data_7KB # _chem_comp.id 7KB _chem_comp.name "5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 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 2016-11-04 _chem_comp.pdbx_modified_date 2018-06-01 _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 305.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KB _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 5M6Y _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 7KB C2 C1 C 0 1 Y N N -16.885 26.704 -24.684 -3.922 0.864 -0.304 C2 7KB 1 7KB O1 O1 O 0 1 N N N -14.142 24.939 -28.714 0.289 1.853 1.529 O1 7KB 2 7KB C9 C2 C 0 1 Y N N -16.758 22.560 -24.711 -1.830 -2.659 0.257 C9 7KB 3 7KB C10 C3 C 0 1 N N N -12.607 22.564 -28.820 2.664 0.883 -1.226 C10 7KB 4 7KB C4 C4 C 0 1 Y N N -16.745 23.976 -24.707 -2.541 -1.464 0.066 C4 7KB 5 7KB C3 C5 C 0 1 Y N N -17.474 24.724 -23.750 -3.933 -1.444 -0.110 C3 7KB 6 7KB C8 C6 C 0 1 Y N N -16.019 21.858 -25.609 -0.479 -2.618 0.423 C8 7KB 7 7KB C7 C7 C 0 1 Y N N -15.188 22.518 -26.502 0.211 -1.407 0.407 C7 7KB 8 7KB C6 C8 C 0 1 Y N N -15.107 23.884 -26.502 -0.447 -0.226 0.235 C6 7KB 9 7KB C5 C9 C 0 1 Y N N -15.945 24.695 -25.654 -1.838 -0.230 0.061 C5 7KB 10 7KB S S1 S 0 1 N N N -13.737 24.562 -27.395 0.444 1.294 0.231 S 7KB 11 7KB O O2 O 0 1 N N N -13.111 25.529 -26.549 0.070 1.976 -0.958 O 7KB 12 7KB N1 N1 N 0 1 N N N -12.655 23.352 -27.574 2.049 0.922 0.071 N1 7KB 13 7KB C14 C10 C 0 1 N N N -12.066 22.786 -26.344 2.887 0.617 1.280 C14 7KB 14 7KB C13 C11 C 0 1 N N N -10.628 23.192 -26.155 3.235 -0.807 1.211 C13 7KB 15 7KB N2 N2 N 0 1 N N N -9.744 22.422 -27.078 3.951 -1.195 -0.003 N2 7KB 16 7KB C12 C12 C 0 1 N N N -10.067 22.602 -28.524 2.944 -1.619 -0.942 C12 7KB 17 7KB C11 C13 C 0 1 N N N -11.300 21.802 -28.973 2.642 -0.485 -1.953 C11 7KB 18 7KB C1 C14 C 0 1 Y N N -16.156 26.116 -25.710 -2.573 0.952 -0.137 C1 7KB 19 7KB C C15 C 0 1 N N N -15.660 26.992 -26.831 -1.882 2.291 -0.164 C 7KB 20 7KB N N3 N 0 1 Y N N -17.523 26.038 -23.718 -4.555 -0.301 -0.285 N 7KB 21 7KB H1 H1 H 0 1 N N N -16.940 27.782 -24.666 -4.493 1.768 -0.452 H1 7KB 22 7KB H2 H2 H 0 1 N N N -17.364 22.031 -23.990 -2.351 -3.605 0.272 H2 7KB 23 7KB H3 H3 H 0 1 N N N -12.720 23.247 -29.675 2.162 1.613 -1.861 H3 7KB 24 7KB H4 H4 H 0 1 N N N -13.438 21.843 -28.814 3.705 1.189 -1.118 H4 7KB 25 7KB H5 H5 H 0 1 N N N -18.026 24.180 -22.998 -4.491 -2.369 -0.110 H5 7KB 26 7KB H6 H6 H 0 1 N N N -16.079 20.780 -25.628 0.067 -3.538 0.569 H6 7KB 27 7KB H7 H7 H 0 1 N N N -14.599 21.948 -27.205 1.283 -1.403 0.540 H7 7KB 28 7KB H8 H8 H 0 1 N N N -12.649 23.137 -25.480 3.793 1.223 1.267 H8 7KB 29 7KB H9 H9 H 0 1 N N N -12.119 21.689 -26.400 2.318 0.818 2.188 H9 7KB 30 7KB H10 H10 H 0 1 N N N -10.329 22.992 -25.116 3.856 -1.054 2.072 H10 7KB 31 7KB H11 H11 H 0 1 N N N -10.524 24.267 -26.366 2.316 -1.391 1.269 H11 7KB 32 7KB H12 H12 H 0 1 N N N -9.829 21.451 -26.856 4.605 -1.940 0.185 H12 7KB 33 7KB H14 H14 H 0 1 N N N -9.202 22.274 -29.119 3.299 -2.497 -1.480 H14 7KB 34 7KB H15 H15 H 0 1 N N N -10.256 23.670 -28.710 2.030 -1.870 -0.403 H15 7KB 35 7KB H16 H16 H 0 1 N N N -11.359 20.885 -28.368 1.658 -0.645 -2.395 H16 7KB 36 7KB H17 H17 H 0 1 N N N -11.175 21.535 -30.033 3.397 -0.490 -2.740 H17 7KB 37 7KB H18 H18 H 0 1 N N N -16.422 27.041 -27.623 -1.480 2.473 -1.161 H18 7KB 38 7KB H19 H19 H 0 1 N N N -15.465 28.004 -26.446 -2.597 3.075 0.087 H19 7KB 39 7KB H20 H20 H 0 1 N N N -14.731 26.570 -27.242 -1.068 2.295 0.561 H20 7KB 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 7KB C11 C10 SING N N 1 7KB C11 C12 SING N N 2 7KB C10 N1 SING N N 3 7KB O1 S DOUB N N 4 7KB C12 N2 SING N N 5 7KB N1 S SING N N 6 7KB N1 C14 SING N N 7 7KB S O DOUB N N 8 7KB S C6 SING N N 9 7KB N2 C13 SING N N 10 7KB C C1 SING N N 11 7KB C7 C6 DOUB Y N 12 7KB C7 C8 SING Y N 13 7KB C6 C5 SING Y N 14 7KB C14 C13 SING N N 15 7KB C1 C5 DOUB Y N 16 7KB C1 C2 SING Y N 17 7KB C5 C4 SING Y N 18 7KB C8 C9 DOUB Y N 19 7KB C9 C4 SING Y N 20 7KB C4 C3 DOUB Y N 21 7KB C2 N DOUB Y N 22 7KB C3 N SING Y N 23 7KB C2 H1 SING N N 24 7KB C9 H2 SING N N 25 7KB C10 H3 SING N N 26 7KB C10 H4 SING N N 27 7KB C3 H5 SING N N 28 7KB C8 H6 SING N N 29 7KB C7 H7 SING N N 30 7KB C14 H8 SING N N 31 7KB C14 H9 SING N N 32 7KB C13 H10 SING N N 33 7KB C13 H11 SING N N 34 7KB N2 H12 SING N N 35 7KB C12 H14 SING N N 36 7KB C12 H15 SING N N 37 7KB C11 H16 SING N N 38 7KB C11 H17 SING N N 39 7KB C H18 SING N N 40 7KB C H19 SING N N 41 7KB C H20 SING N N 42 # 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 7KB InChI InChI 1.03 "InChI=1S/C15H19N3O2S/c1-12-10-17-11-13-4-2-5-14(15(12)13)21(19,20)18-8-3-6-16-7-9-18/h2,4-5,10-11,16H,3,6-9H2,1H3" 7KB InChIKey InChI 1.03 UGJIFGVOVGCXQP-UHFFFAOYSA-N 7KB SMILES_CANONICAL CACTVS 3.385 "Cc1cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3" 7KB SMILES CACTVS 3.385 "Cc1cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3" 7KB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3" 7KB SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3" # 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 7KB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7KB "Create component" 2016-11-04 EBI 7KB "Initial release" 2018-06-06 RCSB #