data_6PS # _chem_comp.id 6PS _chem_comp.name "2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-18 _chem_comp.pdbx_modified_date 2016-09-02 _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 283.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PS _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 5K0B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6PS C01 C1 C 0 1 N N N 98.100 57.049 2.313 5.768 1.314 0.869 C01 6PS 1 6PS C02 C2 C 0 1 Y N N 97.550 56.555 1.005 4.482 0.594 0.558 C02 6PS 2 6PS C04 C3 C 0 1 Y N N 96.265 55.913 -1.057 2.265 -0.233 -0.125 C04 6PS 3 6PS C05 C4 C 0 1 Y N N 97.603 55.431 -0.987 3.057 -1.115 0.527 C05 6PS 4 6PS C07 C5 C 0 1 N N N 98.286 54.581 -2.044 2.630 -2.528 0.832 C07 6PS 5 6PS N09 N1 N 0 1 Y N N 95.264 54.669 -2.981 0.443 -1.670 -1.144 N09 6PS 6 6PS C11 C6 C 0 1 Y N N 93.536 55.889 -3.549 -1.239 -0.250 -1.227 C11 6PS 7 6PS C13 C7 C 0 1 N N R 92.293 56.304 -4.309 -2.598 0.359 -1.460 C13 6PS 8 6PS C15 C8 C 0 1 Y N N 91.673 57.547 -3.706 -3.418 0.254 -0.200 C15 6PS 9 6PS C16 C9 C 0 1 Y N N 92.086 58.809 -4.109 -2.980 0.862 0.962 C16 6PS 10 6PS C17 C10 C 0 1 Y N N 91.509 59.948 -3.559 -3.732 0.766 2.117 C17 6PS 11 6PS C18 C11 C 0 1 Y N N 90.501 59.831 -2.612 -4.922 0.064 2.111 C18 6PS 12 6PS C19 C12 C 0 1 Y N N 90.081 58.569 -2.218 -5.361 -0.543 0.949 C19 6PS 13 6PS C20 C13 C 0 1 Y N N 90.664 57.433 -2.762 -4.610 -0.444 -0.208 C20 6PS 14 6PS S03 S1 S 0 1 Y N N 96.008 56.813 0.364 3.153 1.283 -0.268 S03 6PS 15 6PS N06 N2 N 0 1 Y N N 98.261 55.809 0.147 4.230 -0.633 0.872 N06 6PS 16 6PS C08 C14 C 0 1 Y N N 95.265 55.700 -2.154 0.905 -0.494 -0.630 C08 6PS 17 6PS N10 N3 N 0 1 Y N N 94.257 54.796 -3.791 -0.896 -1.482 -1.506 N10 6PS 18 6PS C12 C15 C 0 1 Y N N 94.158 56.550 -2.454 -0.140 0.404 -0.670 C12 6PS 19 6PS C14 C16 C 0 1 N N N 92.699 56.569 -5.732 -2.438 1.831 -1.845 C14 6PS 20 6PS H1 H1 H 0 1 N N N 99.138 56.703 2.429 5.685 1.803 1.840 H1 6PS 21 6PS H2 H2 H 0 1 N N N 98.076 58.149 2.329 6.589 0.598 0.892 H2 6PS 22 6PS H3 H3 H 0 1 N N N 97.489 56.657 3.139 5.960 2.063 0.101 H3 6PS 23 6PS H4 H4 H 0 1 N N N 99.317 54.361 -1.729 2.918 -3.181 0.009 H4 6PS 24 6PS H5 H5 H 0 1 N N N 97.732 53.639 -2.171 3.114 -2.864 1.749 H5 6PS 25 6PS H6 H6 H 0 1 N N N 98.304 55.127 -2.999 1.548 -2.560 0.961 H6 6PS 26 6PS H7 H7 H 0 1 N N N 95.926 53.919 -2.983 0.953 -2.490 -1.245 H7 6PS 27 6PS H8 H8 H 0 1 N N N 91.561 55.484 -4.284 -3.101 -0.175 -2.266 H8 6PS 28 6PS H9 H9 H 0 1 N N N 92.861 58.907 -4.855 -2.050 1.411 0.966 H9 6PS 29 6PS H10 H10 H 0 1 N N N 91.846 60.926 -3.869 -3.390 1.241 3.025 H10 6PS 30 6PS H11 H11 H 0 1 N N N 90.048 60.714 -2.186 -5.510 -0.012 3.014 H11 6PS 31 6PS H12 H12 H 0 1 N N N 89.296 58.470 -1.483 -6.290 -1.093 0.945 H12 6PS 32 6PS H13 H13 H 0 1 N N N 90.330 56.455 -2.448 -4.955 -0.915 -1.117 H13 6PS 33 6PS H14 H14 H 0 1 N N N 93.865 57.469 -1.969 -0.111 1.431 -0.337 H14 6PS 34 6PS H15 H15 H 0 1 N N N 93.148 55.661 -6.161 -1.845 1.906 -2.756 H15 6PS 35 6PS H16 H16 H 0 1 N N N 91.813 56.852 -6.319 -3.421 2.271 -2.013 H16 6PS 36 6PS H17 H17 H 0 1 N N N 93.433 57.388 -5.757 -1.935 2.364 -1.038 H17 6PS 37 # 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 6PS C14 C13 SING N N 1 6PS C13 C15 SING N N 2 6PS C13 C11 SING N N 3 6PS C16 C15 DOUB Y N 4 6PS C16 C17 SING Y N 5 6PS N10 C11 DOUB Y N 6 6PS N10 N09 SING Y N 7 6PS C15 C20 SING Y N 8 6PS C17 C18 DOUB Y N 9 6PS C11 C12 SING Y N 10 6PS N09 C08 SING Y N 11 6PS C20 C19 DOUB Y N 12 6PS C18 C19 SING Y N 13 6PS C12 C08 DOUB Y N 14 6PS C08 C04 SING N N 15 6PS C07 C05 SING N N 16 6PS C04 C05 DOUB Y N 17 6PS C04 S03 SING Y N 18 6PS C05 N06 SING Y N 19 6PS N06 C02 DOUB Y N 20 6PS S03 C02 SING Y N 21 6PS C02 C01 SING N N 22 6PS C01 H1 SING N N 23 6PS C01 H2 SING N N 24 6PS C01 H3 SING N N 25 6PS C07 H4 SING N N 26 6PS C07 H5 SING N N 27 6PS C07 H6 SING N N 28 6PS N09 H7 SING N N 29 6PS C13 H8 SING N N 30 6PS C16 H9 SING N N 31 6PS C17 H10 SING N N 32 6PS C18 H11 SING N N 33 6PS C19 H12 SING N N 34 6PS C20 H13 SING N N 35 6PS C12 H14 SING N N 36 6PS C14 H15 SING N N 37 6PS C14 H16 SING N N 38 6PS C14 H17 SING N N 39 # 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 6PS SMILES ACDLabs 12.01 "Cc1sc(c(n1)C)c2nnc(c2)C(c3ccccc3)C" 6PS InChI InChI 1.03 "InChI=1S/C16H17N3S/c1-10(13-7-5-4-6-8-13)14-9-15(19-18-14)16-11(2)17-12(3)20-16/h4-10H,1-3H3,(H,18,19)/t10-/m1/s1" 6PS InChIKey InChI 1.03 BUFWVGVUFJNORA-SNVBAGLBSA-N 6PS SMILES_CANONICAL CACTVS 3.385 "C[C@H](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C" 6PS SMILES CACTVS 3.385 "C[CH](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C" 6PS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccccc3" 6PS SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)c3ccccc3" # 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 6PS "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole" 6PS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2,4-dimethyl-5-[3-[(1~{R})-1-phenylethyl]-1~{H}-pyrazol-5-yl]-1,3-thiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6PS "Create component" 2016-05-18 EBI 6PS "Initial release" 2016-09-07 RCSB #