data_4KB # _chem_comp.id 4KB _chem_comp.name "4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-27 _chem_comp.pdbx_modified_date 2015-08-21 _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 348.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KB _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 4Z1K _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 4KB C3 C1 C 0 1 Y N N 18.582 11.000 11.618 -2.776 -1.442 0.652 C3 4KB 1 4KB C4 C2 C 0 1 Y N N 18.552 9.928 12.501 -2.618 -0.072 0.482 C4 4KB 2 4KB C9 C3 C 0 1 N N N 16.465 7.192 13.155 -0.073 2.420 0.098 C9 4KB 3 4KB C10 C4 C 0 1 Y N N 16.201 6.065 14.093 1.110 1.536 0.034 C10 4KB 4 4KB C5 C5 C 0 1 N N N 17.908 8.710 11.978 -1.372 0.565 1.044 C5 4KB 5 4KB C6 C6 C 0 1 N N N 18.724 7.597 13.996 -2.465 2.770 0.546 C6 4KB 6 4KB C7 C7 C 0 1 N N N 19.043 8.886 14.699 -3.470 2.137 -0.416 C7 4KB 7 4KB C8 C8 C 0 1 Y N N 19.101 10.025 13.778 -3.589 0.656 -0.168 C8 4KB 8 4KB O O1 O 0 1 N N N 15.482 7.468 12.421 0.016 3.581 -0.250 O 4KB 9 4KB C11 C9 C 0 1 Y N N 17.060 4.970 14.196 1.932 1.545 -1.095 C11 4KB 10 4KB C12 C10 C 0 1 Y N N 16.723 3.907 15.047 3.034 0.718 -1.149 C12 4KB 11 4KB C15 C11 C 0 1 Y N N 15.069 6.084 14.838 1.414 0.692 1.103 C15 4KB 12 4KB C14 C12 C 0 1 Y N N 14.731 5.023 15.645 2.520 -0.131 1.036 C14 4KB 13 4KB C13 C13 C 0 1 Y N N 15.552 3.892 15.795 3.327 -0.120 -0.088 C13 4KB 14 4KB S S1 S 0 1 N N N 15.057 2.603 16.819 4.736 -1.174 -0.165 S 4KB 15 4KB N1 N1 N 0 1 N N N 15.628 1.272 16.207 6.014 -0.331 0.467 N1 4KB 16 4KB O1 O2 O 0 1 N N N 13.651 2.657 16.798 4.483 -2.249 0.729 O1 4KB 17 4KB O2 O3 O 0 1 N N N 15.653 2.841 18.090 5.022 -1.362 -1.544 O2 4KB 18 4KB N N2 N 0 1 N N N 17.681 7.750 13.061 -1.250 1.938 0.543 N 4KB 19 4KB C18 C14 C 0 1 Y N N 19.717 11.203 14.214 -4.730 0.016 -0.637 C18 4KB 20 4KB C17 C15 C 0 1 Y N N 19.756 12.288 13.330 -4.894 -1.346 -0.466 C17 4KB 21 4KB O17 O4 O 0 1 N N N 20.385 13.426 13.825 -6.015 -1.963 -0.928 O17 4KB 22 4KB C16 C16 C 0 1 Y N N 19.185 12.176 12.046 -3.907 -2.083 0.182 C16 4KB 23 4KB O16 O5 O 0 1 N N N 19.226 13.263 11.176 -4.054 -3.424 0.352 O16 4KB 24 4KB H1 H1 H 0 1 N N N 18.151 10.922 10.631 -2.006 -2.012 1.151 H1 4KB 25 4KB H2 H2 H 0 1 N N N 16.943 8.977 11.522 -1.432 0.581 2.132 H2 4KB 26 4KB H3 H3 H 0 1 N N N 18.559 8.253 11.218 -0.500 -0.011 0.738 H3 4KB 27 4KB H4 H4 H 0 1 N N N 18.423 6.849 14.745 -2.222 3.779 0.213 H4 4KB 28 4KB H5 H5 H 0 1 N N N 19.624 7.247 13.470 -2.887 2.804 1.550 H5 4KB 29 4KB H6 H6 H 0 1 N N N 20.018 8.785 15.197 -4.445 2.603 -0.274 H6 4KB 30 4KB H7 H7 H 0 1 N N N 18.265 9.080 15.452 -3.139 2.303 -1.441 H7 4KB 31 4KB H8 H8 H 0 1 N N N 17.976 4.941 13.625 1.704 2.199 -1.924 H8 4KB 32 4KB H9 H9 H 0 1 N N N 17.399 3.068 15.124 3.671 0.725 -2.022 H9 4KB 33 4KB H10 H10 H 0 1 N N N 14.421 6.947 14.797 0.785 0.683 1.981 H10 4KB 34 4KB H11 H11 H 0 1 N N N 13.797 5.060 16.186 2.756 -0.784 1.863 H11 4KB 35 4KB H12 H12 H 0 1 N N N 15.358 0.498 16.780 6.733 -0.804 0.914 H12 4KB 36 4KB H13 H13 H 0 1 N N N 15.264 1.146 15.284 6.043 0.635 0.389 H13 4KB 37 4KB H14 H14 H 0 1 N N N 20.149 11.273 15.201 -5.496 0.588 -1.140 H14 4KB 38 4KB H15 H15 H 0 1 N N N 20.688 13.261 14.710 -5.939 -2.287 -1.836 H15 4KB 39 4KB H16 H16 H 0 1 N N N 19.664 13.992 11.599 -4.499 -3.670 1.174 H16 4KB 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 4KB O16 C16 SING N N 1 4KB C3 C16 DOUB Y N 2 4KB C3 C4 SING Y N 3 4KB C5 C4 SING N N 4 4KB C5 N SING N N 5 4KB C16 C17 SING Y N 6 4KB O C9 DOUB N N 7 4KB C4 C8 DOUB Y N 8 4KB N C9 SING N N 9 4KB N C6 SING N N 10 4KB C9 C10 SING N N 11 4KB C17 O17 SING N N 12 4KB C17 C18 DOUB Y N 13 4KB C8 C18 SING Y N 14 4KB C8 C7 SING N N 15 4KB C6 C7 SING N N 16 4KB C10 C11 DOUB Y N 17 4KB C10 C15 SING Y N 18 4KB C11 C12 SING Y N 19 4KB C15 C14 DOUB Y N 20 4KB C12 C13 DOUB Y N 21 4KB C14 C13 SING Y N 22 4KB C13 S SING N N 23 4KB N1 S SING N N 24 4KB O1 S DOUB N N 25 4KB S O2 DOUB N N 26 4KB C3 H1 SING N N 27 4KB C5 H2 SING N N 28 4KB C5 H3 SING N N 29 4KB C6 H4 SING N N 30 4KB C6 H5 SING N N 31 4KB C7 H6 SING N N 32 4KB C7 H7 SING N N 33 4KB C11 H8 SING N N 34 4KB C12 H9 SING N N 35 4KB C15 H10 SING N N 36 4KB C14 H11 SING N N 37 4KB N1 H12 SING N N 38 4KB N1 H13 SING N N 39 4KB C18 H14 SING N N 40 4KB O17 H15 SING N N 41 4KB O16 H16 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 4KB SMILES ACDLabs 12.01 "c1c(c(cc3c1CN(C(c2ccc(cc2)S(=O)(N)=O)=O)CC3)O)O" 4KB InChI InChI 1.03 "InChI=1S/C16H16N2O5S/c17-24(22,23)13-3-1-10(2-4-13)16(21)18-6-5-11-7-14(19)15(20)8-12(11)9-18/h1-4,7-8,19-20H,5-6,9H2,(H2,17,22,23)" 4KB InChIKey InChI 1.03 IPKFBGPSWRSLEJ-UHFFFAOYSA-N 4KB SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3C2" 4KB SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3C2" 4KB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)N2CCc3cc(c(cc3C2)O)O)S(=O)(=O)N" 4KB SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)N2CCc3cc(c(cc3C2)O)O)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 4KB "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide" 4KB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[[6,7-bis(oxidanyl)-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4KB "Create component" 2015-03-27 EBI 4KB "Initial release" 2015-08-26 RCSB #