data_RZ5 # _chem_comp.id RZ5 _chem_comp.name N-pentyl-4-sulfamoylbenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 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 2011-05-16 _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 270.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RZ5 _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 3RZ5 _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 RZ5 S S S 0 1 N N N 15.043 0.977 16.878 -4.508 -0.537 -0.086 S RZ5 1 RZ5 "N'" "N'" N 0 1 N N N 18.554 5.750 13.597 2.230 0.254 -0.009 "N'" RZ5 2 RZ5 "O'" "O'" O 0 1 N N N 16.466 6.691 13.584 1.531 2.362 0.041 "O'" RZ5 3 RZ5 C1 C1 C 0 1 Y N N 16.672 4.579 14.646 -0.166 0.757 -0.022 C1 RZ5 4 RZ5 C2 C2 C 0 1 Y N N 17.012 2.457 15.798 -1.817 -0.987 -0.076 C2 RZ5 5 RZ5 C3 C3 C 0 1 Y N N 17.526 3.563 15.085 -0.493 -0.599 -0.056 C3 RZ5 6 RZ5 C4 C4 C 0 1 Y N N 15.627 2.304 16.067 -2.820 -0.034 -0.061 C4 RZ5 7 RZ5 C5 C5 C 0 1 Y N N 15.298 4.429 14.871 -1.183 1.713 -0.007 C5 RZ5 8 RZ5 C6 C6 C 0 1 Y N N 14.770 3.355 15.594 -2.503 1.312 -0.027 C6 RZ5 9 RZ5 C7 C7 C 0 1 N N N 17.234 5.747 13.894 1.250 1.179 0.005 C7 RZ5 10 RZ5 "C1'" "C1'" C 0 1 N N N 19.241 6.854 12.865 3.633 0.672 0.018 "C1'" RZ5 11 RZ5 O1S O1S O 0 1 N N N 13.590 1.014 16.764 -5.246 0.558 -0.611 O1S RZ5 12 RZ5 "C2'" "C2'" C 0 1 N N N 19.638 7.861 13.961 4.535 -0.564 -0.005 "C2'" RZ5 13 RZ5 O2S O2S O 0 1 N N N 15.590 1.031 18.207 -4.531 -1.836 -0.662 O2S RZ5 14 RZ5 "C3'" "C3'" C 0 1 N N N 19.994 9.199 13.381 6.001 -0.127 0.023 "C3'" RZ5 15 RZ5 N3S N3S N 0 1 N N N 15.635 -0.341 16.212 -4.990 -0.715 1.488 N3S RZ5 16 RZ5 "C4'" "C4'" C 0 1 N N N 19.999 10.234 14.495 6.902 -1.363 -0.000 "C4'" RZ5 17 RZ5 "C5'" "C5'" C 0 1 N N N 19.339 11.478 13.935 8.368 -0.926 0.028 "C5'" RZ5 18 RZ5 "HN'" "HN'" H 0 1 N N N 19.102 4.965 13.885 2.005 -0.689 -0.037 "HN'" RZ5 19 RZ5 H2 H2 H 0 1 N N N 17.698 1.701 16.151 -2.071 -2.036 -0.102 H2 RZ5 20 RZ5 H3 H3 H 0 1 N N N 18.584 3.624 14.878 0.289 -1.344 -0.068 H3 RZ5 21 RZ5 H5 H5 H 0 1 N N N 14.621 5.170 14.471 -0.937 2.765 0.020 H5 RZ5 22 RZ5 H6 H6 H 0 1 N N N 13.710 3.315 15.798 -3.291 2.051 -0.016 H6 RZ5 23 RZ5 "H1'" "H1'" H 0 1 N N N 20.127 6.483 12.329 3.845 1.292 -0.853 "H1'" RZ5 24 RZ5 "H1'A" "H1'A" H 0 0 N N N 18.570 7.317 12.126 3.825 1.244 0.926 "H1'A" RZ5 25 RZ5 "H2'" "H2'" H 0 1 N N N 18.789 7.988 14.649 4.324 -1.184 0.866 "H2'" RZ5 26 RZ5 "H2'A" "H2'A" H 0 0 N N N 20.510 7.467 14.504 4.343 -1.136 -0.913 "H2'A" RZ5 27 RZ5 "H3'" "H3'" H 0 1 N N N 20.991 9.148 12.919 6.212 0.493 -0.848 "H3'" RZ5 28 RZ5 "H3'A" "H3'A" H 0 0 N N N 19.253 9.480 12.618 6.192 0.445 0.931 "H3'A" RZ5 29 RZ5 HN3S HN3S H 0 0 N N N 15.287 -1.144 16.695 -4.365 -0.543 2.209 HN3S RZ5 30 RZ5 HN3A HN3A H 0 0 N N N 15.357 -0.383 15.252 -5.899 -0.990 1.689 HN3A RZ5 31 RZ5 "H4'" "H4'" H 0 1 N N N 19.440 9.862 15.367 6.691 -1.983 0.871 "H4'" RZ5 32 RZ5 "H4'A" "H4'A" H 0 0 N N N 21.030 10.455 14.809 6.710 -1.935 -0.908 "H4'A" RZ5 33 RZ5 "H5'" "H5'" H 0 1 N N N 19.318 12.261 14.707 8.559 -0.354 0.936 "H5'" RZ5 34 RZ5 "H5'A" "H5'A" H 0 0 N N N 19.910 11.836 13.065 9.010 -1.807 0.011 "H5'A" RZ5 35 RZ5 "H5'B" "H5'B" H 0 0 N N N 18.310 11.240 13.626 8.579 -0.306 -0.843 "H5'B" RZ5 36 # 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 RZ5 C4 S SING N N 1 RZ5 N3S S SING N N 2 RZ5 O1S S DOUB N N 3 RZ5 S O2S DOUB N N 4 RZ5 "C1'" "N'" SING N N 5 RZ5 "N'" C7 SING N N 6 RZ5 "N'" "HN'" SING N N 7 RZ5 "O'" C7 DOUB N N 8 RZ5 C7 C1 SING N N 9 RZ5 C1 C5 DOUB Y N 10 RZ5 C1 C3 SING Y N 11 RZ5 C3 C2 DOUB Y N 12 RZ5 C2 C4 SING Y N 13 RZ5 C2 H2 SING N N 14 RZ5 C3 H3 SING N N 15 RZ5 C6 C4 DOUB Y N 16 RZ5 C5 C6 SING Y N 17 RZ5 C5 H5 SING N N 18 RZ5 C6 H6 SING N N 19 RZ5 "C1'" "C2'" SING N N 20 RZ5 "C1'" "H1'" SING N N 21 RZ5 "C1'" "H1'A" SING N N 22 RZ5 "C3'" "C2'" SING N N 23 RZ5 "C2'" "H2'" SING N N 24 RZ5 "C2'" "H2'A" SING N N 25 RZ5 "C3'" "C4'" SING N N 26 RZ5 "C3'" "H3'" SING N N 27 RZ5 "C3'" "H3'A" SING N N 28 RZ5 N3S HN3S SING N N 29 RZ5 N3S HN3A SING N N 30 RZ5 "C5'" "C4'" SING N N 31 RZ5 "C4'" "H4'" SING N N 32 RZ5 "C4'" "H4'A" SING N N 33 RZ5 "C5'" "H5'" SING N N 34 RZ5 "C5'" "H5'A" SING N N 35 RZ5 "C5'" "H5'B" SING N N 36 # 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 RZ5 SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(C(=O)NCCCCC)cc1" RZ5 SMILES_CANONICAL CACTVS 3.370 "CCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O" RZ5 SMILES CACTVS 3.370 "CCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O" RZ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N" RZ5 SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N" RZ5 InChI InChI 1.03 "InChI=1S/C12H18N2O3S/c1-2-3-4-9-14-12(15)10-5-7-11(8-6-10)18(13,16)17/h5-8H,2-4,9H2,1H3,(H,14,15)(H2,13,16,17)" RZ5 InChIKey InChI 1.03 KESWXTXQYSIIJQ-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 RZ5 "SYSTEMATIC NAME" ACDLabs 12.01 N-pentyl-4-sulfamoylbenzamide RZ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 N-pentyl-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 RZ5 "Create component" 2011-05-16 RCSB RZ5 "Modify aromatic_flag" 2011-06-04 RCSB RZ5 "Modify descriptor" 2011-06-04 RCSB #