data_7H0 # _chem_comp.id 7H0 _chem_comp.name "7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Cl F3 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-24 _chem_comp.pdbx_modified_date 2016-11-25 _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 419.809 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7H0 _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 5TP9 _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 7H0 C4 C1 C 0 1 N N N -17.952 -10.423 27.802 -4.205 -0.889 -0.646 C4 7H0 1 7H0 C14 C2 C 0 1 N N N -16.531 -14.811 25.400 0.295 0.449 1.391 C14 7H0 2 7H0 C6 C3 C 0 1 N N N -18.472 -11.632 27.174 -3.340 0.290 -0.543 C6 7H0 3 7H0 C11 C4 C 0 1 N N N -16.240 -12.792 26.738 -1.601 -0.857 0.765 C11 7H0 4 7H0 C7 C5 C 0 1 N N N -19.784 -11.871 26.960 -3.696 1.459 -1.103 C7 7H0 5 7H0 C9 C6 C 0 1 N N N -18.374 -13.617 25.992 -1.421 1.387 0.162 C9 7H0 6 7H0 C13 C7 C 0 1 N N N -15.711 -13.944 26.055 -0.365 -0.748 1.405 C13 7H0 7 7H0 N3 N1 N 0 1 N N N -17.487 -9.525 26.935 -5.190 -1.083 0.253 N3 7H0 8 7H0 C1 C8 C 0 1 N N N -18.005 -7.170 26.663 -7.029 -2.281 1.332 C1 7H0 9 7H0 C2 C9 C 0 1 N N N -17.103 -8.172 27.308 -5.988 -2.312 0.212 C2 7H0 10 7H0 O5 O1 O 0 1 N N N -17.953 -10.281 29.023 -4.037 -1.690 -1.547 O5 7H0 11 7H0 S8 S1 S 0 1 N N N -20.077 -13.322 26.084 -2.376 2.581 -0.733 S8 7H0 12 7H0 N10 N2 N 0 1 N N N -17.651 -12.646 26.647 -2.135 0.230 0.134 N10 7H0 13 7H0 O12 O2 O 0 1 N N N -15.593 -12.007 27.415 -2.202 -1.920 0.768 O12 7H0 14 7H0 N15 N3 N 0 1 N N N -17.894 -14.655 25.377 -0.254 1.486 0.768 N15 7H0 15 7H0 C16 C10 C 0 1 N N N -16.101 -16.047 24.661 1.628 0.593 2.080 C16 7H0 16 7H0 N17 N4 N 0 1 Y N N -14.774 -15.916 24.091 2.705 0.389 1.108 N17 7H0 17 7H0 C18 C11 C 0 1 Y N N -13.615 -16.517 24.448 3.289 1.346 0.357 C18 7H0 18 7H0 C19 C12 C 0 1 Y N N -12.647 -16.135 23.563 4.235 0.750 -0.408 C19 7H0 19 7H0 C20 C13 C 0 1 Y N N -13.303 -15.235 22.714 4.227 -0.617 -0.113 C20 7H0 20 7H0 N21 N5 N 0 1 Y N N -14.586 -15.090 23.023 3.314 -0.834 0.799 N21 7H0 21 7H0 C22 C14 C 0 1 N N N -12.717 -14.457 21.629 5.121 -1.660 -0.733 C22 7H0 22 7H0 F23 F1 F 0 1 N N N -13.274 -14.701 20.448 6.451 -1.401 -0.382 F23 7H0 23 7H0 F24 F2 F 0 1 N N N -12.849 -13.161 21.812 4.754 -2.927 -0.267 F24 7H0 24 7H0 F25 F3 F 0 1 N N N -11.435 -14.719 21.533 4.990 -1.619 -2.125 F25 7H0 25 7H0 CL2 CL1 CL 0 0 N N N -13.323 -17.427 25.878 2.899 3.038 0.370 CL2 7H0 26 7H0 C27 C15 C 0 1 N N N -21.010 -11.100 27.368 -4.953 1.753 -1.881 C27 7H0 27 7H0 H1 H1 H 0 1 N N N -14.646 -14.123 26.063 0.067 -1.602 1.906 H1 7H0 28 7H0 H3 H3 H 0 1 N N N -17.397 -9.795 25.976 -5.371 -0.410 0.927 H3 7H0 29 7H0 H4 H4 H 0 1 N N N -17.698 -6.156 26.958 -7.622 -3.195 1.302 H4 7H0 30 7H0 H5 H5 H 0 1 N N N -17.941 -7.269 25.569 -6.524 -2.207 2.296 H5 7H0 31 7H0 H6 H6 H 0 1 N N N -19.041 -7.348 26.987 -7.682 -1.419 1.197 H6 7H0 32 7H0 H7 H7 H 0 1 N N N -16.068 -7.988 26.984 -6.492 -2.385 -0.751 H7 7H0 33 7H0 H8 H8 H 0 1 N N N -17.169 -8.066 28.401 -5.334 -3.174 0.347 H8 7H0 34 7H0 H9 H9 H 0 1 N N N -16.817 -16.240 23.849 1.709 1.592 2.508 H9 7H0 35 7H0 H10 H10 H 0 1 N N N -16.103 -16.896 25.361 1.708 -0.150 2.874 H10 7H0 36 7H0 H11 H11 H 0 1 N N N -11.616 -16.453 23.527 4.880 1.243 -1.119 H11 7H0 37 7H0 H12 H12 H 0 1 N N N -21.909 -11.627 27.017 -5.703 2.176 -1.213 H12 7H0 38 7H0 H13 H13 H 0 1 N N N -21.041 -11.013 28.464 -4.730 2.466 -2.675 H13 7H0 39 7H0 H14 H14 H 0 1 N N N -20.976 -10.095 26.922 -5.334 0.830 -2.318 H14 7H0 40 # 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 7H0 F23 C22 SING N N 1 7H0 F25 C22 SING N N 2 7H0 C22 F24 SING N N 3 7H0 C22 C20 SING N N 4 7H0 C20 N21 DOUB Y N 5 7H0 C20 C19 SING Y N 6 7H0 N21 N17 SING Y N 7 7H0 C19 C18 DOUB Y N 8 7H0 N17 C18 SING Y N 9 7H0 N17 C16 SING N N 10 7H0 C18 CL2 SING N N 11 7H0 C16 C14 SING N N 12 7H0 N15 C14 SING N N 13 7H0 N15 C9 DOUB N N 14 7H0 C14 C13 DOUB N N 15 7H0 C9 S8 SING N N 16 7H0 C9 N10 SING N N 17 7H0 C13 C11 SING N N 18 7H0 S8 C7 SING N N 19 7H0 N10 C11 SING N N 20 7H0 N10 C6 SING N N 21 7H0 C1 C2 SING N N 22 7H0 C11 O12 DOUB N N 23 7H0 N3 C2 SING N N 24 7H0 N3 C4 SING N N 25 7H0 C7 C6 DOUB N N 26 7H0 C7 C27 SING N N 27 7H0 C6 C4 SING N N 28 7H0 C4 O5 DOUB N N 29 7H0 C13 H1 SING N N 30 7H0 N3 H3 SING N N 31 7H0 C1 H4 SING N N 32 7H0 C1 H5 SING N N 33 7H0 C1 H6 SING N N 34 7H0 C2 H7 SING N N 35 7H0 C2 H8 SING N N 36 7H0 C16 H9 SING N N 37 7H0 C16 H10 SING N N 38 7H0 C19 H11 SING N N 39 7H0 C27 H12 SING N N 40 7H0 C27 H13 SING N N 41 7H0 C27 H14 SING N N 42 # 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 7H0 SMILES ACDLabs 12.01 "C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cn3c(Cl)cc(n3)C(F)(F)F)NCC" 7H0 InChI InChI 1.03 "InChI=1S/C15H13ClF3N5O2S/c1-3-20-13(26)12-7(2)27-14-21-8(4-11(25)24(12)14)6-23-10(16)5-9(22-23)15(17,18)19/h4-5H,3,6H2,1-2H3,(H,20,26)" 7H0 InChIKey InChI 1.03 MQDBLHZAPZLITE-UHFFFAOYSA-N 7H0 SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cn3nc(cc3Cl)C(F)(F)F" 7H0 SMILES CACTVS 3.385 "CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cn3nc(cc3Cl)C(F)(F)F" 7H0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cn3c(cc(n3)C(F)(F)F)Cl)C" 7H0 SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cn3c(cc(n3)C(F)(F)F)Cl)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 7H0 "SYSTEMATIC NAME" ACDLabs 12.01 "7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide" 7H0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-~{N}-ethyl-2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7H0 "Create component" 2016-10-24 RCSB 7H0 "Initial release" 2016-11-30 RCSB #