data_N7A # _chem_comp.id N7A _chem_comp.name "4-{[(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 N7A _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 6OUE _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 N7A CAB C1 C 0 1 Y N N -5.850 4.488 14.586 -1.668 1.771 -0.250 CAB N7A 1 N7A CAA C2 C 0 1 Y N N -6.255 3.396 15.329 -2.992 1.379 -0.297 CAA N7A 2 N7A CAF C3 C 0 1 Y N N -5.328 2.456 15.731 -3.349 0.101 0.092 CAF N7A 3 N7A SAG S1 S 0 1 N N N -5.905 1.032 16.675 -5.039 -0.396 0.030 SAG N7A 4 N7A OAH O1 O 0 1 N N N -7.501 1.090 16.585 -5.176 -1.464 0.957 OAH N7A 5 N7A OAI O2 O 0 1 N N N -5.363 1.110 18.163 -5.810 0.795 0.097 OAI N7A 6 N7A NAJ N1 N 0 1 N N N -5.364 -0.370 15.912 -5.305 -1.043 -1.471 NAJ N7A 7 N7A CAE C4 C 0 1 Y N N -3.996 2.567 15.399 -2.384 -0.788 0.528 CAE N7A 8 N7A CAD C5 C 0 1 Y N N -3.591 3.665 14.651 -1.059 -0.401 0.577 CAD N7A 9 N7A CAC C6 C 0 1 Y N N -4.526 4.616 14.264 -0.696 0.879 0.182 CAC N7A 10 N7A NAK N2 N 0 1 N N N -4.152 5.759 13.448 0.646 1.274 0.230 NAK N7A 11 N7A CAL C7 C 0 1 N N N -2.806 6.229 13.183 1.622 0.377 -0.013 CAL N7A 12 N7A OAQ O3 O 0 1 N N N -1.844 5.731 13.664 1.336 -0.750 -0.368 OAQ N7A 13 N7A NAM N3 N 0 1 N N N -2.672 7.369 12.299 2.914 0.729 0.138 NAM N7A 14 N7A CAN C8 C 0 1 N N N -1.373 7.926 11.993 3.974 -0.247 -0.127 CAN N7A 15 N7A CAO C9 C 0 1 N N N -1.428 9.431 12.225 5.338 0.403 0.118 CAO N7A 16 N7A CAP C10 C 0 1 N N N -1.704 9.733 13.690 6.445 -0.616 -0.158 CAP N7A 17 N7A CAR C11 C 0 1 N N N -0.580 9.222 14.583 7.808 0.034 0.087 CAR N7A 18 N7A OAS O4 O 0 1 N N N 0.396 10.222 14.649 8.843 -0.917 -0.171 OAS N7A 19 N7A H1 H1 H 0 1 N N N -6.567 5.229 14.264 -1.390 2.770 -0.554 H1 N7A 20 N7A H2 H2 H 0 1 N N N -7.295 3.278 15.595 -3.748 2.071 -0.637 H2 N7A 21 N7A H3 H3 H 0 1 N N N -5.676 -1.170 16.424 -4.582 -1.086 -2.116 H3 N7A 22 N7A H4 H4 H 0 1 N N N -5.730 -0.406 14.982 -6.185 -1.379 -1.705 H4 N7A 23 N7A H5 H5 H 0 1 N N N -3.284 1.818 15.713 -2.667 -1.785 0.831 H5 N7A 24 N7A H6 H6 H 0 1 N N N -2.554 3.779 14.372 -0.306 -1.096 0.918 H6 N7A 25 N7A H7 H7 H 0 1 N N N -4.899 6.274 13.026 0.874 2.194 0.439 H7 N7A 26 N7A H8 H8 H 0 1 N N N -3.490 7.777 11.894 3.141 1.628 0.422 H8 N7A 27 N7A H9 H9 H 0 1 N N N -1.119 7.721 10.943 3.855 -1.102 0.538 H9 N7A 28 N7A H10 H10 H 0 1 N N N -0.612 7.477 12.648 3.911 -0.580 -1.163 H10 N7A 29 N7A H11 H11 H 0 1 N N N -0.464 9.877 11.938 5.457 1.259 -0.547 H11 N7A 30 N7A H12 H12 H 0 1 N N N -2.230 9.863 11.609 5.400 0.736 1.154 H12 N7A 31 N7A H13 H13 H 0 1 N N N -1.798 10.821 13.820 6.326 -1.471 0.507 H13 N7A 32 N7A H14 H14 H 0 1 N N N -2.645 9.246 13.985 6.382 -0.949 -1.194 H14 N7A 33 N7A H15 H15 H 0 1 N N N -0.968 9.010 15.590 7.928 0.890 -0.578 H15 N7A 34 N7A H16 H16 H 0 1 N N N -0.149 8.305 14.155 7.871 0.367 1.123 H16 N7A 35 N7A H17 H17 H 0 1 N N N 1.112 9.930 15.201 9.736 -0.573 -0.036 H17 N7A 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 N7A CAN CAO SING N N 1 N7A CAN NAM SING N N 2 N7A CAO CAP SING N N 3 N7A NAM CAL SING N N 4 N7A CAL NAK SING N N 5 N7A CAL OAQ DOUB N N 6 N7A NAK CAC SING N N 7 N7A CAP CAR SING N N 8 N7A CAC CAB DOUB Y N 9 N7A CAC CAD SING Y N 10 N7A CAR OAS SING N N 11 N7A CAB CAA SING Y N 12 N7A CAD CAE DOUB Y N 13 N7A CAA CAF DOUB Y N 14 N7A CAE CAF SING Y N 15 N7A CAF SAG SING N N 16 N7A NAJ SAG SING N N 17 N7A OAH SAG DOUB N N 18 N7A SAG OAI DOUB N N 19 N7A CAB H1 SING N N 20 N7A CAA H2 SING N N 21 N7A NAJ H3 SING N N 22 N7A NAJ H4 SING N N 23 N7A CAE H5 SING N N 24 N7A CAD H6 SING N N 25 N7A NAK H7 SING N N 26 N7A NAM H8 SING N N 27 N7A CAN H9 SING N N 28 N7A CAN H10 SING N N 29 N7A CAO H11 SING N N 30 N7A CAO H12 SING N N 31 N7A CAP H13 SING N N 32 N7A CAP H14 SING N N 33 N7A CAR H15 SING N N 34 N7A CAR H16 SING N N 35 N7A OAS 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 N7A SMILES ACDLabs 12.01 "c1cc(S(=O)(=O)N)ccc1NC(=O)NCCCCO" N7A InChI InChI 1.03 "InChI=1S/C11H17N3O4S/c12-19(17,18)10-5-3-9(4-6-10)14-11(16)13-7-1-2-8-15/h3-6,15H,1-2,7-8H2,(H2,12,17,18)(H2,13,14,16)" N7A InChIKey InChI 1.03 ZYHIIICNASUCRW-UHFFFAOYSA-N N7A SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)NCCCCO)cc1" N7A SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)NCCCCO)cc1" N7A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)NCCCCO)S(=O)(=O)N" N7A SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)NCCCCO)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 N7A "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide" N7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(4-oxidanylbutyl)-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 N7A "Create component" 2019-05-06 RCSB N7A "Initial release" 2020-05-06 RCSB ##