data_PXK # _chem_comp.id PXK _chem_comp.name "6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-16 _chem_comp.pdbx_modified_date 2020-02-13 _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 218.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PXK _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 3PXK _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 PXK S1 S1 S 0 1 Y N N -1.433 -3.941 20.715 2.095 1.623 0.638 S1 PXK 1 PXK C2 C1 C 0 1 Y N N -0.082 -4.258 19.635 1.746 -0.072 0.314 C2 PXK 2 PXK C3 C2 C 0 1 Y N N -0.243 -3.468 18.507 2.661 -0.531 -0.608 C3 PXK 3 PXK N4 N1 N 0 1 Y N N -1.332 -2.698 18.562 3.527 0.413 -0.981 N4 PXK 4 PXK C5 C3 C 0 1 Y N N -2.085 -2.818 19.601 3.404 1.579 -0.459 C5 PXK 5 PXK N6 N2 N 0 1 Y N N 0.821 -3.754 17.675 2.359 -1.868 -0.840 N6 PXK 6 PXK C7 C4 C 0 1 Y N N 1.569 -4.736 18.272 1.280 -2.216 -0.076 C7 PXK 7 PXK C8 C5 C 0 1 Y N N 1.058 -5.040 19.479 0.885 -1.147 0.637 C8 PXK 8 PXK C9 C6 C 0 1 N N N 1.597 -6.094 20.438 -0.269 -1.102 1.606 C9 PXK 9 PXK C10 C7 C 0 1 N N N 0.537 -6.608 21.336 -1.469 -0.599 0.917 C10 PXK 10 PXK C11 C8 C 0 1 N N N -0.332 -6.968 22.039 -2.426 -0.198 0.368 C11 PXK 11 PXK C12 C9 C 0 1 N N N -1.446 -7.381 22.913 -3.625 0.305 -0.321 C12 PXK 12 PXK C13 C10 C 0 1 N N N -0.912 -7.866 24.260 -3.973 -0.626 -1.485 C13 PXK 13 PXK C14 C11 C 0 1 N N N -2.370 -6.186 23.149 -4.797 0.351 0.663 C14 PXK 14 PXK C15 C12 C 0 1 N N N -2.255 -8.502 22.258 -3.354 1.712 -0.857 C15 PXK 15 PXK H1 H1 H 0 1 N N N -3.009 -2.279 19.749 4.043 2.420 -0.683 H1 PXK 16 PXK H2 H2 H 0 1 N N N 2.442 -5.199 17.836 0.820 -3.192 -0.049 H2 PXK 17 PXK H3 H3 H 0 1 N N N 2.007 -6.931 19.854 -0.462 -2.104 1.987 H3 PXK 18 PXK H4 H4 H 0 1 N N N 2.395 -5.646 21.048 -0.021 -0.439 2.435 H4 PXK 19 PXK H5 H5 H 0 1 N N N -1.753 -8.170 24.900 -4.166 -1.628 -1.103 H5 PXK 20 PXK H6 H6 H 0 1 N N N -0.243 -8.724 24.101 -4.861 -0.253 -1.995 H6 PXK 21 PXK H7 H7 H 0 1 N N N -0.355 -7.052 24.748 -3.139 -0.658 -2.185 H7 PXK 22 PXK H8 H8 H 0 1 N N N -3.203 -6.489 23.801 -4.549 1.014 1.492 H8 PXK 23 PXK H9 H9 H 0 1 N N N -1.804 -5.375 23.630 -5.685 0.723 0.153 H9 PXK 24 PXK H10 H10 H 0 1 N N N -2.768 -5.834 22.186 -4.990 -0.652 1.044 H10 PXK 25 PXK H11 H11 H 0 1 N N N -3.080 -8.796 22.923 -2.520 1.679 -1.557 H11 PXK 26 PXK H12 H12 H 0 1 N N N -2.665 -8.147 21.301 -4.242 2.084 -1.367 H12 PXK 27 PXK H13 H13 H 0 1 N N N -1.602 -9.369 22.078 -3.106 2.375 -0.028 H13 PXK 28 PXK H14 H14 H 0 1 N N N 1.012 -3.322 16.794 2.834 -2.457 -1.446 H14 PXK 29 # # 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 PXK N6 C7 SING Y N 1 PXK N6 C3 SING Y N 2 PXK C7 C8 DOUB Y N 3 PXK C3 N4 SING Y N 4 PXK C3 C2 DOUB Y N 5 PXK N4 C5 DOUB Y N 6 PXK C8 C2 SING Y N 7 PXK C8 C9 SING N N 8 PXK C5 S1 SING Y N 9 PXK C2 S1 SING Y N 10 PXK C9 C10 SING N N 11 PXK C10 C11 TRIP N N 12 PXK C11 C12 SING N N 13 PXK C15 C12 SING N N 14 PXK C12 C14 SING N N 15 PXK C12 C13 SING N N 16 PXK C5 H1 SING N N 17 PXK C7 H2 SING N N 18 PXK C9 H3 SING N N 19 PXK C9 H4 SING N N 20 PXK C13 H5 SING N N 21 PXK C13 H6 SING N N 22 PXK C13 H7 SING N N 23 PXK C14 H8 SING N N 24 PXK C14 H9 SING N N 25 PXK C14 H10 SING N N 26 PXK C15 H11 SING N N 27 PXK C15 H12 SING N N 28 PXK C15 H13 SING N N 29 PXK N6 H14 SING N N 30 # # 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 PXK InChI InChI 1.03 "InChI=1S/C12H14N2S/c1-12(2,3)6-4-5-9-7-13-11-10(9)15-8-14-11/h7-8,13H,5H2,1-3H3" PXK InChIKey InChI 1.03 JBYBLGDRQOCKRZ-UHFFFAOYSA-N PXK SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)C#CCc1c[nH]c2ncsc12" PXK SMILES CACTVS 3.385 "CC(C)(C)C#CCc1c[nH]c2ncsc12" PXK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C#CCc1c[nH]c2c1scn2" PXK SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C#CCc1c[nH]c2c1scn2" # _pdbx_chem_comp_identifier.comp_id PXK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][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 PXK "Create component" 2010-12-16 RCSB PXK "Other modification" 2011-12-12 RCSB PXK "Modify formula" 2020-02-13 RCSB ##