data_RYY # _chem_comp.id RYY _chem_comp.name N-propyl-4-sulfamoylbenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 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 242.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RYY _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 3RYY _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 RYY N N N 0 1 N N N -6.260 -1.911 8.818 -3.120 0.194 -0.005 N RYY 1 RYY S S S 0 1 N N N -10.554 -0.917 14.108 3.664 0.310 -0.087 S RYY 2 RYY C1 C1 C 0 1 Y N N -7.698 -2.238 10.822 -0.786 -0.546 -0.023 C1 RYY 3 RYY C2 C2 C 0 1 Y N N -8.323 -3.128 11.658 -0.326 0.772 -0.053 C2 RYY 4 RYY C3 C3 C 0 1 Y N N -9.149 -2.680 12.701 1.030 1.025 -0.072 C3 RYY 5 RYY C4 C4 C 0 1 Y N N -9.491 -1.339 12.891 1.933 -0.023 -0.062 C4 RYY 6 RYY C5 C5 C 0 1 Y N N -8.860 -0.447 11.967 1.484 -1.331 -0.032 C5 RYY 7 RYY C6 C6 C 0 1 Y N N -8.003 -0.914 11.013 0.131 -1.599 -0.012 C6 RYY 8 RYY C7 C7 C 0 1 N N N -6.837 -2.729 9.732 -2.237 -0.825 0.004 C7 RYY 9 RYY O7 O7 O 0 1 N N N -6.702 -3.921 9.666 -2.635 -1.973 0.036 O7 RYY 10 RYY "C1'" "C1'" C 0 1 N N N -5.462 -2.345 7.659 -4.558 -0.082 0.027 "C1'" RYY 11 RYY C16 C16 C 0 1 N N N -7.677 -2.836 6.414 -6.834 0.949 0.042 C16 RYY 12 RYY O1S O1S O 0 1 N N N -9.855 -0.588 15.582 4.288 -0.852 -0.617 O1S RYY 13 RYY "C2'" "C2'" C 0 1 N N N -6.365 -2.055 6.427 -5.332 1.238 0.008 "C2'" RYY 14 RYY O2S O2S O 0 1 N N N -11.413 -2.107 14.263 3.815 1.602 -0.659 O2S RYY 15 RYY N3S N3S N 0 1 N N N -11.169 0.341 13.666 4.162 0.433 1.487 N3S RYY 16 RYY HN HN H 0 1 N N N -6.387 -0.927 8.942 -2.802 1.110 -0.030 HN RYY 17 RYY H2 H2 H 0 1 N N N -8.178 -4.188 11.512 -1.030 1.591 -0.061 H2 RYY 18 RYY H3 H3 H 0 1 N N N -9.541 -3.411 13.393 1.388 2.044 -0.096 H3 RYY 19 RYY H5 H5 H 0 1 N N N -9.065 0.612 12.025 2.194 -2.145 -0.024 H5 RYY 20 RYY H6 H6 H 0 1 N N N -7.532 -0.191 10.363 -0.219 -2.620 0.011 H6 RYY 21 RYY "H1'" "H1'" H 0 1 N N N -4.517 -1.786 7.597 -4.834 -0.678 -0.843 "H1'" RYY 22 RYY "H1'A" "H1'A" H 0 0 N N N -5.216 -3.415 7.726 -4.802 -0.633 0.936 "H1'A" RYY 23 RYY H16 H16 H 0 1 N N N -8.252 -2.573 5.514 -7.109 0.354 -0.828 H16 RYY 24 RYY H16A H16A H 0 0 N N N -7.461 -3.915 6.409 -7.077 0.399 0.951 H16A RYY 25 RYY H16B H16B H 0 0 N N N -8.263 -2.583 7.310 -7.385 1.890 0.028 H16B RYY 26 RYY "H2'" "H2'" H 0 1 N N N -6.610 -0.983 6.432 -5.056 1.833 0.878 "H2'" RYY 27 RYY "H2'A" "H2'A" H 0 0 N N N -5.801 -2.326 5.523 -5.088 1.788 -0.901 "H2'A" RYY 28 RYY HN3S HN3S H 0 0 N N N -11.823 0.653 14.355 4.563 1.257 1.805 HN3S RYY 29 RYY HN3A HN3A H 0 0 N N N -10.459 1.034 13.543 4.053 -0.319 2.090 HN3A RYY 30 # 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 RYY "C1'" N SING N N 1 RYY N C7 SING N N 2 RYY N HN SING N N 3 RYY C4 S SING N N 4 RYY N3S S SING N N 5 RYY S O2S DOUB N N 6 RYY S O1S DOUB N N 7 RYY C7 C1 SING N N 8 RYY C1 C6 DOUB Y N 9 RYY C1 C2 SING Y N 10 RYY C2 C3 DOUB Y N 11 RYY C2 H2 SING N N 12 RYY C3 C4 SING Y N 13 RYY C3 H3 SING N N 14 RYY C5 C4 DOUB Y N 15 RYY C6 C5 SING Y N 16 RYY C5 H5 SING N N 17 RYY C6 H6 SING N N 18 RYY O7 C7 DOUB N N 19 RYY "C2'" "C1'" SING N N 20 RYY "C1'" "H1'" SING N N 21 RYY "C1'" "H1'A" SING N N 22 RYY C16 "C2'" SING N N 23 RYY C16 H16 SING N N 24 RYY C16 H16A SING N N 25 RYY C16 H16B SING N N 26 RYY "C2'" "H2'" SING N N 27 RYY "C2'" "H2'A" SING N N 28 RYY N3S HN3S SING N N 29 RYY N3S HN3A SING N N 30 # 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 RYY SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(C(=O)NCCC)cc1" RYY SMILES_CANONICAL CACTVS 3.370 "CCCNC(=O)c1ccc(cc1)[S](N)(=O)=O" RYY SMILES CACTVS 3.370 "CCCNC(=O)c1ccc(cc1)[S](N)(=O)=O" RYY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCNC(=O)c1ccc(cc1)S(=O)(=O)N" RYY SMILES "OpenEye OEToolkits" 1.7.2 "CCCNC(=O)c1ccc(cc1)S(=O)(=O)N" RYY InChI InChI 1.03 "InChI=1S/C10H14N2O3S/c1-2-7-12-10(13)8-3-5-9(6-4-8)16(11,14)15/h3-6H,2,7H2,1H3,(H,12,13)(H2,11,14,15)" RYY InChIKey InChI 1.03 YWNDDZRHHBUBPB-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 RYY "SYSTEMATIC NAME" ACDLabs 12.01 N-propyl-4-sulfamoylbenzamide RYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 N-propyl-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 RYY "Create component" 2011-05-16 RCSB RYY "Modify aromatic_flag" 2011-06-04 RCSB RYY "Modify descriptor" 2011-06-04 RCSB #