data_BEX # _chem_comp.id BEX _chem_comp.name "N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulfamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 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 2010-03-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 353.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BEX _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 3M2X _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 BEX C4 C4 C 0 1 Y N N 15.784 6.452 13.999 -1.048 0.200 0.070 C4 BEX 1 BEX C5 C5 C 0 1 Y N N 16.966 7.204 13.959 -1.956 0.537 1.065 C5 BEX 2 BEX C6 C6 C 0 1 Y N N 17.017 8.418 13.270 -3.296 0.697 0.753 C6 BEX 3 BEX C8 C8 C 0 1 N N N 14.846 10.837 11.417 -5.420 0.482 -2.231 C8 BEX 4 BEX C10 C10 C 0 1 N N N 19.272 8.730 14.005 -3.671 1.191 3.049 C10 BEX 5 BEX C20 C20 C 0 1 Y N N 18.693 3.226 11.727 4.337 1.488 0.175 C20 BEX 6 BEX C21 C21 C 0 1 Y N N 19.127 2.157 10.927 4.773 2.798 0.198 C21 BEX 7 BEX C22 C22 C 0 1 Y N N 18.237 1.111 10.655 3.903 3.824 -0.123 C22 BEX 8 BEX C24 C24 C 0 1 Y N N 16.518 2.192 11.977 2.154 2.232 -0.494 C24 BEX 9 BEX O7 O7 O 0 1 N N N 16.000 10.134 11.927 -5.045 0.678 -0.866 O7 BEX 10 BEX C1 C1 C 0 1 Y N N 15.880 8.903 12.603 -3.729 0.521 -0.557 C1 BEX 11 BEX O9 O9 O 0 1 N N N 18.178 9.204 13.207 -4.187 1.026 1.726 O9 BEX 12 BEX N11 N11 N 0 1 N N N 15.669 5.217 14.682 0.306 0.038 0.384 N11 BEX 13 BEX C12 C12 C 0 1 N N R 16.218 4.134 14.120 1.263 -0.318 -0.667 C12 BEX 14 BEX N13 N13 N 0 1 N N N 16.546 3.080 14.842 1.106 -1.732 -1.013 N13 BEX 15 BEX S14 S14 S 0 1 N N N 15.876 2.695 16.287 1.465 -2.903 0.102 S14 BEX 16 BEX O15 O15 O 0 1 N N N 16.721 3.230 17.354 1.186 -4.149 -0.521 O15 BEX 17 BEX O16 O16 O 0 1 N N N 14.571 3.261 16.398 2.738 -2.569 0.638 O16 BEX 18 BEX N17 N17 N 0 1 N N N 15.718 1.083 16.512 0.380 -2.747 1.343 N17 BEX 19 BEX O18 O18 O 0 1 N N N 16.998 4.323 13.044 2.593 -0.088 -0.197 O18 BEX 20 BEX C19 C19 C 0 1 Y N N 17.391 3.251 12.257 3.024 1.201 -0.172 C19 BEX 21 BEX C23 C23 C 0 1 Y N N 16.941 1.123 11.186 2.594 3.540 -0.468 C23 BEX 22 BEX C3 C3 C 0 1 Y N N 14.652 6.939 13.327 -1.485 0.020 -1.236 C3 BEX 23 BEX C2 C2 C 0 1 Y N N 14.700 8.162 12.635 -2.821 0.185 -1.548 C2 BEX 24 BEX H5 H5 H 0 1 N N N 17.847 6.841 14.467 -1.617 0.673 2.082 H5 BEX 25 BEX H8 H8 H 0 1 N N N 15.169 11.768 10.929 -5.168 -0.534 -2.534 H8 BEX 26 BEX H8A H8A H 0 1 N N N 14.324 10.202 10.686 -6.493 0.637 -2.339 H8A BEX 27 BEX H8B H8B H 0 1 N N N 14.166 11.076 12.248 -4.885 1.192 -2.860 H8B BEX 28 BEX H10 H10 H 0 1 N N N 20.131 9.408 13.890 -4.485 1.452 3.726 H10 BEX 29 BEX H10A H10A H 0 0 N N N 18.968 8.699 15.062 -3.209 0.260 3.377 H10A BEX 30 BEX H10B H10B H 0 0 N N N 19.556 7.720 13.675 -2.927 1.987 3.052 H10B BEX 31 BEX H20 H20 H 0 1 N N N 19.369 4.041 11.938 5.018 0.687 0.422 H20 BEX 32 BEX H21 H21 H 0 1 N N N 20.131 2.142 10.528 5.795 3.022 0.468 H21 BEX 33 BEX H22 H22 H 0 1 N N N 18.552 0.288 10.031 4.246 4.848 -0.103 H22 BEX 34 BEX H24 H24 H 0 1 N N N 15.514 2.203 12.375 1.132 2.011 -0.765 H24 BEX 35 BEX HN11 HN11 H 0 0 N N N 16.114 5.337 15.570 0.610 0.160 1.296 HN11 BEX 36 BEX H12 H12 H 0 1 N N N 15.248 3.784 13.736 1.079 0.295 -1.549 H12 BEX 37 BEX HN13 HN13 H 0 0 N N N 16.346 2.297 14.253 0.791 -1.983 -1.896 HN13 BEX 38 BEX HN17 HN17 H 0 0 N N N 15.306 0.910 17.406 -0.262 -2.020 1.338 HN17 BEX 39 BEX HN1A HN1A H 0 0 N N N 15.133 0.702 15.796 0.386 -3.383 2.075 HN1A BEX 40 BEX H23 H23 H 0 1 N N N 16.268 0.303 10.983 1.916 4.343 -0.718 H23 BEX 41 BEX H3 H3 H 0 1 N N N 13.735 6.369 13.342 -0.779 -0.242 -2.010 H3 BEX 42 BEX H2 H2 H 0 1 N N N 13.820 8.528 12.127 -3.158 0.048 -2.565 H2 BEX 43 # 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 BEX C4 C5 DOUB Y N 1 BEX C4 N11 SING N N 2 BEX C4 C3 SING Y N 3 BEX C5 C6 SING Y N 4 BEX C6 C1 DOUB Y N 5 BEX C6 O9 SING N N 6 BEX C8 O7 SING N N 7 BEX C10 O9 SING N N 8 BEX C20 C21 DOUB Y N 9 BEX C20 C19 SING Y N 10 BEX C21 C22 SING Y N 11 BEX C22 C23 DOUB Y N 12 BEX C24 C19 DOUB Y N 13 BEX C24 C23 SING Y N 14 BEX O7 C1 SING N N 15 BEX C1 C2 SING Y N 16 BEX N11 C12 SING N N 17 BEX C12 N13 SING N N 18 BEX C12 O18 SING N N 19 BEX N13 S14 SING N N 20 BEX S14 O15 DOUB N N 21 BEX S14 O16 DOUB N N 22 BEX S14 N17 SING N N 23 BEX O18 C19 SING N N 24 BEX C3 C2 DOUB Y N 25 BEX C5 H5 SING N N 26 BEX C8 H8 SING N N 27 BEX C8 H8A SING N N 28 BEX C8 H8B SING N N 29 BEX C10 H10 SING N N 30 BEX C10 H10A SING N N 31 BEX C10 H10B SING N N 32 BEX C20 H20 SING N N 33 BEX C21 H21 SING N N 34 BEX C22 H22 SING N N 35 BEX C24 H24 SING N N 36 BEX N11 HN11 SING N N 37 BEX C12 H12 SING N N 38 BEX N13 HN13 SING N N 39 BEX N17 HN17 SING N N 40 BEX N17 HN1A SING N N 41 BEX C23 H23 SING N N 42 BEX C3 H3 SING N N 43 BEX C2 H2 SING N N 44 # 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 BEX SMILES ACDLabs 12.01 "O=S(=O)(N)NC(Oc1ccccc1)Nc2cc(OC)c(OC)cc2" BEX SMILES_CANONICAL CACTVS 3.370 "COc1ccc(N[C@H](N[S](N)(=O)=O)Oc2ccccc2)cc1OC" BEX SMILES CACTVS 3.370 "COc1ccc(N[CH](N[S](N)(=O)=O)Oc2ccccc2)cc1OC" BEX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1OC)N[C@H](NS(=O)(=O)N)Oc2ccccc2" BEX SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1OC)NC(NS(=O)(=O)N)Oc2ccccc2" BEX InChI InChI 1.03 "InChI=1S/C15H19N3O5S/c1-21-13-9-8-11(10-14(13)22-2)17-15(18-24(16,19)20)23-12-6-4-3-5-7-12/h3-10,15,17-18H,1-2H3,(H2,16,19,20)/t15-/m1/s1" BEX InChIKey InChI 1.03 YJTSCHAMOBJRMX-OAHLLOKOSA-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 BEX "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulfuric diamide" BEX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1,2-dimethoxy-4-[[(R)-phenoxy-(sulfamoylamino)methyl]amino]benzene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BEX "Create component" 2010-03-11 RCSB BEX "Modify aromatic_flag" 2011-06-04 RCSB BEX "Modify descriptor" 2011-06-04 RCSB #