data_1B2 # _chem_comp.id 1B2 _chem_comp.name "N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-19 _chem_comp.pdbx_modified_date 2013-09-13 _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 374.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1B2 _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 4HWR _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 1B2 O8 O8 O 0 1 N N N 31.934 -37.481 31.977 1.800 -0.936 -0.292 O8 1B2 1 1B2 C4 C4 C 0 1 N N N 31.010 -37.989 32.623 2.813 -0.538 0.244 C4 1B2 2 1B2 C3 C3 C 0 1 N N S 29.925 -37.126 33.246 3.649 -1.481 1.070 C3 1B2 3 1B2 C2 C2 C 0 1 N N R 28.986 -36.660 32.125 4.842 -1.963 0.242 C2 1B2 4 1B2 C1 C1 C 0 1 N N N 28.087 -37.784 31.629 5.621 -3.014 1.035 C1 1B2 5 1B2 O6 O6 O 0 1 N N N 28.203 -35.544 32.568 4.373 -2.538 -0.979 O6 1B2 6 1B2 N7 N7 N 0 1 N N N 30.475 -35.946 33.919 2.834 -2.635 1.472 N7 1B2 7 1B2 N5 N5 N 0 1 N N N 30.809 -39.305 32.768 3.193 0.747 0.097 N5 1B2 8 1B2 S9 S9 S 0 1 N N N 31.783 -40.426 32.200 2.278 1.782 -0.817 S9 1B2 9 1B2 O10 O10 O 0 1 N N N 31.316 -41.729 32.513 2.916 3.049 -0.748 O10 1B2 10 1B2 O11 O11 O 0 1 N N N 33.104 -40.311 32.723 2.013 1.110 -2.040 O11 1B2 11 1B2 C12 C12 C 0 1 Y N N 31.930 -40.398 30.546 0.726 1.962 -0.002 C12 1B2 12 1B2 C13 C13 C 0 1 Y N N 30.803 -40.229 29.734 0.551 2.963 0.937 C13 1B2 13 1B2 C14 C14 C 0 1 Y N N 30.877 -40.267 28.339 -0.665 3.110 1.580 C14 1B2 14 1B2 C15 C15 C 0 1 Y N N 32.148 -40.398 27.739 -1.711 2.259 1.288 C15 1B2 15 1B2 C16 C16 C 0 1 Y N N 33.288 -40.598 28.512 -1.541 1.249 0.342 C16 1B2 16 1B2 C17 C17 C 0 1 Y N N 33.172 -40.600 29.924 -0.315 1.108 -0.306 C17 1B2 17 1B2 C18 C18 C 0 1 Y N N 34.602 -40.815 27.827 -2.661 0.330 0.024 C18 1B2 18 1B2 C19 C19 C 0 1 Y N N 34.608 -41.425 26.555 -3.869 0.490 0.668 C19 1B2 19 1B2 C20 C20 C 0 1 Y N N 35.832 -41.635 25.885 -4.935 -0.379 0.361 C20 1B2 20 1B2 C26 C26 C 0 1 Y N N 36.064 -42.240 24.583 -6.242 -0.506 0.797 C26 1B2 21 1B2 N25 N25 N 0 1 Y N N 37.414 -42.166 24.486 -6.796 -1.534 0.140 N25 1B2 22 1B2 N24 N24 N 0 1 Y N N 38.020 -41.571 25.631 -5.864 -2.098 -0.738 N24 1B2 23 1B2 C21 C21 C 0 1 Y N N 37.076 -41.249 26.538 -4.726 -1.436 -0.641 C21 1B2 24 1B2 C22 C22 C 0 1 Y N N 37.057 -40.637 27.807 -3.462 -1.544 -1.263 C22 1B2 25 1B2 C23 C23 C 0 1 Y N N 35.814 -40.452 28.427 -2.471 -0.684 -0.933 C23 1B2 26 1B2 H1 H1 H 0 1 N N N 29.351 -37.731 33.963 4.009 -0.963 1.959 H1 1B2 27 1B2 H2 H2 H 0 1 N N N 29.614 -36.339 31.281 5.495 -1.119 0.019 H2 1B2 28 1B2 H3 H3 H 0 1 N N N 28.706 -38.629 31.294 6.471 -3.358 0.445 H3 1B2 29 1B2 H4 H4 H 0 1 N N N 27.428 -38.114 32.446 5.979 -2.576 1.966 H4 1B2 30 1B2 H5 H5 H 0 1 N N N 27.477 -37.421 30.789 4.969 -3.859 1.257 H5 1B2 31 1B2 H6 H6 H 0 1 N N N 28.779 -34.853 32.873 3.785 -3.296 -0.857 H6 1B2 32 1B2 H7 H7 H 0 1 N N N 31.089 -36.236 34.653 2.487 -3.131 0.664 H7 1B2 33 1B2 H8 H8 H 0 1 N N N 30.983 -35.392 33.259 3.353 -3.250 2.080 H8 1B2 34 1B2 H10 H10 H 0 1 N N N 29.994 -39.602 33.266 4.003 1.065 0.525 H10 1B2 35 1B2 H11 H11 H 0 1 N N N 29.843 -40.064 30.201 1.367 3.631 1.168 H11 1B2 36 1B2 H12 H12 H 0 1 N N N 29.984 -40.198 27.735 -0.795 3.893 2.313 H12 1B2 37 1B2 H13 H13 H 0 1 N N N 32.237 -40.342 26.664 -2.659 2.375 1.791 H13 1B2 38 1B2 H14 H14 H 0 1 N N N 34.051 -40.759 30.530 -0.178 0.327 -1.039 H14 1B2 39 1B2 H15 H15 H 0 1 N N N 33.679 -41.730 26.096 -3.997 1.274 1.400 H15 1B2 40 1B2 H16 H16 H 0 1 N N N 35.350 -42.642 23.880 -6.729 0.112 1.537 H16 1B2 41 1B2 H17 H17 H 0 1 N N N 37.930 -42.494 23.695 -7.709 -1.841 0.256 H17 1B2 42 1B2 H18 H18 H 0 1 N N N 37.971 -40.321 28.287 -3.287 -2.312 -2.002 H18 1B2 43 1B2 H19 H19 H 0 1 N N N 35.790 -40.010 29.412 -1.512 -0.775 -1.419 H19 1B2 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 1B2 N25 C26 SING Y N 1 1B2 N25 N24 SING Y N 2 1B2 C26 C20 DOUB Y N 3 1B2 N24 C21 DOUB Y N 4 1B2 C20 C21 SING Y N 5 1B2 C20 C19 SING Y N 6 1B2 C21 C22 SING Y N 7 1B2 C19 C18 DOUB Y N 8 1B2 C15 C14 DOUB Y N 9 1B2 C15 C16 SING Y N 10 1B2 C22 C23 DOUB Y N 11 1B2 C18 C23 SING Y N 12 1B2 C18 C16 SING N N 13 1B2 C14 C13 SING Y N 14 1B2 C16 C17 DOUB Y N 15 1B2 C13 C12 DOUB Y N 16 1B2 C17 C12 SING Y N 17 1B2 C12 S9 SING N N 18 1B2 C1 C2 SING N N 19 1B2 O8 C4 DOUB N N 20 1B2 C2 O6 SING N N 21 1B2 C2 C3 SING N N 22 1B2 S9 O10 DOUB N N 23 1B2 S9 O11 DOUB N N 24 1B2 S9 N5 SING N N 25 1B2 C4 N5 SING N N 26 1B2 C4 C3 SING N N 27 1B2 C3 N7 SING N N 28 1B2 C3 H1 SING N N 29 1B2 C2 H2 SING N N 30 1B2 C1 H3 SING N N 31 1B2 C1 H4 SING N N 32 1B2 C1 H5 SING N N 33 1B2 O6 H6 SING N N 34 1B2 N7 H7 SING N N 35 1B2 N7 H8 SING N N 36 1B2 N5 H10 SING N N 37 1B2 C13 H11 SING N N 38 1B2 C14 H12 SING N N 39 1B2 C15 H13 SING N N 40 1B2 C17 H14 SING N N 41 1B2 C19 H15 SING N N 42 1B2 C26 H16 SING N N 43 1B2 N25 H17 SING N N 44 1B2 C22 H18 SING N N 45 1B2 C23 H19 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 1B2 SMILES ACDLabs 12.01 "O=C(NS(=O)(=O)c3cccc(c1cc2cnnc2cc1)c3)C(N)C(O)C" 1B2 InChI InChI 1.03 "InChI=1S/C17H18N4O4S/c1-10(22)16(18)17(23)21-26(24,25)14-4-2-3-11(8-14)12-5-6-15-13(7-12)9-19-20-15/h2-10,16,22H,18H2,1H3,(H,19,20)(H,21,23)/t10-,16+/m1/s1" 1B2 InChIKey InChI 1.03 RDKBQXPBHLCILS-HWPZZCPQSA-N 1B2 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2" 1B2 SMILES CACTVS 3.370 "C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2" 1B2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)O" 1B2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)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 1B2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide" 1B2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R)-2-azanyl-N-[3-(2H-indazol-5-yl)phenyl]sulfonyl-3-oxidanyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1B2 "Create component" 2012-11-19 RCSB 1B2 "Initial release" 2013-09-18 RCSB #