data_RZ8 # _chem_comp.id RZ8 _chem_comp.name N-hexyl-4-sulfamoylbenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-17 _chem_comp.pdbx_modified_date 2011-08-05 _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 284.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RZ8 _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 3RZ8 _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 RZ8 S S S 0 1 N N N 15.016 0.967 16.878 -4.942 0.670 -0.086 S RZ8 1 RZ8 "N'" "N'" N 0 1 N N N 18.452 5.662 13.474 1.749 -0.451 -0.009 "N'" RZ8 2 RZ8 "O'" "O'" O 0 1 N N N 16.492 6.725 13.598 0.948 -2.522 0.041 "O'" RZ8 3 RZ8 C1 C1 C 0 1 Y N N 16.649 4.587 14.647 -0.669 -0.836 -0.022 C1 RZ8 4 RZ8 C2 C2 C 0 1 Y N N 14.764 3.363 15.565 -3.030 -1.276 -0.027 C2 RZ8 5 RZ8 C3 C3 C 0 1 Y N N 15.255 4.447 14.852 -1.731 -1.742 -0.007 C3 RZ8 6 RZ8 C4 C4 C 0 1 Y N N 15.630 2.325 16.080 -3.280 0.084 -0.061 C4 RZ8 7 RZ8 C5 C5 C 0 1 Y N N 17.529 3.554 15.049 -0.928 0.535 -0.057 C5 RZ8 8 RZ8 C6 C6 C 0 1 Y N N 17.011 2.488 15.801 -2.231 0.987 -0.076 C6 RZ8 9 RZ8 C7 C7 C 0 1 N N N 17.200 5.731 13.871 0.725 -1.328 0.006 C7 RZ8 10 RZ8 "C1'" "C1'" C 0 1 N N N 19.023 6.734 12.623 3.131 -0.938 0.018 "C1'" RZ8 11 RZ8 O1S O1S O 0 1 N N N 13.594 1.009 16.705 -4.901 1.968 -0.662 O1S RZ8 12 RZ8 "C2'" "C2'" C 0 1 N N N 20.167 7.218 13.439 4.091 0.252 -0.005 "C2'" RZ8 13 RZ8 O2S O2S O 0 1 N N N 15.557 1.034 18.204 -5.732 -0.388 -0.610 O2S RZ8 14 RZ8 "C3'" "C3'" C 0 1 N N N 19.673 8.343 14.294 5.534 -0.256 0.023 "C3'" RZ8 15 RZ8 N3S N3S N 0 1 N N N 15.673 -0.298 16.156 -5.415 0.871 1.488 N3S RZ8 16 RZ8 "C4'" "C4'" C 0 1 N N N 19.845 9.551 13.388 6.495 0.934 -0.001 "C4'" RZ8 17 RZ8 "C5'" "C5'" C 0 1 N N N 19.479 10.834 14.117 7.938 0.426 0.027 "C5'" RZ8 18 RZ8 "C6'" "C6'" C 0 1 N N N 19.095 11.958 13.149 8.899 1.617 0.004 "C6'" RZ8 19 RZ8 "HN'" "HN'" H 0 1 N N N 19.020 4.885 13.746 1.571 0.502 -0.037 "HN'" RZ8 20 RZ8 H2 H2 H 0 1 N N N 13.701 3.292 15.741 -3.853 -1.975 -0.015 H2 RZ8 21 RZ8 H3 H3 H 0 1 N N N 14.574 5.184 14.453 -1.537 -2.803 0.021 H3 RZ8 22 RZ8 H5 H5 H 0 1 N N N 18.575 3.585 14.783 -0.111 1.240 -0.068 H5 RZ8 23 RZ8 H6 H6 H 0 1 N N N 17.701 1.753 16.188 -2.434 2.047 -0.104 H6 RZ8 24 RZ8 "H1'" "H1'" H 0 1 N N N 19.351 6.350 11.646 3.294 -1.519 0.926 "H1'" RZ8 25 RZ8 "H1'A" "H1'A" H 0 0 N N N 18.293 7.533 12.426 3.311 -1.568 -0.853 "H1'A" RZ8 26 RZ8 "H2'" "H2'" H 0 1 N N N 20.551 6.404 14.071 3.928 0.833 -0.914 "H2'" RZ8 27 RZ8 "H2'A" "H2'A" H 0 0 N N N 20.976 7.570 12.783 3.911 0.882 0.866 "H2'A" RZ8 28 RZ8 "H3'" "H3'" H 0 1 N N N 18.623 8.201 14.590 5.697 -0.836 0.931 "H3'" RZ8 29 RZ8 "H3'A" "H3'A" H 0 0 N N N 20.259 8.440 15.220 5.715 -0.886 -0.848 "H3'A" RZ8 30 RZ8 HN3S HN3S H 0 0 N N N 15.344 -1.137 16.589 -4.798 0.669 2.209 HN3S RZ8 31 RZ8 HN3A HN3A H 0 0 N N N 15.418 -0.300 15.189 -6.308 1.190 1.689 HN3A RZ8 32 RZ8 "H4'" "H4'" H 0 1 N N N 20.895 9.610 13.066 6.332 1.515 -0.909 "H4'" RZ8 33 RZ8 "H4'A" "H4'A" H 0 0 N N N 19.189 9.438 12.512 6.315 1.564 0.870 "H4'A" RZ8 34 RZ8 "H5'" "H5'" H 0 1 N N N 18.622 10.631 14.776 8.101 -0.154 0.935 "H5'" RZ8 35 RZ8 "H5'A" "H5'A" H 0 0 N N N 20.347 11.161 14.708 8.118 -0.204 -0.844 "H5'A" RZ8 36 RZ8 "H6'" "H6'" H 0 1 N N N 18.839 12.863 13.720 9.927 1.254 0.023 "H6'" RZ8 37 RZ8 "H6'A" "H6'A" H 0 0 N N N 19.943 12.173 12.482 8.736 2.197 -0.905 "H6'A" RZ8 38 RZ8 "H6'B" "H6'B" H 0 0 N N N 18.227 11.645 12.550 8.718 2.246 0.875 "H6'B" RZ8 39 # 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 RZ8 C4 S SING N N 1 RZ8 N3S S SING N N 2 RZ8 O1S S DOUB N N 3 RZ8 S O2S DOUB N N 4 RZ8 "C1'" "N'" SING N N 5 RZ8 "N'" C7 SING N N 6 RZ8 "N'" "HN'" SING N N 7 RZ8 "O'" C7 DOUB N N 8 RZ8 C7 C1 SING N N 9 RZ8 C1 C3 DOUB Y N 10 RZ8 C1 C5 SING Y N 11 RZ8 C3 C2 SING Y N 12 RZ8 C2 C4 DOUB Y N 13 RZ8 C2 H2 SING N N 14 RZ8 C3 H3 SING N N 15 RZ8 C6 C4 SING Y N 16 RZ8 C5 C6 DOUB Y N 17 RZ8 C5 H5 SING N N 18 RZ8 C6 H6 SING N N 19 RZ8 "C1'" "C2'" SING N N 20 RZ8 "C1'" "H1'" SING N N 21 RZ8 "C1'" "H1'A" SING N N 22 RZ8 "C2'" "C3'" SING N N 23 RZ8 "C2'" "H2'" SING N N 24 RZ8 "C2'" "H2'A" SING N N 25 RZ8 "C4'" "C3'" SING N N 26 RZ8 "C3'" "H3'" SING N N 27 RZ8 "C3'" "H3'A" SING N N 28 RZ8 N3S HN3S SING N N 29 RZ8 N3S HN3A SING N N 30 RZ8 "C4'" "C5'" SING N N 31 RZ8 "C4'" "H4'" SING N N 32 RZ8 "C4'" "H4'A" SING N N 33 RZ8 "C6'" "C5'" SING N N 34 RZ8 "C5'" "H5'" SING N N 35 RZ8 "C5'" "H5'A" SING N N 36 RZ8 "C6'" "H6'" SING N N 37 RZ8 "C6'" "H6'A" SING N N 38 RZ8 "C6'" "H6'B" SING N N 39 # 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 RZ8 SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(C(=O)NCCCCCC)cc1" RZ8 SMILES_CANONICAL CACTVS 3.370 "CCCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O" RZ8 SMILES CACTVS 3.370 "CCCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O" RZ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N" RZ8 SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N" RZ8 InChI InChI 1.03 "InChI=1S/C13H20N2O3S/c1-2-3-4-5-10-15-13(16)11-6-8-12(9-7-11)19(14,17)18/h6-9H,2-5,10H2,1H3,(H,15,16)(H2,14,17,18)" RZ8 InChIKey InChI 1.03 KLHBIQFDNTURJX-UHFFFAOYSA-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 RZ8 "SYSTEMATIC NAME" ACDLabs 12.01 N-hexyl-4-sulfamoylbenzamide RZ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 N-hexyl-4-sulfamoyl-benzamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RZ8 "Create component" 2011-05-17 RCSB RZ8 "Modify aromatic_flag" 2011-06-04 RCSB RZ8 "Modify descriptor" 2011-06-04 RCSB #