data_6P5 # _chem_comp.id 6P5 _chem_comp.name "4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-17 _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 255.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6P5 _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 5K05 _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 6P5 C10 C1 C 0 1 Y N N 13.707 31.663 -17.569 -2.177 -0.071 0.005 C10 6P5 1 6P5 C11 C2 C 0 1 Y N N 6.312 32.071 -18.055 5.198 1.214 0.345 C11 6P5 2 6P5 C13 C3 C 0 1 Y N N 13.788 30.212 -17.194 -3.004 -1.192 0.092 C13 6P5 3 6P5 C15 C4 C 0 1 Y N N 16.162 31.796 -17.374 -4.116 1.340 -0.128 C15 6P5 4 6P5 C16 C5 C 0 1 N N N 10.295 34.858 -19.878 2.083 -2.560 0.222 C16 6P5 5 6P5 C17 C6 C 0 1 Y N N 16.232 30.504 -16.999 -4.930 0.225 -0.031 C17 6P5 6 6P5 C18 C7 C 0 1 N N N 17.567 29.870 -16.665 -6.428 0.387 -0.040 C18 6P5 7 6P5 C1 C8 C 0 1 Y N N 9.974 32.645 -18.411 1.777 -0.082 0.020 C1 6P5 8 6P5 S2 S1 S 0 1 Y N N 10.924 31.651 -17.666 0.460 1.086 -0.079 S2 6P5 9 6P5 N3 N1 N 0 1 Y N N 12.288 33.395 -18.752 -0.072 -1.363 0.117 N3 6P5 10 6P5 C4 C9 C 0 1 Y N N 12.373 32.219 -17.950 -0.708 -0.229 0.023 C4 6P5 11 6P5 C5 C10 C 0 1 Y N N 10.766 33.683 -19.054 1.236 -1.318 0.119 C5 6P5 12 6P5 C6 C11 C 0 1 Y N N 8.475 32.532 -18.492 3.216 0.234 -0.005 C6 6P5 13 6P5 N7 N2 N 0 1 Y N N 7.780 32.841 -19.598 4.188 -0.468 -0.658 N7 6P5 14 6P5 N8 N3 N 0 1 Y N N 6.453 32.575 -19.363 5.410 0.174 -0.420 N8 6P5 15 6P5 C9 C12 C 0 1 Y N N 7.596 32.028 -17.516 3.836 1.288 0.632 C9 6P5 16 6P5 C12 C13 C 0 1 Y N N 14.823 32.411 -17.704 -2.744 1.200 -0.106 C12 6P5 17 6P5 C14 C14 C 0 1 Y N N 14.982 29.669 -16.899 -4.374 -1.038 0.074 C14 6P5 18 6P5 H1 H1 H 0 1 N N N 5.394 31.777 -17.568 5.954 1.900 0.699 H1 6P5 19 6P5 H2 H2 H 0 1 N N N 12.893 29.608 -17.161 -2.571 -2.179 0.173 H2 6P5 20 6P5 H3 H3 H 0 1 N N N 17.061 32.390 -17.438 -4.556 2.323 -0.210 H3 6P5 21 6P5 H4 H4 H 0 1 N N N 11.164 35.445 -20.211 2.369 -2.890 -0.776 H4 6P5 22 6P5 H5 H5 H 0 1 N N N 9.742 34.492 -20.756 2.978 -2.342 0.804 H5 6P5 23 6P5 H6 H6 H 0 1 N N N 9.636 35.493 -19.268 1.513 -3.348 0.715 H6 6P5 24 6P5 H7 H7 H 0 1 N N N 17.777 30.000 -15.593 -6.793 0.339 -1.066 H7 6P5 25 6P5 H8 H8 H 0 1 N N N 17.533 28.797 -16.904 -6.884 -0.412 0.544 H8 6P5 26 6P5 H9 H9 H 0 1 N N N 18.360 30.352 -17.255 -6.692 1.351 0.395 H9 6P5 27 6P5 H10 H10 H 0 1 N N N 8.163 33.203 -20.448 4.056 -1.266 -1.193 H10 6P5 28 6P5 H11 H11 H 0 1 N N N 7.866 31.674 -16.532 3.353 2.036 1.244 H11 6P5 29 6P5 H12 H12 H 0 1 N N N 14.759 33.434 -18.043 -2.110 2.072 -0.173 H12 6P5 30 6P5 H13 H13 H 0 1 N N N 15.045 28.636 -16.591 -5.015 -1.905 0.141 H13 6P5 31 # 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 6P5 C16 C5 SING N N 1 6P5 N7 N8 SING Y N 2 6P5 N7 C6 SING Y N 3 6P5 N8 C11 DOUB Y N 4 6P5 C5 N3 SING Y N 5 6P5 C5 C1 DOUB Y N 6 6P5 N3 C4 DOUB Y N 7 6P5 C6 C1 SING N N 8 6P5 C6 C9 DOUB Y N 9 6P5 C1 S2 SING Y N 10 6P5 C11 C9 SING Y N 11 6P5 C4 S2 SING Y N 12 6P5 C4 C10 SING N N 13 6P5 C12 C10 DOUB Y N 14 6P5 C12 C15 SING Y N 15 6P5 C10 C13 SING Y N 16 6P5 C15 C17 DOUB Y N 17 6P5 C13 C14 DOUB Y N 18 6P5 C17 C14 SING Y N 19 6P5 C17 C18 SING N N 20 6P5 C11 H1 SING N N 21 6P5 C13 H2 SING N N 22 6P5 C15 H3 SING N N 23 6P5 C16 H4 SING N N 24 6P5 C16 H5 SING N N 25 6P5 C16 H6 SING N N 26 6P5 C18 H7 SING N N 27 6P5 C18 H8 SING N N 28 6P5 C18 H9 SING N N 29 6P5 N7 H10 SING N N 30 6P5 C9 H11 SING N N 31 6P5 C12 H12 SING N N 32 6P5 C14 H13 SING N N 33 # 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 6P5 SMILES ACDLabs 12.01 "c1(ccc(cc1)C)c2sc(c(C)n2)c3ccnn3" 6P5 InChI InChI 1.03 "InChI=1S/C14H13N3S/c1-9-3-5-11(6-4-9)14-16-10(2)13(18-14)12-7-8-15-17-12/h3-8H,1-2H3,(H,15,17)" 6P5 InChIKey InChI 1.03 OWUYIJUAGSAJFL-UHFFFAOYSA-N 6P5 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2sc(c3[nH]ncc3)c(C)n2" 6P5 SMILES CACTVS 3.385 "Cc1ccc(cc1)c2sc(c3[nH]ncc3)c(C)n2" 6P5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)c2nc(c(s2)c3ccn[nH]3)C" 6P5 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)c2nc(c(s2)c3ccn[nH]3)C" # 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 6P5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole" 6P5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-methyl-2-(4-methylphenyl)-5-(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 6P5 "Create component" 2016-05-17 EBI 6P5 "Initial release" 2016-09-07 RCSB #