data_9K6 # _chem_comp.id 9K6 _chem_comp.name "5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]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 "1-(5-Isoquinolinylsulfonyl)-7-methylhomopiperazin" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 9K6 _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 5M75 _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 9K6 C6 C1 C 0 1 Y N N -14.545 -24.670 26.302 -0.525 -1.173 0.221 C6 9K6 1 9K6 C4 C2 C 0 1 N N N -11.534 -24.306 30.059 1.268 2.525 0.288 C4 9K6 2 9K6 C2 C3 C 0 1 N N N -9.751 -23.975 27.536 1.561 0.391 -2.123 C2 9K6 3 9K6 C8 C4 C 0 1 Y N N -16.317 -24.482 24.634 -2.720 -0.336 -0.432 C8 9K6 4 9K6 C10 C5 C 0 1 Y N N -16.484 -27.200 24.348 -2.340 1.916 1.067 C10 9K6 5 9K6 C13 C6 C 0 1 Y N N -15.345 -22.512 25.651 -1.936 -2.440 -1.249 C13 9K6 6 9K6 C1 C7 C 0 1 N N N -11.250 -23.468 25.651 2.797 -1.477 -1.036 C1 9K6 7 9K6 O1 O1 O 0 1 N N N -14.057 -25.983 28.471 0.632 -0.511 2.402 O1 9K6 8 9K6 S S1 S 0 1 N N N -13.393 -25.598 27.268 0.984 -0.995 1.113 S 9K6 9 9K6 O O2 O 0 1 N N N -12.808 -26.591 26.426 1.715 -2.195 0.907 O 9K6 10 9K6 N N1 N 0 1 N N N -12.192 -24.582 27.671 1.848 0.212 0.380 N 9K6 11 9K6 C5 C8 C 0 1 N N N -12.296 -23.738 28.879 2.034 1.539 1.058 C5 9K6 12 9K6 C3 C9 C 0 1 N N N -10.042 -24.109 29.971 1.682 2.623 -1.176 C3 9K6 13 9K6 N1 N2 N 0 1 N N N -9.406 -24.682 28.768 0.852 1.675 -1.873 N1 9K6 14 9K6 C C10 C 0 1 N N S -10.997 -24.430 26.798 2.435 0.004 -0.909 C 9K6 15 9K6 C14 C11 C 0 1 Y N N -14.490 -23.305 26.402 -0.748 -2.283 -0.536 C14 9K6 16 9K6 C12 C12 C 0 1 Y N N -16.239 -23.074 24.779 -2.914 -1.493 -1.202 C12 9K6 17 9K6 C9 C13 C 0 1 Y N N -17.185 -25.123 23.721 -3.693 0.673 -0.345 C9 9K6 18 9K6 N2 N3 N 0 1 Y N N -17.264 -26.437 23.568 -3.466 1.738 0.388 N2 9K6 19 9K6 C11 C14 C 0 1 Y N N -15.609 -26.709 25.271 -1.338 0.994 1.052 C11 9K6 20 9K6 C7 C15 C 0 1 Y N N -15.480 -25.313 25.425 -1.508 -0.175 0.288 C7 9K6 21 9K6 H1 H1 H 0 1 N N N -11.895 -23.815 30.974 0.213 2.257 0.333 H1 9K6 22 9K6 H2 H2 H 0 1 N N N -11.739 -25.385 30.117 1.397 3.503 0.751 H2 9K6 23 9K6 H3 H3 H 0 1 N N N -8.901 -24.080 26.846 0.827 -0.395 -2.303 H3 9K6 24 9K6 H4 H4 H 0 1 N N N -9.887 -22.914 27.791 2.196 0.496 -3.003 H4 9K6 25 9K6 H5 H5 H 0 1 N N N -16.554 -28.272 24.238 -2.217 2.816 1.651 H5 9K6 26 9K6 H6 H6 H 0 1 N N N -15.305 -21.438 25.755 -2.086 -3.330 -1.842 H6 9K6 27 9K6 H7 H7 H 0 1 N N N -12.151 -23.780 25.102 3.396 -1.630 -1.934 H7 9K6 28 9K6 H8 H8 H 0 1 N N N -11.397 -22.453 26.049 3.369 -1.787 -0.161 H8 9K6 29 9K6 H9 H9 H 0 1 N N N -10.386 -23.473 24.971 1.885 -2.070 -1.102 H9 9K6 30 9K6 H10 H10 H 0 1 N N N -11.893 -22.741 28.647 3.089 1.810 1.064 H10 9K6 31 9K6 H11 H11 H 0 1 N N N -13.357 -23.649 29.156 1.656 1.491 2.080 H11 9K6 32 9K6 H12 H12 H 0 1 N N N -9.584 -24.577 30.855 1.501 3.630 -1.553 H12 9K6 33 9K6 H13 H13 H 0 1 N N N -9.840 -23.028 29.982 2.734 2.362 -1.290 H13 9K6 34 9K6 H14 H14 H 0 1 N N N -9.697 -25.635 28.679 0.499 2.067 -2.733 H14 9K6 35 9K6 H16 H16 H 0 1 N N N -10.777 -25.414 26.358 3.358 0.582 -0.957 H16 9K6 36 9K6 H17 H17 H 0 1 N N N -13.777 -22.844 27.069 0.007 -3.054 -0.586 H17 9K6 37 9K6 H18 H18 H 0 1 N N N -16.890 -22.439 24.197 -3.831 -1.631 -1.755 H18 9K6 38 9K6 H19 H19 H 0 1 N N N -17.824 -24.503 23.110 -4.625 0.574 -0.880 H19 9K6 39 9K6 H20 H20 H 0 1 N N N -15.021 -27.382 25.878 -0.430 1.160 1.612 H20 9K6 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 9K6 N2 C9 DOUB Y N 1 9K6 N2 C10 SING Y N 2 9K6 C9 C8 SING Y N 3 9K6 C10 C11 DOUB Y N 4 9K6 C8 C12 DOUB Y N 5 9K6 C8 C7 SING Y N 6 9K6 C12 C13 SING Y N 7 9K6 C11 C7 SING Y N 8 9K6 C7 C6 DOUB Y N 9 9K6 C13 C14 DOUB Y N 10 9K6 C1 C SING N N 11 9K6 C6 C14 SING Y N 12 9K6 C6 S SING N N 13 9K6 O S DOUB N N 14 9K6 C C2 SING N N 15 9K6 C N SING N N 16 9K6 S N SING N N 17 9K6 S O1 DOUB N N 18 9K6 C2 N1 SING N N 19 9K6 N C5 SING N N 20 9K6 N1 C3 SING N N 21 9K6 C5 C4 SING N N 22 9K6 C3 C4 SING N N 23 9K6 C4 H1 SING N N 24 9K6 C4 H2 SING N N 25 9K6 C2 H3 SING N N 26 9K6 C2 H4 SING N N 27 9K6 C10 H5 SING N N 28 9K6 C13 H6 SING N N 29 9K6 C1 H7 SING N N 30 9K6 C1 H8 SING N N 31 9K6 C1 H9 SING N N 32 9K6 C5 H10 SING N N 33 9K6 C5 H11 SING N N 34 9K6 C3 H12 SING N N 35 9K6 C3 H13 SING N N 36 9K6 N1 H14 SING N N 37 9K6 C H16 SING N N 38 9K6 C14 H17 SING N N 39 9K6 C12 H18 SING N N 40 9K6 C9 H19 SING N N 41 9K6 C11 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 9K6 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/t12-/m0/s1" 9K6 InChIKey InChI 1.03 DSOQHHGSXZTTAQ-LBPRGKRZSA-N 9K6 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23" 9K6 SMILES CACTVS 3.385 "C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23" 9K6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CNCCCN1S(=O)(=O)c2cccc3c2ccnc3" 9K6 SMILES "OpenEye OEToolkits" 2.0.6 "CC1CNCCCN1S(=O)(=O)c2cccc3c2ccnc3" # _pdbx_chem_comp_identifier.comp_id 9K6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "5-[[(2~{S})-2-methyl-1,4-diazepan-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 9K6 "Create component" 2016-12-03 EBI 9K6 "Initial release" 2018-06-06 RCSB 9K6 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9K6 _pdbx_chem_comp_synonyms.name "1-(5-Isoquinolinylsulfonyl)-7-methylhomopiperazin" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##