data_7CB # _chem_comp.id 7CB _chem_comp.name isoquinoline-5-sulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-05 _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 208.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CB _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 5M0C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 7CB O1 O1 O 0 1 N N N -27.953 10.828 5.570 3.032 0.721 -0.068 O1 7CB 1 7CB S S1 S 0 1 N N N -27.683 9.933 4.482 2.005 -0.262 -0.095 S 7CB 2 7CB O O2 O 0 1 N N N -26.478 10.132 3.720 1.878 -1.224 -1.132 O 7CB 3 7CB N1 N1 N 0 1 N N N -27.638 8.439 5.082 2.136 -1.113 1.320 N1 7CB 4 7CB C7 C1 C 0 1 Y N N -29.035 10.010 3.334 0.477 0.614 -0.037 C7 7CB 5 7CB C8 C2 C 0 1 Y N N -28.721 10.065 2.001 0.467 1.976 -0.016 C8 7CB 6 7CB C C3 C 0 1 Y N N -29.722 10.068 1.046 -0.733 2.684 0.023 C 7CB 7 7CB C6 C4 C 0 1 Y N N -30.397 9.961 3.772 -0.738 -0.086 -0.019 C6 7CB 8 7CB C2 C5 C 0 1 Y N N -31.407 9.953 2.770 -1.960 0.634 0.027 C2 7CB 9 7CB C1 C6 C 0 1 Y N N -31.033 10.004 1.405 -1.931 2.038 0.043 C1 7CB 10 7CB C5 C7 C 0 1 Y N N -30.813 9.912 5.126 -0.795 -1.491 -0.045 C5 7CB 11 7CB C4 C8 C 0 1 Y N N -32.148 9.863 5.414 -2.015 -2.096 -0.025 C4 7CB 12 7CB N N2 N 0 1 Y N N -33.118 9.851 4.489 -3.142 -1.399 0.018 N 7CB 13 7CB C3 C9 C 0 1 Y N N -32.754 9.888 3.209 -3.165 -0.087 0.045 C3 7CB 14 7CB H1 H1 H 0 1 N N N -26.884 8.364 5.734 2.881 -0.947 1.918 H1 7CB 15 7CB H2 H2 H 0 1 N N N -28.501 8.240 5.546 1.467 -1.777 1.550 H2 7CB 16 7CB H3 H3 H 0 1 N N N -27.686 10.106 1.694 1.402 2.515 -0.030 H3 7CB 17 7CB H4 H4 H 0 1 N N N -29.459 10.122 -0.000 -0.712 3.764 0.039 H4 7CB 18 7CB H5 H5 H 0 1 N N N -31.796 9.992 0.641 -2.853 2.601 0.074 H5 7CB 19 7CB H6 H6 H 0 1 N N N -30.083 9.913 5.922 0.111 -2.079 -0.081 H6 7CB 20 7CB H7 H7 H 0 1 N N N -32.440 9.832 6.453 -2.066 -3.175 -0.045 H7 7CB 21 7CB H8 H8 H 0 1 N N N -33.531 9.867 2.460 -4.109 0.437 0.080 H8 7CB 22 # 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 7CB C C1 DOUB Y N 1 7CB C C8 SING Y N 2 7CB C1 C2 SING Y N 3 7CB C8 C7 DOUB Y N 4 7CB C2 C3 DOUB Y N 5 7CB C2 C6 SING Y N 6 7CB C3 N SING Y N 7 7CB C7 C6 SING Y N 8 7CB C7 S SING N N 9 7CB O S DOUB N N 10 7CB C6 C5 DOUB Y N 11 7CB S N1 SING N N 12 7CB S O1 DOUB N N 13 7CB N C4 DOUB Y N 14 7CB C5 C4 SING Y N 15 7CB N1 H1 SING N N 16 7CB N1 H2 SING N N 17 7CB C8 H3 SING N N 18 7CB C H4 SING N N 19 7CB C1 H5 SING N N 20 7CB C5 H6 SING N N 21 7CB C4 H7 SING N N 22 7CB C3 H8 SING N N 23 # 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 7CB InChI InChI 1.03 "InChI=1S/C9H8N2O2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H2,10,12,13)" 7CB InChIKey InChI 1.03 BFIWZEKPARJYJE-UHFFFAOYSA-N 7CB SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1cccc2cnccc12" 7CB SMILES CACTVS 3.385 "N[S](=O)(=O)c1cccc2cnccc12" 7CB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cnccc2c(c1)S(=O)(=O)N" 7CB SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2cnccc2c(c1)S(=O)(=O)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 7CB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 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 7CB "Create component" 2016-10-05 RCSB 7CB "Initial release" 2018-06-06 RCSB #