data_B48 # _chem_comp.id B48 _chem_comp.name "4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 293.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B48 _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 3G75 _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 B48 C1 C1 C 0 1 N N N 11.764 -5.372 -1.360 6.675 -0.410 -0.183 C1 B48 1 B48 S2 S2 S 0 1 N N N 10.167 -4.554 -1.645 5.265 -1.379 0.420 S2 B48 2 B48 C3 C3 C 0 1 Y N N 8.967 -5.665 -0.948 3.887 -0.347 0.045 C3 B48 3 B48 C4 C4 C 0 1 Y N N 8.016 -6.416 -1.660 2.546 -0.643 0.320 C4 B48 4 B48 C5 C5 C 0 1 Y N N 7.268 -7.146 -0.733 1.785 0.417 -0.127 C5 B48 5 B48 N6 N6 N 0 1 Y N N 7.770 -6.835 0.499 2.645 1.334 -0.662 N6 B48 6 B48 N8 N8 N 0 1 Y N N 8.815 -5.920 0.331 3.945 0.830 -0.534 N8 B48 7 B48 C9 C9 C 0 1 Y N N 6.125 -8.094 -0.977 0.320 0.537 -0.045 C9 B48 8 B48 S10 S10 S 0 1 Y N N 5.820 -9.558 -0.017 -0.837 -0.784 -0.199 S10 B48 9 B48 C11 C11 C 0 1 Y N N 4.399 -9.923 -0.993 -2.162 0.353 0.035 C11 B48 10 B48 N12 N12 N 0 1 Y N N 4.255 -8.997 -1.905 -1.675 1.554 0.199 N12 B48 11 B48 C13 C13 C 0 1 Y N N 5.130 -8.024 -1.939 -0.373 1.680 0.167 C13 B48 12 B48 C14 C14 C 0 1 N N N 5.005 -6.919 -2.974 0.310 3.011 0.350 C14 B48 13 B48 C15 C15 C 0 1 Y N N 3.495 -11.084 -0.816 -3.590 0.005 0.043 C15 B48 14 B48 C16 C16 C 0 1 Y N N 2.550 -11.484 -1.711 -4.614 0.886 0.219 C16 B48 15 B48 C17 C17 C 0 1 Y N N 1.823 -12.589 -1.326 -5.868 0.315 0.186 C17 B48 16 B48 C18 C18 C 0 1 Y N N 2.153 -13.098 -0.140 -5.886 -1.007 -0.011 C18 B48 17 B48 S19 S19 S 0 1 Y N N 3.455 -12.164 0.573 -4.244 -1.612 -0.180 S19 B48 18 B48 H1 H1 H 0 1 N N N 12.269 -5.537 -2.323 6.563 -0.233 -1.253 H1 B48 19 B48 H1A H1A H 0 1 N N N 12.393 -4.735 -0.721 6.712 0.544 0.341 H1A B48 20 B48 H1B H1B H 0 1 N N N 11.597 -6.339 -0.863 7.599 -0.960 -0.001 H1B B48 21 B48 H4 H4 H 0 1 N N N 7.887 -6.427 -2.732 2.174 -1.538 0.797 H4 B48 22 B48 H14 H14 H 0 1 N N N 4.975 -5.943 -2.467 0.431 3.494 -0.619 H14 B48 23 B48 H14A H14A H 0 0 N N N 5.870 -6.953 -3.653 -0.295 3.644 0.998 H14A B48 24 B48 H14B H14B H 0 0 N N N 4.080 -7.061 -3.551 1.289 2.858 0.804 H14B B48 25 B48 H16 H16 H 0 1 N N N 2.384 -10.975 -2.649 -4.457 1.943 0.371 H16 B48 26 B48 H17 H17 H 0 1 N N N 1.042 -13.012 -1.941 -6.771 0.895 0.312 H17 B48 27 B48 H18 H18 H 0 1 N N N 1.687 -13.959 0.316 -6.779 -1.613 -0.064 H18 B48 28 B48 HN6 HN6 H 0 1 N N N 7.446 -7.199 1.372 2.398 2.185 -1.057 HN6 B48 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 B48 S2 C1 SING N N 1 B48 C1 H1 SING N N 2 B48 C1 H1A SING N N 3 B48 C1 H1B SING N N 4 B48 S2 C3 SING N N 5 B48 C4 C3 SING Y N 6 B48 C3 N8 DOUB Y N 7 B48 C4 C5 DOUB Y N 8 B48 C4 H4 SING N N 9 B48 C9 C5 SING Y N 10 B48 C5 N6 SING Y N 11 B48 N8 N6 SING Y N 12 B48 C13 C9 DOUB Y N 13 B48 C9 S10 SING Y N 14 B48 C11 S10 SING Y N 15 B48 N12 C11 DOUB Y N 16 B48 C11 C15 SING Y N 17 B48 C13 N12 SING Y N 18 B48 C14 C13 SING N N 19 B48 C14 H14 SING N N 20 B48 C14 H14A SING N N 21 B48 C14 H14B SING N N 22 B48 C16 C15 DOUB Y N 23 B48 C15 S19 SING Y N 24 B48 C16 C17 SING Y N 25 B48 C16 H16 SING N N 26 B48 C17 C18 DOUB Y N 27 B48 C17 H17 SING N N 28 B48 C18 S19 SING Y N 29 B48 C18 H18 SING N N 30 B48 N6 HN6 SING N N 31 # 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 B48 SMILES ACDLabs 10.04 "s1cccc1c2nc(c(s2)c3cc(SC)nn3)C" B48 SMILES_CANONICAL CACTVS 3.341 "CSc1cc([nH]n1)c2sc(nc2C)c3sccc3" B48 SMILES CACTVS 3.341 "CSc1cc([nH]n1)c2sc(nc2C)c3sccc3" B48 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(sc(n1)c2cccs2)c3cc(n[nH]3)SC" B48 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(sc(n1)c2cccs2)c3cc(n[nH]3)SC" B48 InChI InChI 1.03 "InChI=1S/C12H11N3S3/c1-7-11(8-6-10(16-2)15-14-8)18-12(13-7)9-4-3-5-17-9/h3-6H,1-2H3,(H,14,15)" B48 InChIKey InChI 1.03 QVFLVBFBDVWAJG-UHFFFAOYSA-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 B48 "SYSTEMATIC NAME" ACDLabs 10.04 "4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole" B48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methyl-5-(5-methylsulfanyl-2H-pyrazol-3-yl)-2-thiophen-2-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 B48 "Create component" 2009-02-11 RCSB B48 "Modify aromatic_flag" 2011-06-04 RCSB B48 "Modify descriptor" 2011-06-04 RCSB #