data_N7S # _chem_comp.id N7S _chem_comp.name "4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-06 _chem_comp.pdbx_modified_date 2020-05-01 _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 303.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N7S _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 6OTK _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 N7S CAA C1 C 0 1 Y N N -26.743 4.674 15.366 3.327 2.281 0.159 CAA N7S 1 N7S CAB C2 C 0 1 Y N N -25.457 4.826 14.887 1.969 2.506 0.001 CAB N7S 2 N7S CAC C3 C 0 1 Y N N -24.539 3.785 15.004 1.100 1.428 -0.143 CAC N7S 3 N7S CAD C4 C 0 1 Y N N -24.889 2.593 15.610 1.598 0.133 -0.127 CAD N7S 4 N7S CAE C5 C 0 1 Y N N -26.176 2.456 16.078 2.954 -0.083 0.032 CAE N7S 5 N7S CAF C6 C 0 1 Y N N -27.101 3.477 15.967 3.816 0.988 0.174 CAF N7S 6 N7S CAM C7 C 0 1 N N N -22.924 4.087 13.114 -1.158 0.694 0.049 CAM N7S 7 N7S CAO C8 C 0 1 N N N -21.282 4.382 11.247 -3.429 -0.179 0.174 CAO N7S 8 N7S CAP C9 C 0 1 N N N -19.786 4.550 10.965 -4.839 0.256 -0.230 CAP N7S 9 N7S CAQ C10 C 0 1 N N N -19.227 5.903 11.409 -5.841 -0.829 0.170 CAQ N7S 10 N7S CAS C11 C 0 1 N N N -18.206 5.745 12.534 -7.252 -0.395 -0.233 CAS N7S 11 N7S NAJ N1 N 0 1 N N N -26.114 -0.387 16.086 3.952 -2.132 -1.510 NAJ N7S 12 N7S NAL N2 N 0 1 N N N -23.181 3.886 14.523 -0.275 1.650 -0.303 NAL N7S 13 N7S NAN N3 N 0 1 N N N -21.551 4.172 12.663 -2.470 0.860 -0.209 NAN N7S 14 N7S OAH O1 O 0 1 N N N -26.063 1.018 18.307 4.819 -1.676 0.755 OAH N7S 15 N7S OAI O2 O 0 1 N N N -28.247 0.964 16.814 2.505 -2.567 0.441 OAI N7S 16 N7S OAK O3 O 0 1 N N N -25.104 6.036 14.283 1.486 3.777 -0.014 OAK N7S 17 N7S OAR O4 O 0 1 N N N -23.822 4.187 12.343 -0.770 -0.318 0.600 OAR N7S 18 N7S OAT O5 O 0 1 N N N -17.132 6.624 12.342 -8.188 -1.408 0.140 OAT N7S 19 N7S SAG S1 S 0 1 N N N -26.689 0.947 16.876 3.584 -1.728 0.053 SAG N7S 20 N7S H1 H1 H 0 1 N N N -27.460 5.476 15.274 4.004 3.116 0.266 H1 N7S 21 N7S H2 H2 H 0 1 N N N -24.173 1.792 15.713 0.926 -0.705 -0.237 H2 N7S 22 N7S H3 H3 H 0 1 N N N -28.102 3.342 16.348 4.875 0.814 0.294 H3 N7S 23 N7S H4 H4 H 0 1 N N N -21.810 5.289 10.916 -3.390 -0.329 1.253 H4 N7S 24 N7S H5 H5 H 0 1 N N N -21.654 3.514 10.682 -3.177 -1.110 -0.332 H5 N7S 25 N7S H6 H6 H 0 1 N N N -19.241 3.757 11.497 -5.092 1.187 0.277 H6 N7S 26 N7S H7 H7 H 0 1 N N N -19.622 4.444 9.882 -4.879 0.406 -1.309 H7 N7S 27 N7S H8 H8 H 0 1 N N N -18.740 6.388 10.550 -5.589 -1.761 -0.336 H8 N7S 28 N7S H9 H9 H 0 1 N N N -20.056 6.533 11.764 -5.802 -0.980 1.249 H9 N7S 29 N7S H10 H10 H 0 1 N N N -18.689 5.967 13.497 -7.504 0.537 0.273 H10 N7S 30 N7S H11 H11 H 0 1 N N N -17.832 4.711 12.542 -7.291 -0.244 -1.312 H11 N7S 31 N7S H12 H12 H 0 1 N N N -26.420 -1.213 16.559 3.803 -1.493 -2.224 H12 N7S 32 N7S H13 H13 H 0 1 N N N -26.460 -0.393 15.148 4.317 -3.008 -1.712 H13 N7S 33 N7S H14 H14 H 0 1 N N N -22.417 3.817 15.165 -0.591 2.491 -0.668 H14 N7S 34 N7S H15 H15 H 0 1 N N N -20.797 4.088 13.315 -2.779 1.668 -0.649 H15 N7S 35 N7S H16 H16 H 0 1 N N N -24.599 5.863 13.497 1.240 4.115 0.858 H16 N7S 36 N7S H17 H17 H 0 1 N N N -16.504 6.517 13.047 -9.104 -1.200 -0.086 H17 N7S 37 # # 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 N7S CAP CAO SING N N 1 N7S CAP CAQ SING N N 2 N7S CAO NAN SING N N 3 N7S CAQ CAS SING N N 4 N7S OAT CAS SING N N 5 N7S OAR CAM DOUB N N 6 N7S NAN CAM SING N N 7 N7S CAM NAL SING N N 8 N7S OAK CAB SING N N 9 N7S NAL CAC SING N N 10 N7S CAB CAC DOUB Y N 11 N7S CAB CAA SING Y N 12 N7S CAC CAD SING Y N 13 N7S CAA CAF DOUB Y N 14 N7S CAD CAE DOUB Y N 15 N7S CAF CAE SING Y N 16 N7S CAE SAG SING N N 17 N7S NAJ SAG SING N N 18 N7S OAI SAG DOUB N N 19 N7S SAG OAH DOUB N N 20 N7S CAA H1 SING N N 21 N7S CAD H2 SING N N 22 N7S CAF H3 SING N N 23 N7S CAO H4 SING N N 24 N7S CAO H5 SING N N 25 N7S CAP H6 SING N N 26 N7S CAP H7 SING N N 27 N7S CAQ H8 SING N N 28 N7S CAQ H9 SING N N 29 N7S CAS H10 SING N N 30 N7S CAS H11 SING N N 31 N7S NAJ H12 SING N N 32 N7S NAJ H13 SING N N 33 N7S NAL H14 SING N N 34 N7S NAN H15 SING N N 35 N7S OAK H16 SING N N 36 N7S OAT H17 SING N N 37 # # 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 N7S SMILES ACDLabs 12.01 "c1cc(cc(c1O)NC(NCCCCO)=O)S(N)(=O)=O" N7S InChI InChI 1.03 "InChI=1S/C11H17N3O5S/c12-20(18,19)8-3-4-10(16)9(7-8)14-11(17)13-5-1-2-6-15/h3-4,7,15-16H,1-2,5-6H2,(H2,12,18,19)(H2,13,14,17)" N7S InChIKey InChI 1.03 YIESVFNRTQHBOZ-UHFFFAOYSA-N N7S SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCCCO)c1" N7S SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCCCO)c1" N7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N)NC(=O)NCCCCO)O" N7S SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N)NC(=O)NCCCCO)O" # # 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 N7S "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide" N7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(4-oxidanylbutyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N7S "Create component" 2019-05-06 RCSB N7S "Initial release" 2020-05-06 RCSB ##