data_N7D # _chem_comp.id N7D _chem_comp.name "3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N3 O4 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 287.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N7D _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 6OUH _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 N7D OAR O1 O 0 1 N N N -0.742 4.470 8.003 8.145 1.333 0.274 OAR N7D 1 N7D CAQ C1 C 0 1 N N N 0.103 5.341 8.688 7.227 0.315 -0.129 CAQ N7D 2 N7D CAP C2 C 0 1 N N N 0.979 4.495 9.594 5.800 0.753 0.207 CAP N7D 3 N7D CAO C3 C 0 1 N N N 0.186 4.100 10.833 4.817 -0.337 -0.225 CAO N7D 4 N7D CAN C4 C 0 1 N N N -0.266 5.242 11.682 3.390 0.101 0.111 CAN N7D 5 N7D NAM N1 N 0 1 N N N -0.767 4.637 12.895 2.449 -0.943 -0.303 NAM N7D 6 N7D CAL C5 C 0 1 N N N -2.139 4.687 13.205 1.126 -0.774 -0.105 CAL N7D 7 N7D OAS O2 O 0 1 N N N -2.901 5.170 12.473 0.714 0.244 0.417 OAS N7D 8 N7D NAK N2 N 0 1 N N N -2.513 4.048 14.404 0.260 -1.734 -0.485 NAK N7D 9 N7D CAC C6 C 0 1 Y N N -3.852 3.971 14.870 -1.102 -1.603 -0.193 CAC N7D 10 N7D CAD C7 C 0 1 Y N N -4.225 2.851 15.519 -1.700 -0.350 -0.210 CAD N7D 11 N7D CAB C8 C 0 1 Y N N -4.741 4.980 14.688 -1.860 -2.727 0.109 CAB N7D 12 N7D CAA C9 C 0 1 Y N N -6.026 4.844 15.131 -3.205 -2.594 0.396 CAA N7D 13 N7D CAF C10 C 0 1 Y N N -6.400 3.705 15.782 -3.796 -1.345 0.383 CAF N7D 14 N7D CAE C11 C 0 1 Y N N -5.493 2.710 15.939 -3.045 -0.224 0.078 CAE N7D 15 N7D SAG S1 S 0 1 N N N -5.978 1.208 16.822 -3.805 1.365 0.056 SAG N7D 16 N7D OAH O3 O 0 1 N N N -5.435 1.221 18.251 -4.953 1.273 0.888 OAH N7D 17 N7D OAI O4 O 0 1 N N N -7.549 1.214 16.702 -2.764 2.310 0.269 OAI N7D 18 N7D NAJ N3 N 0 1 N N N -5.276 -0.091 16.091 -4.361 1.622 -1.482 NAJ N7D 19 N7D H1 H1 H 0 1 N N N -1.308 4.967 7.424 9.071 1.122 0.092 H1 N7D 20 N7D H2 H2 H 0 1 N N N 0.727 5.900 7.975 7.314 0.151 -1.203 H2 N7D 21 N7D H3 H3 H 0 1 N N N -0.490 6.047 9.288 7.456 -0.611 0.399 H3 N7D 22 N7D H4 H4 H 0 1 N N N 1.297 3.589 9.057 5.713 0.916 1.281 H4 N7D 23 N7D H5 H5 H 0 1 N N N 1.865 5.074 9.894 5.571 1.679 -0.321 H5 N7D 24 N7D H6 H6 H 0 1 N N N -0.705 3.544 10.505 4.904 -0.500 -1.299 H6 N7D 25 N7D H7 H7 H 0 1 N N N 0.820 3.446 11.450 5.046 -1.263 0.303 H7 N7D 26 N7D H8 H8 H 0 1 N N N 0.576 5.914 11.905 3.303 0.264 1.185 H8 N7D 27 N7D H9 H9 H 0 1 N N N -1.062 5.808 11.176 3.161 1.027 -0.417 H9 N7D 28 N7D H10 H10 H 0 1 N N N -0.134 4.179 13.519 2.777 -1.755 -0.718 H10 N7D 29 N7D H11 H11 H 0 1 N N N -1.795 3.625 14.957 0.581 -2.516 -0.961 H11 N7D 30 N7D H12 H12 H 0 1 N N N -3.505 2.067 15.701 -1.114 0.525 -0.449 H12 N7D 31 N7D H13 H13 H 0 1 N N N -4.433 5.889 14.194 -1.399 -3.703 0.119 H13 N7D 32 N7D H14 H14 H 0 1 N N N -6.743 5.635 14.967 -3.795 -3.468 0.631 H14 N7D 33 N7D H15 H15 H 0 1 N N N -7.404 3.598 16.166 -4.848 -1.243 0.608 H15 N7D 34 N7D H16 H16 H 0 1 N N N -5.538 -0.927 16.573 -4.233 0.944 -2.164 H16 N7D 35 N7D H17 H17 H 0 1 N N N -5.582 -0.144 15.140 -4.816 2.450 -1.701 H17 N7D 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 N7D OAR CAQ SING N N 1 N7D CAQ CAP SING N N 2 N7D CAP CAO SING N N 3 N7D CAO CAN SING N N 4 N7D CAN NAM SING N N 5 N7D OAS CAL DOUB N N 6 N7D NAM CAL SING N N 7 N7D CAL NAK SING N N 8 N7D NAK CAC SING N N 9 N7D CAB CAC DOUB Y N 10 N7D CAB CAA SING Y N 11 N7D CAC CAD SING Y N 12 N7D CAA CAF DOUB Y N 13 N7D CAD CAE DOUB Y N 14 N7D CAF CAE SING Y N 15 N7D CAE SAG SING N N 16 N7D NAJ SAG SING N N 17 N7D OAI SAG DOUB N N 18 N7D SAG OAH DOUB N N 19 N7D OAR H1 SING N N 20 N7D CAQ H2 SING N N 21 N7D CAQ H3 SING N N 22 N7D CAP H4 SING N N 23 N7D CAP H5 SING N N 24 N7D CAO H6 SING N N 25 N7D CAO H7 SING N N 26 N7D CAN H8 SING N N 27 N7D CAN H9 SING N N 28 N7D NAM H10 SING N N 29 N7D NAK H11 SING N N 30 N7D CAD H12 SING N N 31 N7D CAB H13 SING N N 32 N7D CAA H14 SING N N 33 N7D CAF H15 SING N N 34 N7D NAJ H16 SING N N 35 N7D NAJ H17 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 N7D SMILES ACDLabs 12.01 "OCCCCNC(Nc1cc(ccc1)S(=O)(=O)N)=O" N7D InChI InChI 1.03 "InChI=1S/C11H17N3O4S/c12-19(17,18)10-5-3-4-9(8-10)14-11(16)13-6-1-2-7-15/h3-5,8,15H,1-2,6-7H2,(H2,12,17,18)(H2,13,14,16)" N7D InChIKey InChI 1.03 VHNLDERZDZTERH-UHFFFAOYSA-N N7D SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1cccc(NC(=O)NCCCCO)c1" N7D SMILES CACTVS 3.385 "N[S](=O)(=O)c1cccc(NC(=O)NCCCCO)c1" N7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)N)NC(=O)NCCCCO" N7D SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)N)NC(=O)NCCCCO" # # 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 N7D "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide" N7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(4-oxidanylbutyl)-3-(3-sulfamoylphenyl)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 N7D "Create component" 2019-05-06 RCSB N7D "Initial release" 2020-05-06 RCSB ##