data_40K # _chem_comp.id 40K _chem_comp.name "[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-05 _chem_comp.pdbx_modified_date 2015-08-07 _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 390.867 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40K _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 4XGK _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 40K C10 C1 C 0 1 Y N N 44.199 60.048 48.339 3.010 -0.251 0.322 C10 40K 1 40K C13 C2 C 0 1 Y N N 43.935 62.585 45.671 4.560 -3.336 -1.025 C13 40K 2 40K C20 C3 C 0 1 Y N N 43.152 56.552 45.142 -1.886 -1.675 0.255 C20 40K 3 40K C21 C4 C 0 1 Y N N 42.825 56.081 43.889 -3.094 -2.335 0.177 C21 40K 4 40K C22 C5 C 0 1 Y N N 42.215 54.840 43.791 -4.274 -1.616 0.079 C22 40K 5 40K C24 C6 C 0 1 Y N N 41.932 54.075 44.924 -4.249 -0.232 0.059 C24 40K 6 40K O01 O1 O 0 1 N N N 41.659 53.852 50.302 -0.872 4.521 -0.203 O01 40K 7 40K C02 C7 C 0 1 N N N 41.100 54.978 50.193 -0.563 3.909 -1.198 C02 40K 8 40K O03 O2 O 0 1 N N N 39.931 55.176 50.633 -0.397 4.557 -2.361 O03 40K 9 40K C04 C8 C 0 1 N N N 41.831 56.098 49.534 -0.363 2.417 -1.132 C04 40K 10 40K C05 C9 C 0 1 N N S 43.204 55.802 48.916 -0.611 1.931 0.298 C05 40K 11 40K S06 S1 S 0 1 N N N 44.347 56.543 49.928 0.649 2.637 1.395 S06 40K 12 40K C07 C10 C 0 1 Y N N 44.413 58.251 49.603 1.982 1.561 0.982 C07 40K 13 40K N08 N1 N 0 1 Y N N 44.752 59.340 50.346 3.265 1.762 1.005 N08 40K 14 40K N09 N2 N 0 1 Y N N 44.621 60.468 49.554 3.881 0.697 0.616 N09 40K 15 40K C11 C11 C 0 1 Y N N 43.919 60.773 47.181 3.319 -1.609 -0.154 C11 40K 16 40K C12 C12 C 0 1 Y N N 44.334 62.070 46.900 4.512 -2.012 -0.642 C12 40K 17 40K C14 C13 C 0 1 Y N N 43.172 61.722 44.890 3.420 -4.014 -0.861 C14 40K 18 40K S15 S2 S 0 1 Y N N 43.007 60.266 45.800 2.189 -2.956 -0.184 S15 40K 19 40K N16 N3 N 0 1 Y N N 44.079 58.699 48.372 1.767 0.269 0.550 N16 40K 20 40K N17 N4 N 0 1 N N N 43.678 57.813 47.346 0.497 -0.286 0.419 N17 40K 21 40K C18 C14 C 0 1 N N N 43.262 56.427 47.546 -0.566 0.434 0.325 C18 40K 22 40K C19 C15 C 0 1 Y N N 42.882 55.787 46.271 -1.854 -0.278 0.235 C19 40K 23 40K CL23 CL1 CL 0 0 N N N 41.799 54.243 42.231 -5.791 -2.455 -0.019 CL23 40K 24 40K C25 C16 C 0 1 Y N N 42.265 54.548 46.189 -3.048 0.440 0.137 C25 40K 25 40K H1 H1 H 0 1 N N N 44.198 63.581 45.347 5.451 -3.790 -1.432 H1 40K 26 40K H2 H2 H 0 1 N N N 43.620 57.520 45.247 -0.967 -2.236 0.335 H2 40K 27 40K H3 H3 H 0 1 N N N 43.039 56.664 43.005 -3.120 -3.414 0.191 H3 40K 28 40K H4 H4 H 0 1 N N N 41.453 53.113 44.818 -5.173 0.323 -0.018 H4 40K 29 40K H5 H5 H 0 1 N N N 39.599 54.376 51.023 -0.536 5.514 -2.354 H5 40K 30 40K H6 H6 H 0 1 N N N 41.976 56.883 50.291 -1.062 1.926 -1.809 H6 40K 31 40K H7 H7 H 0 1 N N N 41.186 56.480 48.729 0.659 2.173 -1.425 H7 40K 32 40K H8 H8 H 0 1 N N N 43.401 54.720 48.879 -1.597 2.265 0.623 H8 40K 33 40K H9 H9 H 0 1 N N N 44.930 62.643 47.594 5.362 -1.350 -0.725 H9 40K 34 40K H10 H10 H 0 1 N N N 42.765 61.924 43.910 3.276 -5.056 -1.107 H10 40K 35 40K H11 H11 H 0 1 N N N 42.051 53.971 47.076 -3.030 1.520 0.121 H11 40K 36 # 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 40K CL23 C22 SING N N 1 40K C22 C21 DOUB Y N 2 40K C22 C24 SING Y N 3 40K C21 C20 SING Y N 4 40K C14 C13 DOUB Y N 5 40K C14 S15 SING Y N 6 40K C24 C25 DOUB Y N 7 40K C20 C19 DOUB Y N 8 40K C13 C12 SING Y N 9 40K S15 C11 SING Y N 10 40K C25 C19 SING Y N 11 40K C19 C18 SING N N 12 40K C12 C11 DOUB Y N 13 40K C11 C10 SING N N 14 40K N17 C18 DOUB N N 15 40K N17 N16 SING N N 16 40K C18 C05 SING N N 17 40K C10 N16 SING Y N 18 40K C10 N09 DOUB Y N 19 40K N16 C07 SING Y N 20 40K C05 C04 SING N N 21 40K C05 S06 SING N N 22 40K C04 C02 SING N N 23 40K N09 N08 SING Y N 24 40K C07 S06 SING N N 25 40K C07 N08 DOUB Y N 26 40K C02 O01 DOUB N N 27 40K C02 O03 SING N N 28 40K C13 H1 SING N N 29 40K C20 H2 SING N N 30 40K C21 H3 SING N N 31 40K C24 H4 SING N N 32 40K O03 H5 SING N N 33 40K C04 H6 SING N N 34 40K C04 H7 SING N N 35 40K C05 H8 SING N N 36 40K C12 H9 SING N N 37 40K C14 H10 SING N N 38 40K C25 H11 SING N N 39 # 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 40K SMILES ACDLabs 12.01 "Clc4ccc(C1=Nn2c(nnc2SC1CC(=O)O)c3sccc3)cc4" 40K InChI InChI 1.03 "InChI=1S/C16H11ClN4O2S2/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1" 40K InChIKey InChI 1.03 PIDZXRXAOSMZRQ-LBPRGKRZSA-N 40K SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4" 40K SMILES CACTVS 3.385 "OC(=O)C[CH]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4" 40K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(sc1)c2nnc3n2N=C([C@@H](S3)CC(=O)O)c4ccc(cc4)Cl" 40K SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(sc1)c2nnc3n2N=C(C(S3)CC(=O)O)c4ccc(cc4)Cl" # 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 40K "SYSTEMATIC NAME" ACDLabs 12.01 "[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid" 40K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(7S)-6-(4-chlorophenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 40K "Create component" 2015-01-05 RCSB 40K "Initial release" 2015-08-12 RCSB #