data_N7M # _chem_comp.id N7M _chem_comp.name "4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 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 259.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N7M _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 6OUB _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 N7M CAB C1 C 0 1 Y N N -3.489 3.675 14.637 -0.165 0.692 0.597 CAB N7M 1 N7M CAA C2 C 0 1 Y N N -3.963 2.620 15.393 -1.520 0.908 0.437 CAA N7M 2 N7M CAF C3 C 0 1 Y N N -5.306 2.537 15.734 -2.356 -0.146 0.116 CAF N7M 3 N7M SAG S1 S 0 1 N N N -5.907 1.135 16.695 -4.084 0.134 -0.088 SAG N7M 4 N7M OAH O1 O 0 1 N N N -5.351 1.259 18.171 -4.722 -1.114 0.144 OAH N7M 5 N7M OAI O2 O 0 1 N N N -7.494 1.200 16.612 -4.389 1.311 0.646 OAI N7M 6 N7M NAJ N1 N 0 1 N N N -5.373 -0.278 15.991 -4.336 0.498 -1.683 NAJ N7M 7 N7M CAE C4 C 0 1 Y N N -6.194 3.519 15.319 -1.839 -1.418 -0.045 CAE N7M 8 N7M CAD C5 C 0 1 Y N N -5.695 4.587 14.579 -0.486 -1.641 0.114 CAD N7M 9 N7M CAC C6 C 0 1 Y N N -4.360 4.665 14.233 0.358 -0.584 0.431 CAC N7M 10 N7M NAK N2 N 0 1 N N N -3.787 5.746 13.438 1.730 -0.806 0.592 NAK N7M 11 N7M CAL C7 C 0 1 N N N -4.537 6.624 12.554 2.615 0.134 0.205 CAL N7M 12 N7M OAP O3 O 0 1 N N N -3.931 7.451 11.950 2.220 1.209 -0.206 OAP N7M 13 N7M NAM N3 N 0 1 N N N -5.982 6.524 12.415 3.937 -0.116 0.274 NAM N7M 14 N7M CAN C8 C 0 1 N N N -6.737 7.429 11.561 4.899 0.906 -0.147 CAN N7M 15 N7M CAO C9 C 0 1 N N N -6.364 7.298 10.089 6.322 0.371 0.031 CAO N7M 16 N7M OAQ O4 O 0 1 N N N -6.680 8.166 9.343 6.530 -0.731 -0.854 OAQ N7M 17 N7M H1 H1 H 0 1 N N N -2.445 3.724 14.365 0.488 1.515 0.847 H1 N7M 18 N7M H2 H2 H 0 1 N N N -3.280 1.851 15.723 -1.927 1.900 0.562 H2 N7M 19 N7M H3 H3 H 0 1 N N N -5.703 -1.060 16.520 -5.179 0.269 -2.106 H3 N7M 20 N7M H4 H4 H 0 1 N N N -5.722 -0.337 15.056 -3.642 0.942 -2.195 H4 N7M 21 N7M H5 H5 H 0 1 N N N -7.244 3.456 15.564 -2.495 -2.239 -0.295 H5 N7M 22 N7M H6 H6 H 0 1 N N N -6.367 5.373 14.268 -0.083 -2.635 -0.012 H6 N7M 23 N7M H7 H7 H 0 1 N N N -2.801 5.895 13.506 2.044 -1.636 0.983 H7 N7M 24 N7M H8 H8 H 0 1 N N N -6.470 5.813 12.921 4.252 -0.973 0.602 H8 N7M 25 N7M H9 H9 H 0 1 N N N -6.541 8.462 11.883 4.732 1.153 -1.195 H9 N7M 26 N7M H10 H10 H 0 1 N N N -7.808 7.207 11.674 4.769 1.800 0.462 H10 N7M 27 N7M H11 H11 H 0 1 N N N -6.824 6.370 9.719 7.038 1.161 -0.198 H11 N7M 28 N7M H12 H12 H 0 1 N N N -5.269 7.210 10.039 6.460 0.042 1.060 H12 N7M 29 N7M H13 H13 H 0 1 N N N -6.385 7.953 8.465 7.413 -1.121 -0.796 H13 N7M 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 N7M OAQ CAO SING N N 1 N7M CAO CAN SING N N 2 N7M CAN NAM SING N N 3 N7M OAP CAL DOUB N N 4 N7M NAM CAL SING N N 5 N7M CAL NAK SING N N 6 N7M NAK CAC SING N N 7 N7M CAC CAD DOUB Y N 8 N7M CAC CAB SING Y N 9 N7M CAD CAE SING Y N 10 N7M CAB CAA DOUB Y N 11 N7M CAE CAF DOUB Y N 12 N7M CAA CAF SING Y N 13 N7M CAF SAG SING N N 14 N7M NAJ SAG SING N N 15 N7M OAI SAG DOUB N N 16 N7M SAG OAH DOUB N N 17 N7M CAB H1 SING N N 18 N7M CAA H2 SING N N 19 N7M NAJ H3 SING N N 20 N7M NAJ H4 SING N N 21 N7M CAE H5 SING N N 22 N7M CAD H6 SING N N 23 N7M NAK H7 SING N N 24 N7M NAM H8 SING N N 25 N7M CAN H9 SING N N 26 N7M CAN H10 SING N N 27 N7M CAO H11 SING N N 28 N7M CAO H12 SING N N 29 N7M OAQ H13 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 N7M SMILES ACDLabs 12.01 "c1cc(S(=O)(=O)N)ccc1NC(=O)NCCO" N7M InChI InChI 1.03 "InChI=1S/C9H13N3O4S/c10-17(15,16)8-3-1-7(2-4-8)12-9(14)11-5-6-13/h1-4,13H,5-6H2,(H2,10,15,16)(H2,11,12,14)" N7M InChIKey InChI 1.03 BDPLJVICBWZNIK-UHFFFAOYSA-N N7M SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)NCCO)cc1" N7M SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)NCCO)cc1" N7M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)NCCO)S(=O)(=O)N" N7M SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)NCCO)S(=O)(=O)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 N7M "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide" N7M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(2-hydroxyethyl)-3-(4-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 N7M "Create component" 2019-05-06 RCSB N7M "Initial release" 2020-05-06 RCSB ##