data_B8E # _chem_comp.id B8E _chem_comp.name "methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-22 _chem_comp.pdbx_modified_date 2018-10-05 _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 247.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B8E _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 6EJP _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 B8E CAC C1 C 0 1 N N N -21.179 3.217 30.957 -4.992 1.952 0.868 CAC B8E 1 B8E OAD O1 O 0 1 N N N -20.343 4.422 30.881 -4.332 1.337 -0.269 OAD B8E 2 B8E CAE C2 C 0 1 N N N -18.937 4.426 31.220 -3.146 0.751 -0.043 CAE B8E 3 B8E OAA O2 O 0 1 N N N -18.348 3.929 32.282 -2.675 0.752 1.070 OAA B8E 4 B8E CAF C3 C 0 1 N N N -18.140 5.249 30.112 -2.403 0.091 -1.175 CAF B8E 5 B8E CAG C4 C 0 1 Y N N -16.921 4.555 29.437 -1.110 -0.486 -0.659 CAG B8E 6 B8E NAJ N1 N 0 1 Y N N -17.201 3.538 28.639 0.004 0.209 -0.635 NAJ B8E 7 B8E CAH C5 C 0 1 Y N N -15.582 4.839 29.553 -1.027 -1.736 -0.192 CAH B8E 8 B8E CAB C6 C 0 1 N N N -14.962 5.955 30.400 -2.161 -2.726 -0.109 CAB B8E 9 B8E SAI S1 S 0 1 Y N N -14.664 3.696 28.620 0.637 -2.028 0.311 SAI B8E 10 B8E CAK C7 C 0 1 Y N N -16.116 2.892 28.050 1.062 -0.385 -0.163 CAK B8E 11 B8E CAL C8 C 0 1 Y N N -16.273 1.819 27.199 2.407 0.219 -0.052 CAL B8E 12 B8E CAM C9 C 0 1 Y N N -17.625 1.507 26.650 3.469 -0.525 0.465 CAM B8E 13 B8E CAN C10 C 0 1 Y N N -17.927 0.436 25.797 4.721 0.045 0.566 CAN B8E 14 B8E CAQ C11 C 0 1 Y N N -16.821 -0.360 25.471 4.926 1.350 0.156 CAQ B8E 15 B8E CAP C12 C 0 1 Y N N -15.487 -0.095 25.976 3.878 2.093 -0.357 CAP B8E 16 B8E CAO C13 C 0 1 Y N N -15.165 1.013 26.835 2.622 1.533 -0.469 CAO B8E 17 B8E H1 H1 H 0 1 N N N -22.207 3.463 30.652 -5.938 2.388 0.548 H1 B8E 18 B8E H2 H2 H 0 1 N N N -20.772 2.446 30.286 -5.180 1.197 1.632 H2 B8E 19 B8E H3 H3 H 0 1 N N N -21.184 2.839 31.990 -4.353 2.734 1.280 H3 B8E 20 B8E H4 H4 H 0 1 N N N -17.773 6.170 30.587 -3.015 -0.707 -1.596 H4 B8E 21 B8E H5 H5 H 0 1 N N N -18.854 5.507 29.316 -2.188 0.830 -1.948 H5 B8E 22 B8E H6 H6 H 0 1 N N N -13.866 5.911 30.319 -2.208 -3.302 -1.033 H6 B8E 23 B8E H7 H7 H 0 1 N N N -15.317 6.931 30.037 -1.995 -3.400 0.731 H7 B8E 24 B8E H8 H8 H 0 1 N N N -15.258 5.825 31.451 -3.100 -2.191 0.034 H8 B8E 25 B8E H9 H9 H 0 1 N N N -18.438 2.160 26.933 3.310 -1.544 0.786 H9 B8E 26 B8E H10 H10 H 0 1 N N N -18.922 0.242 25.425 5.544 -0.530 0.967 H10 B8E 27 B8E H11 H11 H 0 1 N N N -16.968 -1.206 24.816 5.909 1.791 0.237 H11 B8E 28 B8E H12 H12 H 0 1 N N N -14.691 -0.767 25.691 4.044 3.112 -0.675 H12 B8E 29 B8E H13 H13 H 0 1 N N N -14.160 1.215 27.175 1.804 2.114 -0.870 H13 B8E 30 # 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 B8E CAQ CAN DOUB Y N 1 B8E CAQ CAP SING Y N 2 B8E CAN CAM SING Y N 3 B8E CAP CAO DOUB Y N 4 B8E CAM CAL DOUB Y N 5 B8E CAO CAL SING Y N 6 B8E CAL CAK SING N N 7 B8E CAK SAI SING Y N 8 B8E CAK NAJ DOUB Y N 9 B8E SAI CAH SING Y N 10 B8E NAJ CAG SING Y N 11 B8E CAG CAH DOUB Y N 12 B8E CAG CAF SING N N 13 B8E CAH CAB SING N N 14 B8E CAF CAE SING N N 15 B8E OAD CAC SING N N 16 B8E OAD CAE SING N N 17 B8E CAE OAA DOUB N N 18 B8E CAC H1 SING N N 19 B8E CAC H2 SING N N 20 B8E CAC H3 SING N N 21 B8E CAF H4 SING N N 22 B8E CAF H5 SING N N 23 B8E CAB H6 SING N N 24 B8E CAB H7 SING N N 25 B8E CAB H8 SING N N 26 B8E CAM H9 SING N N 27 B8E CAN H10 SING N N 28 B8E CAQ H11 SING N N 29 B8E CAP H12 SING N N 30 B8E CAO H13 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 B8E InChI InChI 1.03 "InChI=1S/C13H13NO2S/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3" B8E InChIKey InChI 1.03 IGRGQWSVDTYHID-UHFFFAOYSA-N B8E SMILES_CANONICAL CACTVS 3.385 "COC(=O)Cc1nc(sc1C)c2ccccc2" B8E SMILES CACTVS 3.385 "COC(=O)Cc1nc(sc1C)c2ccccc2" B8E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(nc(s1)c2ccccc2)CC(=O)OC" B8E SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(nc(s1)c2ccccc2)CC(=O)OC" # 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 B8E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B8E "Create component" 2017-09-22 EBI B8E "Initial release" 2018-10-10 RCSB #