data_7K7 # _chem_comp.id 7K7 _chem_comp.name "5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 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 2016-11-03 _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 306.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7K7 _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 5M71 _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 7K7 C2 C1 C 0 1 N N N -9.466 23.679 -27.651 4.185 1.126 0.153 C2 7K7 1 7K7 O1 O1 O 0 1 N N N -13.145 26.015 -26.746 0.359 0.428 -2.106 O1 7K7 2 7K7 C9 C2 C 0 1 Y N N -16.654 22.881 -24.694 -3.663 -1.385 0.554 C9 7K7 3 7K7 C10 C3 C 0 1 Y N N -15.857 22.191 -25.560 -2.822 -2.405 0.227 C10 7K7 4 7K7 C4 C4 C 0 1 N N R -12.491 23.125 -29.091 1.846 -0.792 1.208 C4 7K7 5 7K7 C3 C5 C 0 1 N N N -11.013 22.719 -29.415 3.307 -0.523 1.610 C3 7K7 6 7K7 C8 C6 C 0 1 Y N N -16.648 24.298 -24.672 -3.244 -0.058 0.370 C8 7K7 7 7K7 C7 C7 C 0 1 Y N N -15.822 25.005 -25.588 -1.947 0.197 -0.148 C7 7K7 8 7K7 C6 C8 C 0 1 Y N N -14.979 24.229 -26.442 -1.106 -0.879 -0.468 C6 7K7 9 7K7 C5 C9 C 0 1 N N N -13.247 21.808 -29.103 0.944 -0.544 2.419 C5 7K7 10 7K7 S S1 S 0 1 N N N -13.790 24.981 -27.494 0.504 -0.584 -1.118 S 7K7 11 7K7 O O2 O 0 1 N N N -14.431 25.291 -28.729 1.067 -1.860 -1.390 O 7K7 12 7K7 N N1 N 0 1 N N N -12.646 23.840 -27.799 1.411 0.079 0.099 N 7K7 13 7K7 N1 N2 N 1 1 N N N -9.980 23.730 -29.053 4.101 -0.307 0.416 N1 7K7 14 7K7 C1 C10 C 0 1 N N N -10.472 24.196 -26.644 3.102 1.666 -0.694 C1 7K7 15 7K7 C C11 C 0 1 N N N -11.770 23.420 -26.688 1.742 1.488 0.028 C 7K7 16 7K7 C11 C12 C 0 1 Y N N -15.010 22.862 -26.427 -1.551 -2.154 -0.287 C11 7K7 17 7K7 C12 C13 C 0 1 Y N N -17.415 25.068 -23.769 -4.069 1.034 0.683 C12 7K7 18 7K7 N2 N3 N 0 1 Y N N -17.424 26.393 -23.739 -3.634 2.258 0.493 N2 7K7 19 7K7 C13 C14 C 0 1 Y N N -16.666 27.039 -24.641 -2.428 2.524 0.011 C13 7K7 20 7K7 C14 C15 C 0 1 Y N N -15.875 26.419 -25.559 -1.552 1.536 -0.323 C14 7K7 21 7K7 H1 H1 H 0 1 N N N -9.223 22.635 -27.402 4.170 1.653 1.107 H1 7K7 22 7K7 H2 H2 H 0 1 N N N -8.556 24.293 -27.587 5.138 1.329 -0.336 H2 7K7 23 7K7 H3 H3 H 0 1 N N N -17.298 22.340 -24.016 -4.646 -1.596 0.947 H3 7K7 24 7K7 H4 H4 H 0 1 N N N -15.887 21.111 -25.570 -3.145 -3.426 0.369 H4 7K7 25 7K7 H5 H5 H 0 1 N N N -12.864 23.760 -29.908 1.748 -1.833 0.900 H5 7K7 26 7K7 H6 H6 H 0 1 N N N -10.788 21.792 -28.867 3.353 0.363 2.243 H6 7K7 27 7K7 H7 H7 H 0 1 N N N -10.941 22.533 -30.497 3.697 -1.382 2.156 H7 7K7 28 7K7 H8 H8 H 0 1 N N N -14.309 21.992 -28.883 -0.090 -0.756 2.151 H8 7K7 29 7K7 H9 H9 H 0 1 N N N -13.154 21.341 -30.095 1.249 -1.195 3.238 H9 7K7 30 7K7 H10 H10 H 0 1 N N N -12.826 21.137 -28.340 1.033 0.497 2.730 H10 7K7 31 7K7 H11 H11 H 0 1 N N N -9.201 23.604 -29.668 3.665 -0.770 -0.367 H11 7K7 32 7K7 H13 H13 H 0 1 N N N -10.041 24.110 -25.636 3.279 2.726 -0.878 H13 7K7 33 7K7 H14 H14 H 0 1 N N N -10.683 25.253 -26.864 3.082 1.131 -1.643 H14 7K7 34 7K7 H15 H15 H 0 1 N N N -12.305 23.575 -25.740 0.965 2.016 -0.526 H15 7K7 35 7K7 H16 H16 H 0 1 N N N -11.538 22.351 -26.807 1.810 1.896 1.036 H16 7K7 36 7K7 H17 H17 H 0 1 N N N -14.371 22.303 -27.094 -0.903 -2.982 -0.533 H17 7K7 37 7K7 H18 H18 H 0 1 N N N -18.034 24.543 -23.057 -5.060 0.868 1.078 H18 7K7 38 7K7 H19 H19 H 0 1 N N N -16.686 28.119 -24.637 -2.131 3.554 -0.121 H19 7K7 39 7K7 H20 H20 H 0 1 N N N -15.293 27.001 -26.259 -0.575 1.775 -0.714 H20 7K7 40 7K7 H12 H12 H 0 1 N N N -10.376 24.636 -29.199 5.029 -0.679 0.556 H12 7K7 41 # 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 7K7 C3 C4 SING N N 1 7K7 C3 N1 SING N N 2 7K7 C5 C4 SING N N 3 7K7 C4 N SING N N 4 7K7 N1 C2 SING N N 5 7K7 O S DOUB N N 6 7K7 N S SING N N 7 7K7 N C SING N N 8 7K7 C2 C1 SING N N 9 7K7 S O1 DOUB N N 10 7K7 S C6 SING N N 11 7K7 C C1 SING N N 12 7K7 C6 C11 DOUB Y N 13 7K7 C6 C7 SING Y N 14 7K7 C11 C10 SING Y N 15 7K7 C7 C14 DOUB Y N 16 7K7 C7 C8 SING Y N 17 7K7 C10 C9 DOUB Y N 18 7K7 C14 C13 SING Y N 19 7K7 C9 C8 SING Y N 20 7K7 C8 C12 DOUB Y N 21 7K7 C13 N2 DOUB Y N 22 7K7 C12 N2 SING Y N 23 7K7 C2 H1 SING N N 24 7K7 C2 H2 SING N N 25 7K7 C9 H3 SING N N 26 7K7 C10 H4 SING N N 27 7K7 C4 H5 SING N N 28 7K7 C3 H6 SING N N 29 7K7 C3 H7 SING N N 30 7K7 C5 H8 SING N N 31 7K7 C5 H9 SING N N 32 7K7 C5 H10 SING N N 33 7K7 N1 H11 SING N N 34 7K7 C1 H13 SING N N 35 7K7 C1 H14 SING N N 36 7K7 C H15 SING N N 37 7K7 C H16 SING N N 38 7K7 C11 H17 SING N N 39 7K7 C12 H18 SING N N 40 7K7 C13 H19 SING N N 41 7K7 C14 H20 SING N N 42 7K7 N1 H12 SING N N 43 # 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 7K7 InChI InChI 1.03 "InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/p+1/t12-/m1/s1" 7K7 InChIKey InChI 1.03 DSOQHHGSXZTTAQ-GFCCVEGCSA-O 7K7 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23" 7K7 SMILES CACTVS 3.385 "C[CH]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23" 7K7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3" 7K7 SMILES "OpenEye OEToolkits" 2.0.6 "CC1C[NH2+]CCCN1S(=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 7K7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]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 7K7 "Create component" 2016-11-03 EBI 7K7 "Initial release" 2018-06-06 RCSB #