data_NUE # _chem_comp.id NUE _chem_comp.name "4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-16 _chem_comp.pdbx_modified_date 2014-03-28 _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 397.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NUE _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 4NUE _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 NUE C1 C1 C 0 1 Y N N -13.692 3.437 -0.327 -4.389 -3.529 -0.809 C1 NUE 1 NUE C2 C2 C 0 1 Y N N -14.925 4.047 -0.582 -5.198 -2.922 -1.760 C2 NUE 2 NUE C3 C3 C 0 1 Y N N -13.145 2.544 -1.277 -3.808 -2.757 0.177 C3 NUE 3 NUE C4 C4 C 0 1 Y N N -15.581 3.744 -1.762 -5.394 -1.554 -1.684 C4 NUE 4 NUE N5 N5 N 0 1 Y N N -13.772 2.280 -2.421 -4.014 -1.454 0.226 N5 NUE 5 NUE C6 C6 C 0 1 Y N N -14.986 2.859 -2.690 -4.778 -0.838 -0.663 C6 NUE 6 NUE N7 N7 N 0 1 N N N -15.577 2.554 -3.869 -4.966 0.536 -0.575 N7 NUE 7 NUE S8 S8 S 0 1 N N N -16.914 3.342 -4.450 -4.236 1.396 0.637 S8 NUE 8 NUE C9 C9 C 0 1 Y N N -16.900 6.071 -4.412 -1.859 2.241 -0.403 C9 NUE 9 NUE C10 C10 C 0 1 Y N N -16.473 4.863 -5.046 -2.496 1.292 0.376 C10 NUE 10 NUE C11 C11 C 0 1 Y N N -16.494 7.388 -4.911 -0.498 2.166 -0.612 C11 NUE 11 NUE C12 C12 C 0 1 Y N N -15.672 5.023 -6.212 -1.774 0.261 0.951 C12 NUE 12 NUE C13 C13 C 0 1 Y N N -15.700 7.445 -6.024 0.238 1.128 -0.034 C13 NUE 13 NUE C14 C14 C 0 1 Y N N -15.300 6.289 -6.673 -0.413 0.173 0.752 C14 NUE 14 NUE O15 O15 O 0 1 N N N -17.950 3.821 -3.500 -4.591 2.757 0.434 O15 NUE 15 NUE O16 O16 O 0 1 N N N -17.240 2.623 -5.657 -4.503 0.695 1.844 O16 NUE 16 NUE N17 N17 N 0 1 N N N -15.209 8.661 -6.507 1.588 1.047 -0.237 N17 NUE 17 NUE N18 N18 N 0 1 N N N -15.596 9.746 -5.969 2.264 0.088 0.299 N18 NUE 18 NUE C19 C19 C 0 1 Y N N -15.019 10.953 -6.399 3.608 0.007 0.097 C19 NUE 19 NUE C20 C20 C 0 1 Y N N -14.016 11.018 -7.415 4.260 0.963 -0.691 C20 NUE 20 NUE C21 C21 C 0 1 Y N N -15.491 12.174 -5.883 4.350 -1.034 0.683 C21 NUE 21 NUE C22 C22 C 0 1 Y N N -13.463 12.207 -7.745 5.618 0.877 -0.892 C22 NUE 22 NUE C23 C23 C 0 1 Y N N -14.988 13.385 -6.280 5.717 -1.107 0.471 C23 NUE 23 NUE C24 C24 C 0 1 Y N N -13.983 13.425 -7.204 6.350 -0.157 -0.316 C24 NUE 24 NUE N25 N25 N 0 1 N N N -16.509 12.136 -4.959 3.713 -1.986 1.473 N25 NUE 25 NUE C26 C26 C 0 1 N N N -15.507 14.696 -5.758 6.518 -2.220 1.097 C26 NUE 26 NUE O27 O27 O 0 1 N N N -13.425 14.566 -7.520 7.690 -0.232 -0.521 O27 NUE 27 NUE C28 C28 C 0 1 N N N -12.354 12.248 -8.756 6.317 1.908 -1.741 C28 NUE 28 NUE H1 H1 H 0 1 N N N -13.161 3.647 0.590 -4.219 -4.595 -0.838 H1 NUE 29 NUE H2 H2 H 0 1 N N N -15.355 4.739 0.127 -5.663 -3.504 -2.542 H2 NUE 30 NUE H3 H3 H 0 1 N N N -12.199 2.066 -1.070 -3.178 -3.225 0.919 H3 NUE 31 NUE H4 H4 H 0 1 N N N -16.545 4.182 -1.974 -6.017 -1.050 -2.408 H4 NUE 32 NUE HN7 HN7 H 0 1 N N N -14.869 2.665 -4.567 -5.525 0.992 -1.224 HN7 NUE 33 NUE H9 H9 H 0 1 N N N -17.538 6.012 -3.543 -2.430 3.041 -0.853 H9 NUE 34 NUE H11 H11 H 0 1 N N N -16.814 8.291 -4.413 -0.002 2.908 -1.220 H11 NUE 35 NUE H12 H12 H 0 1 N N N -15.345 4.147 -6.752 -2.279 -0.477 1.558 H12 NUE 36 NUE H14 H14 H 0 1 N N N -14.685 6.368 -7.557 0.150 -0.632 1.202 H14 NUE 37 NUE H20 H20 H 0 1 N N N -13.700 10.117 -7.919 3.696 1.767 -1.140 H20 NUE 38 NUE HN25 HN25 H 0 0 N N N -16.742 13.068 -4.681 2.756 -1.933 1.620 HN25 NUE 39 NUE HN2A HN2A H 0 0 N N N -17.311 11.699 -5.365 4.227 -2.704 1.876 HN2A NUE 40 NUE H26 H26 H 0 1 N N N -14.937 14.987 -4.864 6.551 -3.071 0.416 H26 NUE 41 NUE H26A H26A H 0 0 N N N -15.394 15.469 -6.532 7.532 -1.873 1.293 H26A NUE 42 NUE H26B H26B H 0 0 N N N -16.570 14.591 -5.497 6.049 -2.523 2.033 H26B NUE 43 NUE HO27 HO27 H 0 0 N N N -13.883 15.275 -7.083 8.216 0.243 0.137 HO27 NUE 44 NUE H28 H28 H 0 1 N N N -12.781 12.336 -9.766 6.646 2.735 -1.111 H28 NUE 45 NUE H28A H28A H 0 0 N N N -11.707 13.114 -8.555 7.182 1.454 -2.225 H28A NUE 46 NUE H28B H28B H 0 0 N N N -11.761 11.324 -8.688 5.629 2.280 -2.500 H28B NUE 47 # 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 NUE C1 C2 DOUB Y N 1 NUE C1 C3 SING Y N 2 NUE C2 C4 SING Y N 3 NUE C3 N5 DOUB Y N 4 NUE C4 C6 DOUB Y N 5 NUE N5 C6 SING Y N 6 NUE C6 N7 SING N N 7 NUE N7 S8 SING N N 8 NUE S8 C10 SING N N 9 NUE S8 O15 DOUB N N 10 NUE S8 O16 DOUB N N 11 NUE C9 C10 DOUB Y N 12 NUE C9 C11 SING Y N 13 NUE C10 C12 SING Y N 14 NUE C11 C13 DOUB Y N 15 NUE C12 C14 DOUB Y N 16 NUE C13 C14 SING Y N 17 NUE C13 N17 SING N N 18 NUE N17 N18 DOUB N N 19 NUE N18 C19 SING N N 20 NUE C19 C20 DOUB Y N 21 NUE C19 C21 SING Y N 22 NUE C20 C22 SING Y N 23 NUE C21 C23 DOUB Y N 24 NUE C21 N25 SING N N 25 NUE C22 C24 DOUB Y N 26 NUE C22 C28 SING N N 27 NUE C23 C24 SING Y N 28 NUE C23 C26 SING N N 29 NUE C24 O27 SING N N 30 NUE C1 H1 SING N N 31 NUE C2 H2 SING N N 32 NUE C3 H3 SING N N 33 NUE C4 H4 SING N N 34 NUE N7 HN7 SING N N 35 NUE C9 H9 SING N N 36 NUE C11 H11 SING N N 37 NUE C12 H12 SING N N 38 NUE C14 H14 SING N N 39 NUE C20 H20 SING N N 40 NUE N25 HN25 SING N N 41 NUE N25 HN2A SING N N 42 NUE C26 H26 SING N N 43 NUE C26 H26A SING N N 44 NUE C26 H26B SING N N 45 NUE O27 HO27 SING N N 46 NUE C28 H28 SING N N 47 NUE C28 H28A SING N N 48 NUE C28 H28B SING N N 49 # 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 NUE SMILES ACDLabs 12.01 "O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)c(c2N)C)C)cc3" NUE InChI InChI 1.03 "InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24)/b23-22+" NUE InChIKey InChI 1.03 PJXWUXARDBIOKJ-GHVJWSGMSA-N NUE SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)c(C)c1O" NUE SMILES CACTVS 3.385 "Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)c(C)c1O" NUE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1O)C)N)/N=N/c2ccc(cc2)S(=O)(=O)Nc3ccccn3" NUE SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1O)C)N)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3" # 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 NUE "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide" NUE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(E)-(2-azanyl-3,5-dimethyl-4-oxidanyl-phenyl)diazenyl]-N-pyridin-2-yl-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 NUE "Create component" 2013-12-16 RCSB NUE "Initial release" 2014-04-02 RCSB #