data_NR2 # _chem_comp.id NR2 _chem_comp.name "N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N3 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-13 _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 369.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NR2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZFK _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 NR2 S1 S1 S 0 1 N N N 14.216 10.485 8.562 -5.478 0.752 -0.256 S1 NR2 1 NR2 N24 N24 N 0 1 N N N 15.267 10.915 7.603 -6.570 -0.493 -0.266 N24 NR2 2 NR2 O23 O23 O 0 1 N N N 13.742 9.137 8.240 -5.842 1.576 0.843 O23 NR2 3 NR2 O22 O22 O 0 1 N N N 14.587 10.819 9.919 -5.371 1.183 -1.606 O22 NR2 4 NR2 C2 C2 C 0 1 Y N N 12.884 11.553 8.059 -3.907 0.071 0.155 C2 NR2 5 NR2 C7 C7 C 0 1 Y N N 11.623 10.940 8.033 -3.514 -0.009 1.479 C7 NR2 6 NR2 C6 C6 C 0 1 Y N N 10.512 11.698 7.657 -2.285 -0.547 1.805 C6 NR2 7 NR2 C5 C5 C 0 1 Y N N 10.697 13.043 7.306 -1.438 -0.998 0.802 C5 NR2 8 NR2 N8 N8 N 0 1 N N N 9.558 13.794 6.924 -0.189 -1.539 1.129 N8 NR2 9 NR2 C9 C9 C 0 1 N N N 9.488 15.084 6.550 0.876 -1.301 0.339 C9 NR2 10 NR2 O13 O13 O 0 1 N N N 10.454 15.835 6.483 0.779 -0.532 -0.598 O13 NR2 11 NR2 N10 N10 N 0 1 N N N 8.249 15.488 6.251 2.050 -1.915 0.587 N10 NR2 12 NR2 S11 S11 S 0 1 N N N 7.868 16.808 5.634 3.359 -1.622 -0.384 S11 NR2 13 NR2 O15 O15 O 0 1 N N N 6.415 16.843 5.590 4.431 -2.368 0.177 O15 NR2 14 NR2 O14 O14 O 0 1 N N N 8.627 17.882 6.233 2.885 -1.739 -1.718 O14 NR2 15 NR2 C12 C12 C 0 1 Y N N 8.458 16.440 4.002 3.798 0.072 -0.179 C12 NR2 16 NR2 C20 C20 C 0 1 Y N N 9.793 16.627 3.657 3.238 1.035 -0.997 C20 NR2 17 NR2 C19 C19 C 0 1 Y N N 10.214 16.323 2.356 3.580 2.365 -0.835 C19 NR2 18 NR2 C18 C18 C 0 1 Y N N 9.301 15.839 1.418 4.489 2.730 0.141 C18 NR2 19 NR2 C21 C21 C 0 1 N N N 9.766 15.510 0.001 4.865 4.179 0.315 C21 NR2 20 NR2 C17 C17 C 0 1 Y N N 7.958 15.651 1.765 5.048 1.768 0.960 C17 NR2 21 NR2 C16 C16 C 0 1 Y N N 7.542 15.955 3.061 4.703 0.439 0.800 C16 NR2 22 NR2 C4 C4 C 0 1 Y N N 11.961 13.634 7.336 -1.835 -0.917 -0.527 C4 NR2 23 NR2 C3 C3 C 0 1 Y N N 13.090 12.886 7.716 -3.068 -0.383 -0.846 C3 NR2 24 NR2 H241 1H24 H 0 0 N N N 15.646 11.793 7.896 -6.278 -1.396 -0.065 H241 NR2 25 NR2 H242 2H24 H 0 0 N N N 14.868 11.012 6.691 -7.502 -0.319 -0.473 H242 NR2 26 NR2 H7 H7 H 0 1 N N N 11.513 9.899 8.299 -4.172 0.346 2.259 H7 NR2 27 NR2 H6 H6 H 0 1 N N N 9.527 11.256 7.637 -1.979 -0.609 2.839 H6 NR2 28 NR2 HN8 HN8 H 0 1 N N N 8.690 13.298 6.934 -0.091 -2.086 1.924 HN8 NR2 29 NR2 H10 H10 H 0 1 N N N 7.504 14.853 6.457 2.128 -2.528 1.334 H10 NR2 30 NR2 H20 H20 H 0 1 N N N 10.497 17.003 4.385 2.531 0.749 -1.762 H20 NR2 31 NR2 H19 H19 H 0 1 N N N 11.248 16.464 2.078 3.142 3.117 -1.474 H19 NR2 32 NR2 H211 1H21 H 0 0 N N N 10.310 14.554 0.007 5.727 4.409 -0.311 H211 NR2 33 NR2 H212 2H21 H 0 0 N N N 10.431 16.308 -0.361 4.025 4.810 0.023 H212 NR2 34 NR2 H213 3H21 H 0 0 N N N 8.893 15.431 -0.663 5.114 4.367 1.360 H213 NR2 35 NR2 H17 H17 H 0 1 N N N 7.253 15.275 1.038 5.755 2.054 1.724 H17 NR2 36 NR2 H16 H16 H 0 1 N N N 6.508 15.816 3.340 5.141 -0.314 1.439 H16 NR2 37 NR2 H4 H4 H 0 1 N N N 12.073 14.674 7.065 -1.180 -1.270 -1.309 H4 NR2 38 NR2 H3 H3 H 0 1 N N N 14.075 13.328 7.741 -3.377 -0.319 -1.879 H3 NR2 39 # 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 NR2 S1 N24 SING N N 1 NR2 S1 O23 DOUB N N 2 NR2 S1 O22 DOUB N N 3 NR2 S1 C2 SING N N 4 NR2 N24 H241 SING N N 5 NR2 N24 H242 SING N N 6 NR2 C2 C7 SING Y N 7 NR2 C2 C3 DOUB Y N 8 NR2 C7 C6 DOUB Y N 9 NR2 C7 H7 SING N N 10 NR2 C6 C5 SING Y N 11 NR2 C6 H6 SING N N 12 NR2 C5 N8 SING N N 13 NR2 C5 C4 DOUB Y N 14 NR2 N8 C9 SING N N 15 NR2 N8 HN8 SING N N 16 NR2 C9 O13 DOUB N N 17 NR2 C9 N10 SING N N 18 NR2 N10 S11 SING N N 19 NR2 N10 H10 SING N N 20 NR2 S11 O15 DOUB N N 21 NR2 S11 O14 DOUB N N 22 NR2 S11 C12 SING N N 23 NR2 C12 C20 SING Y N 24 NR2 C12 C16 DOUB Y N 25 NR2 C20 C19 DOUB Y N 26 NR2 C20 H20 SING N N 27 NR2 C19 C18 SING Y N 28 NR2 C19 H19 SING N N 29 NR2 C18 C21 SING N N 30 NR2 C18 C17 DOUB Y N 31 NR2 C21 H211 SING N N 32 NR2 C21 H212 SING N N 33 NR2 C21 H213 SING N N 34 NR2 C17 C16 SING Y N 35 NR2 C17 H17 SING N N 36 NR2 C16 H16 SING N N 37 NR2 C4 C3 SING Y N 38 NR2 C4 H4 SING N N 39 NR2 C3 H3 SING N N 40 # 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 NR2 SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(cc1)C)NC(=O)Nc2ccc(cc2)S(=O)(=O)N" NR2 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(cc2)[S](N)(=O)=O" NR2 SMILES CACTVS 3.341 "Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(cc2)[S](N)(=O)=O" NR2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N" NR2 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N" NR2 InChI InChI 1.03 "InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)" NR2 InChIKey InChI 1.03 HDCXQTPVTAIPNZ-UHFFFAOYSA-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 NR2 "SYSTEMATIC NAME" ACDLabs 10.04 "4-methyl-N-[(4-sulfamoylphenyl)carbamoyl]benzenesulfonamide" NR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-methylphenyl)sulfonyl-1-(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 NR2 "Create component" 2005-09-13 RCSB NR2 "Modify descriptor" 2011-06-04 RCSB #