data_NUD # _chem_comp.id NUD _chem_comp.name "4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 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 383.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NUD _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 4NUD _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 NUD C1 C1 C 0 1 Y N N -14.251 12.725 -6.473 5.905 -1.350 0.700 C1 NUD 1 NUD C2 C2 C 0 1 Y N N -14.941 11.714 -5.858 4.537 -1.220 0.880 C2 NUD 2 NUD C3 C3 C 0 1 Y N N -14.868 10.421 -6.440 3.842 -0.189 0.221 C3 NUD 3 NUD C4 C4 C 0 1 Y N N -14.045 10.159 -7.576 4.539 0.695 -0.610 C4 NUD 4 NUD C5 C5 C 0 1 Y N N -13.316 11.199 -8.145 5.897 0.553 -0.779 C5 NUD 5 NUD C6 C6 C 0 1 Y N N -13.436 12.506 -7.601 6.583 -0.467 -0.127 C6 NUD 6 NUD O7 O7 O 0 1 N N N -12.756 13.515 -8.104 7.924 -0.598 -0.300 O7 NUD 7 NUD C8 C8 C 0 1 N N N -12.387 10.982 -9.353 6.645 1.507 -1.675 C8 NUD 8 NUD N9 N9 N 0 1 N N N -15.584 9.442 -5.780 2.498 -0.053 0.391 N9 NUD 9 NUD N10 N10 N 0 1 N N N -15.580 8.235 -6.199 1.864 0.893 -0.214 N10 NUD 10 NUD C11 C11 C 0 1 Y N N -16.338 7.303 -5.466 0.514 1.030 -0.043 C11 NUD 11 NUD C12 C12 C 0 1 Y N N -16.532 6.033 -5.994 -0.176 2.053 -0.698 C12 NUD 12 NUD C13 C13 C 0 1 Y N N -17.307 5.133 -5.265 -1.538 2.185 -0.521 C13 NUD 13 NUD C14 C14 C 0 1 Y N N -17.987 5.470 -4.096 -2.220 1.307 0.303 C14 NUD 14 NUD C15 C15 C 0 1 Y N N -17.818 6.732 -3.596 -1.543 0.291 0.955 C15 NUD 15 NUD C16 C16 C 0 1 Y N N -17.004 7.684 -4.234 -0.183 0.143 0.782 C16 NUD 16 NUD S17 S17 S 0 1 N N N -18.998 4.353 -3.326 -3.959 1.484 0.524 S17 NUD 17 NUD O18 O18 O 0 1 N N N -19.623 3.635 -4.389 -4.271 0.868 1.766 O18 NUD 18 NUD O19 O19 O 0 1 N N N -19.961 5.078 -2.443 -4.265 2.840 0.230 O19 NUD 19 NUD N20 N20 N 0 1 N N N -18.055 3.340 -2.486 -4.697 0.574 -0.647 N20 NUD 20 NUD C21 C21 C 0 1 Y N N -17.501 3.661 -1.270 -4.553 -0.808 -0.647 C21 NUD 21 NUD N22 N22 N 0 1 Y N N -16.846 2.675 -0.657 -3.825 -1.392 0.293 N22 NUD 22 NUD C23 C23 C 0 1 Y N N -16.161 2.779 0.516 -3.664 -2.701 0.330 C23 NUD 23 NUD C24 C24 C 0 1 Y N N -16.267 4.004 1.179 -4.252 -3.514 -0.618 C24 NUD 24 NUD C25 C25 C 0 1 Y N N -16.937 5.073 0.554 -5.024 -2.941 -1.621 C25 NUD 25 NUD C26 C26 C 0 1 Y N N -17.573 4.861 -0.655 -5.180 -1.567 -1.630 C26 NUD 26 NUD N41 N41 N 0 1 N N N -15.687 11.942 -4.764 3.854 -2.104 1.708 N41 NUD 27 NUD H1 H1 H 0 1 N N N -14.335 13.727 -6.079 6.444 -2.137 1.207 H1 NUD 28 NUD H4 H4 H 0 1 N N N -13.988 9.163 -7.990 4.011 1.488 -1.118 H4 NUD 29 NUD HO7 HO7 H 0 1 N N N -12.256 13.218 -8.855 8.170 -1.171 -1.038 HO7 NUD 30 NUD H8 H8 H 0 1 N N N -12.955 11.128 -10.284 6.990 2.359 -1.090 H8 NUD 31 NUD H8A H8A H 0 1 N N N -11.558 11.704 -9.312 7.502 0.996 -2.114 H8A NUD 32 NUD H8B H8B H 0 1 N N N -11.984 9.959 -9.326 5.984 1.854 -2.469 H8B NUD 33 NUD H12 H12 H 0 1 N N N -16.095 5.752 -6.941 0.355 2.740 -1.340 H12 NUD 34 NUD H13 H13 H 0 1 N N N -17.385 4.118 -5.626 -2.073 2.976 -1.026 H13 NUD 35 NUD H15 H15 H 0 1 N N N -18.326 7.005 -2.683 -2.082 -0.390 1.597 H15 NUD 36 NUD H16 H16 H 0 1 N N N -16.878 8.673 -3.818 0.344 -0.653 1.287 H16 NUD 37 NUD HN20 HN20 H 0 0 N N N -18.605 2.519 -2.329 -5.229 1.006 -1.334 HN20 NUD 38 NUD H23 H23 H 0 1 N N N -15.572 1.964 0.909 -3.063 -3.142 1.111 H23 NUD 39 NUD H24 H24 H 0 1 N N N -15.839 4.130 2.162 -4.114 -4.584 -0.580 H24 NUD 40 NUD H25 H25 H 0 1 N N N -16.954 6.050 1.015 -5.494 -3.556 -2.374 H25 NUD 41 NUD H26 H26 H 0 1 N N N -18.133 5.663 -1.112 -5.777 -1.089 -2.393 H26 NUD 42 NUD HN41 HN41 H 0 0 N N N -16.110 11.087 -4.464 4.335 -2.814 2.161 HN41 NUD 43 NUD HN4A HN4A H 0 0 N N N -15.106 12.301 -4.033 2.897 -2.011 1.833 HN4A NUD 44 # 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 NUD C1 C2 DOUB Y N 1 NUD C1 C6 SING Y N 2 NUD C2 C3 SING Y N 3 NUD C2 N41 SING N N 4 NUD C3 C4 DOUB Y N 5 NUD C3 N9 SING N N 6 NUD C4 C5 SING Y N 7 NUD C5 C6 DOUB Y N 8 NUD C5 C8 SING N N 9 NUD C6 O7 SING N N 10 NUD N9 N10 DOUB N N 11 NUD N10 C11 SING N N 12 NUD C11 C12 DOUB Y N 13 NUD C11 C16 SING Y N 14 NUD C12 C13 SING Y N 15 NUD C13 C14 DOUB Y N 16 NUD C14 C15 SING Y N 17 NUD C14 S17 SING N N 18 NUD C15 C16 DOUB Y N 19 NUD S17 O18 DOUB N N 20 NUD S17 O19 DOUB N N 21 NUD S17 N20 SING N N 22 NUD N20 C21 SING N N 23 NUD C21 N22 DOUB Y N 24 NUD C21 C26 SING Y N 25 NUD N22 C23 SING Y N 26 NUD C23 C24 DOUB Y N 27 NUD C24 C25 SING Y N 28 NUD C25 C26 DOUB Y N 29 NUD C1 H1 SING N N 30 NUD C4 H4 SING N N 31 NUD O7 HO7 SING N N 32 NUD C8 H8 SING N N 33 NUD C8 H8A SING N N 34 NUD C8 H8B SING N N 35 NUD C12 H12 SING N N 36 NUD C13 H13 SING N N 37 NUD C15 H15 SING N N 38 NUD C16 H16 SING N N 39 NUD N20 HN20 SING N N 40 NUD C23 H23 SING N N 41 NUD C24 H24 SING N N 42 NUD C25 H25 SING N N 43 NUD C26 H26 SING N N 44 NUD N41 HN41 SING N N 45 NUD N41 HN4A SING N N 46 # 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 NUD SMILES ACDLabs 12.01 "O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)cc2N)C)cc3" NUD InChI InChI 1.03 "InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)/b22-21+" NUD InChIKey InChI 1.03 DZTGIRNXWSZBIM-QURGRASLSA-N NUD SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)cc1O" NUD SMILES CACTVS 3.385 "Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)cc1O" NUD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(cc1O)N)/N=N/c2ccc(cc2)S(=O)(=O)Nc3ccccn3" NUD SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(cc1O)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 NUD "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide" NUD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(E)-(2-azanyl-5-methyl-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 NUD "Create component" 2013-12-16 RCSB NUD "Initial release" 2014-04-02 RCSB #