.361 1.291 -0.185 "H3'2" IQU 28 IQU "H4'1" "1H4'" H 0 0 N N N 2.008 1.483 13.376 4.891 2.578 1.703 "H4'1" IQU 29 IQU "H4'2" "2H4'" H 0 0 N N N 3.124 0.674 14.251 3.468 2.263 2.408 "H4'2" IQU 30 # 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 IQU C1 C2 DOUB Y N 1 IQU C1 C10 SING Y N 2 IQU C1 S SING N N 3 IQU C2 C3 SING Y N 4 IQU C2 H2 SING N N 5 IQU C3 C4 DOUB Y N 6 IQU C3 H3 SING N N 7 IQU C4 C5 SING Y N 8 IQU C4 H4 SING N N 9 IQU C5 C6 DOUB Y N 10 IQU C5 C10 SING Y N 11 IQU C6 N7 SING Y N 12 IQU C6 H6 SING N N 13 IQU N7 C8 DOUB Y N 14 IQU C8 C9 SING Y N 15 IQU C8 H8 SING N N 16 IQU C9 C10 DOUB Y N 17 IQU C9 H9 SING N N 18 IQU S O1 DOUB N N 19 IQU S O2 DOUB N N 20 IQU S "N1'" SING N N 21 IQU "N1'" "C2'" SING N N 22 IQU "N1'" "H1'" SING N N 23 IQU "C2'" "C3'" SING N N 24 IQU "C2'" "H2'1" SING N N 25 IQU "C2'" "H2'2" SING N N 26 IQU "C3'" "N4'" SING N N 27 IQU "C3'" "H3'1" SING N N 28 IQU "C3'" "H3'2" SING N N 29 IQU "N4'" "H4'1" SING N N 30 IQU "N4'" "H4'2" SING N N 31 # 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 IQU SMILES ACDLabs 10.04 "O=S(=O)(c1cccc2c1ccnc2)NCCN" IQU SMILES_CANONICAL CACTVS 3.341 "NCCN[S](=O)(=O)c1cccc2cnccc12" IQU SMILES CACTVS 3.341 "NCCN[S](=O)(=O)c1cccc2cnccc12" IQU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cnccc2c(c1)S(=O)(=O)NCCN" IQU SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2cnccc2c(c1)S(=O)(=O)NCCN" IQU InChI InChI 1.03 "InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2" IQU InChIKey InChI 1.03 DCVZSHVZGVWQKV-UHFFFAOYSA-N # 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 IQU "SYSTEMATIC NAME" ACDLabs 10.04 "N-(2-aminoethyl)isoquinoline-5-sulfonamide" IQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-aminoethyl)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 IQU "Create component" 2006-04-18 EBI IQU "Modify descriptor" 2011-06-04 RCSB #