data_J56 # _chem_comp.id J56 _chem_comp.name "(2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 Br N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-15 _chem_comp.pdbx_modified_date 2016-10-14 _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 446.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J56 _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 5TCC _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 J56 O1 O1 O 0 1 N N N -10.651 23.554 75.309 -1.185 1.677 1.275 O1 J56 1 J56 C2 C1 C 0 1 N N N -11.842 23.554 75.622 -0.465 2.065 0.379 C2 J56 2 J56 N1 N1 N 0 1 N N N -12.761 24.420 75.138 -0.696 1.673 -0.889 N1 J56 3 J56 C1 C2 C 0 1 Y N N -12.634 25.281 74.037 -1.696 0.739 -1.158 C1 J56 4 J56 N N2 N 0 1 Y N N -13.786 25.443 73.378 -2.485 0.322 -0.180 N J56 5 J56 C15 C3 C 0 1 Y N N -11.427 25.865 73.621 -1.859 0.258 -2.453 C15 J56 6 J56 C16 C4 C 0 1 Y N N -11.441 26.619 72.462 -2.855 -0.669 -2.707 C16 J56 7 J56 C17 C5 C 0 1 Y N N -12.620 26.785 71.755 -3.657 -1.084 -1.653 C17 J56 8 J56 C C6 C 0 1 Y N N -13.743 26.166 72.272 -3.443 -0.561 -0.392 C J56 9 J56 BR BR1 BR 0 0 N N N -15.384 26.311 71.320 -4.531 -1.121 1.049 BR J56 10 J56 C3 C7 C 0 1 N N S -12.407 22.476 76.584 0.685 2.990 0.684 C3 J56 11 J56 N2 N3 N 0 1 N N N -11.596 21.236 76.401 1.975 2.336 0.391 N2 J56 12 J56 C5 C8 C 0 1 N N N -10.829 20.885 77.607 2.999 3.208 -0.165 C5 J56 13 J56 C4 C9 C 0 1 N N N -10.640 22.112 78.450 2.514 4.662 -0.366 C4 J56 14 J56 S S1 S 0 1 N N N -12.216 22.983 78.323 0.691 4.426 -0.469 S J56 15 J56 C6 C10 C 0 1 N N N -11.591 20.569 75.219 2.190 1.026 0.622 C6 J56 16 J56 O O2 O 0 1 N N N -12.241 20.950 74.259 1.305 0.339 1.088 O J56 17 J56 C7 C11 C 0 1 N N N -10.716 19.323 75.110 3.530 0.414 0.303 C7 J56 18 J56 N3 N4 N 0 1 Y N N -10.595 18.700 73.812 3.509 -1.011 0.642 N3 J56 19 J56 C10 C12 C 0 1 Y N N -9.719 19.014 72.816 3.142 -2.025 -0.204 C10 J56 20 J56 C11 C13 C 0 1 Y N N -8.610 19.852 72.767 2.709 -2.068 -1.527 C11 J56 21 J56 C12 C14 C 0 1 Y N N -7.928 19.977 71.564 2.412 -3.269 -2.106 C12 J56 22 J56 C13 C15 C 0 1 Y N N -8.358 19.293 70.423 2.536 -4.454 -1.391 C13 J56 23 J56 C14 C16 C 0 1 Y N N -9.459 18.450 70.476 2.958 -4.442 -0.094 C14 J56 24 J56 C9 C17 C 0 1 Y N N -10.149 18.292 71.682 3.269 -3.224 0.522 C9 J56 25 J56 C8 C18 C 0 1 Y N N -11.276 17.557 72.132 3.735 -2.851 1.853 C8 J56 26 J56 N4 N5 N 0 1 Y N N -11.536 17.796 73.396 3.867 -1.556 1.880 N4 J56 27 J56 H1 H1 H 0 1 N N N -13.635 24.451 75.622 -0.168 2.040 -1.615 H1 J56 28 J56 H2 H2 H 0 1 N N N -10.518 25.730 74.188 -1.217 0.604 -3.249 H2 J56 29 J56 H3 H3 H 0 1 N N N -10.531 27.079 72.107 -3.004 -1.059 -3.703 H3 J56 30 J56 H4 H4 H 0 1 N N N -12.660 27.368 70.847 -4.443 -1.806 -1.818 H4 J56 31 J56 H5 H5 H 0 1 N N N -13.477 22.300 76.399 0.645 3.326 1.720 H5 J56 32 J56 H6 H6 H 0 1 N N N -11.377 20.125 78.183 3.857 3.214 0.507 H6 J56 33 J56 H7 H7 H 0 1 N N N -9.847 20.486 77.314 3.315 2.808 -1.128 H7 J56 34 J56 H8 H8 H 0 1 N N N -10.428 21.839 79.494 2.781 5.285 0.488 H8 J56 35 J56 H9 H9 H 0 1 N N N -9.819 22.731 78.059 2.908 5.082 -1.291 H9 J56 36 J56 H10 H10 H 0 1 N N N -11.128 18.571 75.799 3.738 0.531 -0.761 H10 J56 37 J56 H11 H11 H 0 1 N N N -9.703 19.603 75.436 4.305 0.914 0.882 H11 J56 38 J56 H12 H12 H 0 1 N N N -8.287 20.393 73.644 2.608 -1.154 -2.094 H12 J56 39 J56 H13 H13 H 0 1 N N N -7.055 20.610 71.509 2.076 -3.297 -3.132 H13 J56 40 J56 H14 H14 H 0 1 N N N -7.828 19.422 69.491 2.295 -5.393 -1.867 H14 J56 41 J56 H15 H15 H 0 1 N N N -9.781 17.920 69.592 3.051 -5.368 0.455 H15 J56 42 J56 H16 H16 H 0 1 N N N -11.849 16.884 71.511 3.938 -3.528 2.670 H16 J56 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 J56 C13 C14 DOUB Y N 1 J56 C13 C12 SING Y N 2 J56 C14 C9 SING Y N 3 J56 BR C SING N N 4 J56 C12 C11 DOUB Y N 5 J56 C9 C8 SING Y N 6 J56 C9 C10 DOUB Y N 7 J56 C17 C DOUB Y N 8 J56 C17 C16 SING Y N 9 J56 C8 N4 DOUB Y N 10 J56 C N SING Y N 11 J56 C16 C15 DOUB Y N 12 J56 C11 C10 SING Y N 13 J56 C10 N3 SING Y N 14 J56 N C1 DOUB Y N 15 J56 N4 N3 SING Y N 16 J56 C15 C1 SING Y N 17 J56 N3 C7 SING N N 18 J56 C1 N1 SING N N 19 J56 O C6 DOUB N N 20 J56 C7 C6 SING N N 21 J56 N1 C2 SING N N 22 J56 C6 N2 SING N N 23 J56 O1 C2 DOUB N N 24 J56 C2 C3 SING N N 25 J56 N2 C3 SING N N 26 J56 N2 C5 SING N N 27 J56 C3 S SING N N 28 J56 C5 C4 SING N N 29 J56 S C4 SING N N 30 J56 N1 H1 SING N N 31 J56 C15 H2 SING N N 32 J56 C16 H3 SING N N 33 J56 C17 H4 SING N N 34 J56 C3 H5 SING N N 35 J56 C5 H6 SING N N 36 J56 C5 H7 SING N N 37 J56 C4 H8 SING N N 38 J56 C4 H9 SING N N 39 J56 C7 H10 SING N N 40 J56 C7 H11 SING N N 41 J56 C11 H12 SING N N 42 J56 C12 H13 SING N N 43 J56 C13 H14 SING N N 44 J56 C14 H15 SING N N 45 J56 C8 H16 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 J56 SMILES ACDLabs 12.01 "O=C(C1SCCN1C(=O)Cn3c2ccccc2cn3)Nc4nc(ccc4)Br" J56 InChI InChI 1.03 "InChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1" J56 InChIKey InChI 1.03 JSZBVXMPHMCOIC-SFHVURJKSA-N J56 SMILES_CANONICAL CACTVS 3.385 "Brc1cccc(NC(=O)[C@@H]2SCCN2C(=O)Cn3ncc4ccccc34)n1" J56 SMILES CACTVS 3.385 "Brc1cccc(NC(=O)[CH]2SCCN2C(=O)Cn3ncc4ccccc34)n1" J56 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cnn2CC(=O)N3CCS[C@H]3C(=O)Nc4cccc(n4)Br" J56 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cnn2CC(=O)N3CCSC3C(=O)Nc4cccc(n4)Br" # 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 J56 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide" J56 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-(6-bromanylpyridin-2-yl)-3-(2-indazol-1-ylethanoyl)-1,3-thiazolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J56 "Create component" 2016-09-15 RCSB J56 "Initial release" 2016-10-19 RCSB #