data_5GZ # _chem_comp.id 5GZ _chem_comp.name "4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 Cl 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 2013-06-18 _chem_comp.pdbx_modified_date 2013-09-06 _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 427.902 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5GZ _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 4BTL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5GZ CL CL CL 0 0 N N N 10.187 -9.642 -37.378 4.792 1.761 0.835 CL 5GZ 1 5GZ O01 O01 O 0 1 N N N 7.914 -2.311 -36.279 -2.310 2.680 1.538 O01 5GZ 2 5GZ S02 S02 S 0 1 N N N 8.652 -2.903 -37.332 -2.192 2.677 0.121 S02 5GZ 3 5GZ C03 C03 C 0 1 Y N N 9.398 -4.316 -36.722 -0.617 1.979 -0.245 C03 5GZ 4 5GZ C04 C04 C 0 1 Y N N 10.602 -4.859 -37.158 0.003 2.267 -1.447 C04 5GZ 5 5GZ C05 C05 C 0 1 Y N N 11.165 -6.010 -36.639 1.238 1.720 -1.738 C05 5GZ 6 5GZ C06 C06 C 0 1 Y N N 8.787 -5.045 -35.713 0.000 1.147 0.671 C06 5GZ 7 5GZ C07 C07 C 0 1 Y N N 9.308 -6.205 -35.167 1.235 0.599 0.387 C07 5GZ 8 5GZ C08 C08 C 0 1 Y N N 10.509 -6.700 -35.628 1.857 0.881 -0.822 C08 5GZ 9 5GZ O09 O09 O 0 1 N N N 11.033 -7.840 -35.095 3.071 0.341 -1.105 O09 5GZ 10 5GZ C10 C10 C 0 1 Y N N 12.044 -8.514 -35.758 3.639 -0.475 -0.178 C10 5GZ 11 5GZ C11 C11 C 0 1 Y N N 13.381 -8.396 -35.369 3.390 -1.839 -0.208 C11 5GZ 12 5GZ N12 N12 N 1 1 N N N 13.909 -7.488 -34.277 2.507 -2.408 -1.250 N12 5GZ 13 5GZ O13 O13 O -1 1 N N N 13.323 -6.491 -33.991 2.289 -3.606 -1.276 O13 5GZ 14 5GZ O14 O14 O 0 1 N N N 14.982 -7.805 -33.746 1.997 -1.678 -2.082 O14 5GZ 15 5GZ C15 C15 C 0 1 Y N N 14.396 -9.114 -36.022 3.969 -2.666 0.735 C15 5GZ 16 5GZ C16 C16 C 0 1 Y N N 14.075 -9.977 -37.066 4.795 -2.136 1.709 C16 5GZ 17 5GZ C17 C17 C 0 1 Y N N 12.757 -10.120 -37.470 5.045 -0.776 1.742 C17 5GZ 18 5GZ C18 C18 C 0 1 Y N N 11.769 -9.408 -36.822 4.473 0.055 0.798 C18 5GZ 19 5GZ N20 N20 N 0 1 N N N 7.523 -3.319 -38.486 -3.339 1.623 -0.441 N20 5GZ 20 5GZ C21 C21 C 0 1 N N N 6.317 -4.097 -38.132 -3.462 0.290 0.152 C21 5GZ 21 5GZ C22 C22 C 0 1 N N N 4.987 -3.343 -38.178 -4.796 -0.333 -0.266 C22 5GZ 22 5GZ N23 N23 N 0 1 N N N 5.150 -1.945 -37.550 -4.919 -1.670 0.329 N23 5GZ 23 5GZ C24 C24 C 0 1 N N N 4.821 -0.877 -38.567 -6.277 -2.203 0.150 C24 5GZ 24 5GZ C25 C25 C 0 1 N N N 5.776 -0.784 -39.744 -7.228 -1.515 1.132 C25 5GZ 25 5GZ C26 C26 C 0 1 N N N 4.228 -1.823 -36.355 -3.916 -2.588 -0.227 C26 5GZ 26 5GZ C27 C27 C 0 1 N N N 4.346 -2.978 -35.361 -3.802 -3.823 0.670 C27 5GZ 27 5GZ O28 O28 O 0 1 N N N 9.644 -2.104 -37.950 -2.304 3.852 -0.670 O28 5GZ 28 5GZ H04 H04 H 0 1 N N N 11.130 -4.350 -37.951 -0.479 2.920 -2.160 H04 5GZ 29 5GZ H05 H05 H 0 1 N N N 12.110 -6.371 -37.018 1.722 1.945 -2.677 H05 5GZ 30 5GZ H06 H06 H 0 1 N N N 7.844 -4.684 -35.329 -0.484 0.927 1.611 H06 5GZ 31 5GZ H07 H07 H 0 1 N N N 8.775 -6.721 -34.382 1.717 -0.050 1.103 H07 5GZ 32 5GZ H15 H15 H 0 1 N N N 15.425 -8.997 -35.715 3.776 -3.729 0.712 H15 5GZ 33 5GZ H16 H16 H 0 1 N N N 14.854 -10.536 -37.562 5.246 -2.785 2.445 H16 5GZ 34 5GZ H17 H17 H 0 1 N N N 12.506 -10.783 -38.285 5.690 -0.365 2.503 H17 5GZ 35 5GZ HN20 HN20 H 0 0 N N N 7.200 -2.462 -38.888 -3.929 1.889 -1.164 HN20 5GZ 36 5GZ H21 H21 H 0 1 N N N 6.247 -4.943 -38.831 -2.643 -0.340 -0.196 H21 5GZ 37 5GZ H21A H21A H 0 0 N N N 6.452 -4.477 -37.109 -3.423 0.370 1.238 H21A 5GZ 38 5GZ H22 H22 H 0 1 N N N 4.665 -3.237 -39.224 -5.615 0.296 0.082 H22 5GZ 39 5GZ H22A H22A H 0 0 N N N 4.229 -3.908 -37.616 -4.835 -0.413 -1.352 H22A 5GZ 40 5GZ H24 H24 H 0 1 N N N 3.815 -1.082 -38.961 -6.609 -2.014 -0.871 H24 5GZ 41 5GZ H24A H24A H 0 0 N N N 4.822 0.095 -38.051 -6.274 -3.276 0.339 H24A 5GZ 42 5GZ H25 H25 H 0 1 N N N 5.448 0.019 -40.420 -8.213 -1.978 1.068 H25 5GZ 43 5GZ H25A H25A H 0 0 N N N 6.789 -0.564 -39.377 -6.842 -1.621 2.146 H25A 5GZ 44 5GZ H25B H25B H 0 0 N N N 5.782 -1.740 -40.287 -7.306 -0.457 0.881 H25B 5GZ 45 5GZ H26 H26 H 0 1 N N N 4.466 -0.887 -35.828 -4.219 -2.894 -1.228 H26 5GZ 46 5GZ H26A H26A H 0 0 N N N 3.191 -1.785 -36.720 -2.951 -2.085 -0.276 H26A 5GZ 47 5GZ H27 H27 H 0 1 N N N 3.648 -2.817 -34.526 -3.486 -3.519 1.668 H27 5GZ 48 5GZ H27A H27A H 0 0 N N N 4.100 -3.923 -35.867 -4.771 -4.318 0.732 H27A 5GZ 49 5GZ H27B H27B H 0 0 N N N 5.375 -3.026 -34.975 -3.069 -4.511 0.250 H27B 5GZ 50 # 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 5GZ CL C18 SING N N 1 5GZ O01 S02 DOUB N N 2 5GZ S02 C03 SING N N 3 5GZ S02 N20 SING N N 4 5GZ S02 O28 DOUB N N 5 5GZ C03 C04 DOUB Y N 6 5GZ C03 C06 SING Y N 7 5GZ C04 C05 SING Y N 8 5GZ C05 C08 DOUB Y N 9 5GZ C06 C07 DOUB Y N 10 5GZ C07 C08 SING Y N 11 5GZ C08 O09 SING N N 12 5GZ O09 C10 SING N N 13 5GZ C10 C11 DOUB Y N 14 5GZ C10 C18 SING Y N 15 5GZ C11 N12 SING N N 16 5GZ C11 C15 SING Y N 17 5GZ N12 O13 SING N N 18 5GZ N12 O14 DOUB N N 19 5GZ C15 C16 DOUB Y N 20 5GZ C16 C17 SING Y N 21 5GZ C17 C18 DOUB Y N 22 5GZ N20 C21 SING N N 23 5GZ C21 C22 SING N N 24 5GZ C22 N23 SING N N 25 5GZ N23 C24 SING N N 26 5GZ N23 C26 SING N N 27 5GZ C24 C25 SING N N 28 5GZ C26 C27 SING N N 29 5GZ C04 H04 SING N N 30 5GZ C05 H05 SING N N 31 5GZ C06 H06 SING N N 32 5GZ C07 H07 SING N N 33 5GZ C15 H15 SING N N 34 5GZ C16 H16 SING N N 35 5GZ C17 H17 SING N N 36 5GZ N20 HN20 SING N N 37 5GZ C21 H21 SING N N 38 5GZ C21 H21A SING N N 39 5GZ C22 H22 SING N N 40 5GZ C22 H22A SING N N 41 5GZ C24 H24 SING N N 42 5GZ C24 H24A SING N N 43 5GZ C25 H25 SING N N 44 5GZ C25 H25A SING N N 45 5GZ C25 H25B SING N N 46 5GZ C26 H26 SING N N 47 5GZ C26 H26A SING N N 48 5GZ C27 H27 SING N N 49 5GZ C27 H27A SING N N 50 5GZ C27 H27B SING N N 51 # 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 5GZ SMILES ACDLabs 12.01 "Clc2cccc(c2Oc1ccc(cc1)S(=O)(=O)NCCN(CC)CC)N(=O)=O" 5GZ InChI InChI 1.03 "InChI=1S/C18H22ClN3O5S/c1-3-21(4-2)13-12-20-28(25,26)15-10-8-14(9-11-15)27-18-16(19)6-5-7-17(18)22(23)24/h5-11,20H,3-4,12-13H2,1-2H3" 5GZ InChIKey InChI 1.03 NBPRMWUQGSKNES-UHFFFAOYSA-N 5GZ SMILES_CANONICAL CACTVS 3.370 "CCN(CC)CCN[S](=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1" 5GZ SMILES CACTVS 3.370 "CCN(CC)CCN[S](=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1" 5GZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Oc2c(cccc2Cl)[N+](=O)[O-]" 5GZ SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Oc2c(cccc2Cl)[N+](=O)[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 5GZ "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide" 5GZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(2-chloranyl-6-nitro-phenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5GZ "Create component" 2013-06-18 EBI 5GZ "Initial release" 2013-09-11 RCSB #