data_SP6 # _chem_comp.id SP6 _chem_comp.name "BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-16 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 392.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SP6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 SP6 N1 N1 N 0 1 Y N N 52.437 10.867 9.555 0.698 -0.570 1.929 N1 SP6 1 SP6 C4 C4 C 0 1 N N N 49.240 10.511 7.694 -0.365 1.192 5.004 C4 SP6 2 SP6 C5 C5 C 0 1 Y N N 51.127 10.956 9.262 0.022 0.372 2.702 C5 SP6 3 SP6 C6 C6 C 0 1 Y N N 53.001 11.313 10.716 0.625 -0.683 0.560 C6 SP6 4 SP6 C7 C7 C 0 1 N N N 55.079 11.428 11.804 1.454 -1.985 -1.369 C7 SP6 5 SP6 C8 C8 C 0 1 Y N N 54.329 11.092 10.734 1.364 -1.666 0.045 C8 SP6 6 SP6 C10 C10 C 0 1 Y N N 47.349 6.938 9.251 1.995 4.706 5.647 C10 SP6 7 SP6 C13 C13 C 0 1 Y N N 46.870 7.545 8.090 1.069 4.669 4.603 C13 SP6 8 SP6 C15 C15 C 0 1 Y N N 47.481 8.699 7.588 0.301 3.524 4.394 C15 SP6 9 SP6 C17 C17 C 0 1 Y N N 49.053 8.634 9.413 1.383 2.454 6.271 C17 SP6 10 SP6 C20 C20 C 0 1 Y N N 56.861 10.172 14.247 -0.260 -0.292 -4.109 C20 SP6 11 SP6 C21 C21 C 0 1 Y N N 48.579 9.255 8.247 0.463 2.425 5.229 C21 SP6 12 SP6 O3 O3 O 0 1 N N N 54.635 12.097 12.735 2.140 -2.894 -1.828 O3 SP6 13 SP6 O4 O4 O 0 1 N N N 56.435 10.924 11.944 0.667 -1.125 -2.072 O4 SP6 14 SP6 C11 C11 C 0 1 N N N 57.197 11.156 13.137 0.648 -1.313 -3.491 C11 SP6 15 SP6 C16 C16 C 0 1 Y N N 57.524 10.274 15.477 -1.609 -0.584 -4.279 C16 SP6 16 SP6 C18 C18 C 0 1 Y N N 57.248 9.391 16.528 -2.454 0.366 -4.854 C18 SP6 17 SP6 C14 C14 C 0 1 Y N N 55.899 9.173 14.078 0.254 0.937 -4.506 C14 SP6 18 SP6 C12 C12 C 0 1 Y N N 55.618 8.285 15.123 -0.591 1.887 -5.080 C12 SP6 19 SP6 C9 C9 C 0 1 Y N N 56.286 8.390 16.344 -1.945 1.601 -5.254 C9 SP6 20 SP6 C3 C3 C 0 1 Y N N 53.333 10.314 8.730 1.542 -1.531 2.439 C3 SP6 21 SP6 S1 S1 S 0 1 Y N N 54.925 10.322 9.354 2.240 -2.565 1.222 S1 SP6 22 SP6 C2 C2 C 0 1 Y N N 52.950 9.794 7.487 1.789 -1.645 3.744 C2 SP6 23 SP6 C1 C1 C 0 1 Y N N 51.597 9.855 7.131 1.131 -0.704 4.684 C1 SP6 24 SP6 O1 O1 O 0 1 N N N 51.198 9.403 6.031 1.352 -0.811 5.889 O1 SP6 25 SP6 O2 O2 O 0 1 N N N 50.313 11.477 10.063 -0.731 1.221 2.218 O2 SP6 26 SP6 N6 N6 N 0 1 Y N N 50.672 10.445 8.027 0.287 0.256 4.095 N6 SP6 27 SP6 C19 C19 C 0 1 Y N N 48.447 7.484 9.915 2.151 3.599 6.480 C19 SP6 28 SP6 H41 1H4 H 0 1 N N N 48.788 11.406 8.146 -0.547 0.672 5.950 H41 SP6 29 SP6 H42 2H4 H 0 1 N N N 49.100 10.572 6.605 -1.341 1.447 4.579 H42 SP6 30 SP6 H61 1H6 H 0 1 N N N 52.820 12.394 10.806 0.000 -0.000 0.000 H61 SP6 31 SP6 H10 H10 H 0 1 N N N 46.871 6.048 9.634 2.593 5.598 5.810 H10 SP6 32 SP6 H13 H13 H 0 1 N N N 46.021 7.121 7.575 0.948 5.531 3.954 H13 SP6 33 SP6 H15 H15 H 0 1 N N N 47.102 9.161 6.688 -0.418 3.503 3.579 H15 SP6 34 SP6 H17 H17 H 0 1 N N N 49.902 9.055 9.930 1.511 1.596 6.926 H17 SP6 35 SP6 H111 1H11 H 0 0 N N N 58.265 11.054 12.893 0.304 -2.329 -3.712 H111 SP6 36 SP6 H112 2H11 H 0 0 N N N 56.952 12.165 13.499 1.667 -1.212 -3.880 H112 SP6 37 SP6 H16 H16 H 0 1 N N N 58.263 11.049 15.617 -2.015 -1.544 -3.971 H16 SP6 38 SP6 H18 H18 H 0 1 N N N 57.771 9.481 17.469 -3.508 0.143 -4.990 H18 SP6 39 SP6 H14 H14 H 0 1 N N N 55.371 9.086 13.140 1.308 1.169 -4.374 H14 SP6 40 SP6 H12 H12 H 0 1 N N N 54.877 7.511 14.983 -0.194 2.849 -5.392 H12 SP6 41 SP6 H9 H9 H 0 1 N N N 56.062 7.701 17.145 -2.603 2.340 -5.702 H9 SP6 42 SP6 H2 H2 H 0 1 N N N 53.679 9.357 6.821 2.450 -2.397 4.159 H2 SP6 43 SP6 H19 H19 H 0 1 N N N 48.825 7.018 10.813 2.872 3.629 7.293 H19 SP6 44 # 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 SP6 N1 C3 SING Y N 1 SP6 N1 C5 SING Y N 2 SP6 N1 C6 SING Y N 3 SP6 C4 N6 SING N N 4 SP6 C4 C21 SING N N 5 SP6 C4 H41 SING N N 6 SP6 C4 H42 SING N N 7 SP6 C5 N6 SING Y N 8 SP6 C5 O2 DOUB N N 9 SP6 C6 C8 DOUB Y N 10 SP6 C6 H61 SING N N 11 SP6 C7 C8 SING N N 12 SP6 C7 O4 SING N N 13 SP6 C7 O3 DOUB N N 14 SP6 C8 S1 SING Y N 15 SP6 C10 C13 SING Y N 16 SP6 C10 C19 DOUB Y N 17 SP6 C10 H10 SING N N 18 SP6 C13 C15 DOUB Y N 19 SP6 C13 H13 SING N N 20 SP6 C15 C21 SING Y N 21 SP6 C15 H15 SING N N 22 SP6 C17 C21 DOUB Y N 23 SP6 C17 C19 SING Y N 24 SP6 C17 H17 SING N N 25 SP6 C20 C11 SING N N 26 SP6 C20 C14 DOUB Y N 27 SP6 C20 C16 SING Y N 28 SP6 O4 C11 SING N N 29 SP6 C11 H111 SING N N 30 SP6 C11 H112 SING N N 31 SP6 C16 C18 DOUB Y N 32 SP6 C16 H16 SING N N 33 SP6 C18 C9 SING Y N 34 SP6 C18 H18 SING N N 35 SP6 C14 C12 SING Y N 36 SP6 C14 H14 SING N N 37 SP6 C12 C9 DOUB Y N 38 SP6 C12 H12 SING N N 39 SP6 C9 H9 SING N N 40 SP6 C3 C2 DOUB Y N 41 SP6 C3 S1 SING Y N 42 SP6 C2 C1 SING Y N 43 SP6 C2 H2 SING N N 44 SP6 C1 O1 DOUB N N 45 SP6 C1 N6 SING Y N 46 SP6 C19 H19 SING N N 47 # 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 SP6 SMILES ACDLabs 10.04 "O=C(OCc1ccccc1)C=2SC3=CC(=O)N(C(=O)N3C=2)Cc4ccccc4" SP6 SMILES_CANONICAL CACTVS 3.341 "O=C(OCc1ccccc1)C2=CN3C(=O)N(Cc4ccccc4)C(=O)C=C3S2" SP6 SMILES CACTVS 3.341 "O=C(OCc1ccccc1)C2=CN3C(=O)N(Cc4ccccc4)C(=O)C=C3S2" SP6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CN2C(=O)C=C3N(C2=O)C=C(S3)C(=O)OCc4ccccc4" SP6 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CN2C(=O)C=C3N(C2=O)C=C(S3)C(=O)OCc4ccccc4" SP6 InChI InChI 1.03 "InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2" SP6 InChIKey InChI 1.03 PLBINCOCFGQAJM-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 SP6 "SYSTEMATIC NAME" ACDLabs 10.04 "benzyl 6-benzyl-5,7-dioxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate" SP6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl 5,7-dioxo-6-(phenylmethyl)-[1,3]thiazolo[2,3-f]pyrimidine-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SP6 "Create component" 2007-02-16 RCSB SP6 "Modify descriptor" 2011-06-04 RCSB #