data_S0J # _chem_comp.id S0J _chem_comp.name "4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-07 _chem_comp.pdbx_modified_date 2014-04-11 _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 277.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0J _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 3WKC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S0J C3 C3 C 0 1 Y N N -13.673 -3.551 59.768 0.370 2.123 0.241 C3 S0J 1 S0J C15 C15 C 0 1 Y N N -11.537 -4.300 57.784 3.226 1.115 0.553 C15 S0J 2 S0J C4 C4 C 0 1 Y N N -13.746 -4.665 58.907 0.854 0.836 -0.105 C4 S0J 3 S0J C14 C14 C 0 1 Y N N -12.761 -4.914 57.903 2.247 0.346 0.049 C14 S0J 4 S0J C2 C2 C 0 1 Y N N -14.839 -3.565 60.485 -0.942 2.153 -0.057 C2 S0J 5 S0J C5 C5 C 0 1 Y N N -14.934 -5.342 59.084 -0.199 0.133 -0.603 C5 S0J 6 S0J C17 C17 C 0 1 Y N N -12.183 -5.872 56.010 3.856 -1.199 -0.124 C17 S0J 7 S0J C11 C11 C 0 1 N N N -18.599 -6.917 62.727 -5.231 -1.630 0.451 C11 S0J 8 S0J C10 C10 C 0 1 N N N -18.358 -5.480 62.501 -4.881 -0.313 -0.278 C10 S0J 9 S0J C12 C12 C 0 1 N N N -17.758 -7.523 61.644 -3.943 -1.987 1.225 C12 S0J 10 S0J C9 C9 C 0 1 N N R -16.956 -5.495 61.939 -3.422 -0.028 0.141 C9 S0J 11 S0J C1 C1 C 0 1 N N N -15.228 -2.586 61.517 -1.866 3.326 0.150 C1 S0J 12 S0J C6 C6 C 0 1 N N N -15.494 -6.553 58.423 -0.158 -1.288 -1.100 C6 S0J 13 S0J C8 C8 C 0 1 N N N -16.931 -5.053 60.505 -2.639 0.570 -1.029 C8 S0J 14 S0J N19 N19 N 0 1 Y N N -13.128 -5.784 56.910 2.610 -0.880 -0.303 N19 S0J 15 S0J N7 N7 N 0 1 Y N N -15.582 -4.662 60.075 -1.296 0.943 -0.578 N7 S0J 16 S0J N18 N18 N 0 1 N N N -12.248 -6.638 54.916 4.420 -2.426 -0.432 N18 S0J 17 S0J O13 O13 O 0 1 N N N -16.531 -6.819 61.811 -2.883 -1.322 0.504 O13 S0J 18 S0J S16 S16 S 0 1 Y N N -10.811 -4.899 56.350 4.717 0.176 0.560 S16 S0J 19 S0J H1 H1 H 0 1 N N N -12.867 -2.837 59.846 0.948 2.929 0.669 H1 S0J 20 S0J H2 H2 H 0 1 N N N -11.113 -3.577 58.465 3.119 2.135 0.892 H2 S0J 21 S0J H3 H3 H 0 1 N N N -19.662 -7.172 62.604 -6.061 -1.475 1.141 H3 S0J 22 S0J H4 H4 H 0 1 N N N -18.260 -7.231 63.725 -5.475 -2.412 -0.268 H4 S0J 23 S0J H5 H5 H 0 1 N N N -18.408 -4.911 63.441 -4.950 -0.445 -1.358 H5 S0J 24 S0J H6 H6 H 0 1 N N N -19.075 -5.061 61.780 -5.540 0.491 0.049 H6 S0J 25 S0J H7 H7 H 0 1 N N N -18.192 -7.343 60.650 -4.000 -1.613 2.247 H7 S0J 26 S0J H8 H8 H 0 1 N N N -17.625 -8.604 61.796 -3.784 -3.066 1.224 H8 S0J 27 S0J H9 H9 H 0 1 N N N -16.277 -4.886 62.554 -3.398 0.647 0.997 H9 S0J 28 S0J H10 H10 H 0 1 N N N -15.781 -1.759 61.048 -1.866 3.950 -0.743 H10 S0J 29 S0J H11 H11 H 0 1 N N N -15.867 -3.077 62.265 -2.876 2.964 0.341 H11 S0J 30 S0J H12 H12 H 0 1 N N N -14.326 -2.192 62.007 -1.523 3.912 1.003 H12 S0J 31 S0J H13 H13 H 0 1 N N N -15.178 -7.451 58.974 -0.370 -1.968 -0.275 H13 S0J 32 S0J H14 H14 H 0 1 N N N -16.592 -6.493 58.418 -0.906 -1.421 -1.882 H14 S0J 33 S0J H15 H15 H 0 1 N N N -15.125 -6.609 57.388 0.831 -1.504 -1.504 H15 S0J 34 S0J H16 H16 H 0 1 N N N -17.605 -4.192 60.387 -2.562 -0.167 -1.829 H16 S0J 35 S0J H17 H17 H 0 1 N N N -17.280 -5.882 59.871 -3.157 1.455 -1.399 H17 S0J 36 S0J H18 H18 H 0 1 N N N -11.407 -6.535 54.386 5.365 -2.579 -0.271 H18 S0J 37 S0J H19 H19 H 0 1 N N N -12.357 -7.595 55.185 3.872 -3.132 -0.808 H19 S0J 38 # 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 S0J N18 C17 SING N N 1 S0J C17 S16 SING Y N 2 S0J C17 N19 DOUB Y N 3 S0J S16 C15 SING Y N 4 S0J N19 C14 SING Y N 5 S0J C15 C14 DOUB Y N 6 S0J C14 C4 SING N N 7 S0J C6 C5 SING N N 8 S0J C4 C5 DOUB Y N 9 S0J C4 C3 SING Y N 10 S0J C5 N7 SING Y N 11 S0J C3 C2 DOUB Y N 12 S0J N7 C2 SING Y N 13 S0J N7 C8 SING N N 14 S0J C2 C1 SING N N 15 S0J C8 C9 SING N N 16 S0J C12 O13 SING N N 17 S0J C12 C11 SING N N 18 S0J O13 C9 SING N N 19 S0J C9 C10 SING N N 20 S0J C10 C11 SING N N 21 S0J C3 H1 SING N N 22 S0J C15 H2 SING N N 23 S0J C11 H3 SING N N 24 S0J C11 H4 SING N N 25 S0J C10 H5 SING N N 26 S0J C10 H6 SING N N 27 S0J C12 H7 SING N N 28 S0J C12 H8 SING N N 29 S0J C9 H9 SING N N 30 S0J C1 H10 SING N N 31 S0J C1 H11 SING N N 32 S0J C1 H12 SING N N 33 S0J C6 H13 SING N N 34 S0J C6 H14 SING N N 35 S0J C6 H15 SING N N 36 S0J C8 H16 SING N N 37 S0J C8 H17 SING N N 38 S0J N18 H18 SING N N 39 S0J N18 H19 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 S0J SMILES ACDLabs 12.01 "n3c(c1c(n(c(c1)C)CC2OCCC2)C)csc3N" S0J InChI InChI 1.03 "InChI=1S/C14H19N3OS/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11/h6,8,11H,3-5,7H2,1-2H3,(H2,15,16)/t11-/m1/s1" S0J InChIKey InChI 1.03 IUSOSUNODUAXAY-LLVKDONJSA-N S0J SMILES_CANONICAL CACTVS 3.385 "Cc1cc(c(C)n1C[C@H]2CCCO2)c3csc(N)n3" S0J SMILES CACTVS 3.385 "Cc1cc(c(C)n1C[CH]2CCCO2)c3csc(N)n3" S0J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(n1C[C@H]2CCCO2)C)c3csc(n3)N" S0J SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(n1CC2CCCO2)C)c3csc(n3)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 S0J "SYSTEMATIC NAME" ACDLabs 12.01 "4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine" S0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S0J "Create component" 2013-11-07 PDBJ S0J "Initial release" 2014-04-16 RCSB #