data_6KA # _chem_comp.id 6KA _chem_comp.name "N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Cl F N7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-21 _chem_comp.pdbx_modified_date 2016-08-05 _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 417.891 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KA _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 5JFO _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 6KA C1 C1 C 0 1 Y N N -34.710 -46.390 43.913 5.483 -0.183 0.729 C1 6KA 1 6KA C2 C2 C 0 1 Y N N -33.460 -46.239 44.691 5.010 0.539 -0.350 C2 6KA 2 6KA C3 C3 C 0 1 Y N N -32.978 -44.873 44.958 5.110 1.920 -0.356 C3 6KA 3 6KA C4 C4 C 0 1 Y N N -33.698 -43.791 44.504 5.683 2.576 0.720 C4 6KA 4 6KA C5 C5 C 0 1 Y N N -34.867 -43.993 43.786 6.156 1.853 1.798 C5 6KA 5 6KA C6 C6 C 0 1 Y N N -35.369 -45.254 43.494 6.057 0.474 1.804 C6 6KA 6 6KA C9 C7 C 0 1 N N N -32.659 -47.411 45.182 4.386 -0.176 -1.521 C9 6KA 7 6KA C11 C8 C 0 1 Y N N -30.290 -46.752 44.439 1.968 0.098 -2.129 C11 6KA 8 6KA C12 C9 C 0 1 Y N N -29.589 -47.054 43.287 0.780 -0.218 -1.567 C12 6KA 9 6KA C13 C10 C 0 1 Y N N -30.423 -47.830 42.500 1.039 -0.847 -0.338 C13 6KA 10 6KA C16 C11 C 0 1 Y N N -31.145 -48.721 40.384 -1.272 -1.202 0.262 C16 6KA 11 6KA C18 C12 C 0 1 Y N N -33.205 -49.238 39.056 -3.733 -1.150 0.042 C18 6KA 12 6KA C21 C13 C 0 1 N N S -34.668 -49.401 38.780 -5.238 -1.218 0.103 C21 6KA 13 6KA C22 C14 C 0 1 N N N -34.941 -50.256 37.532 -5.760 -2.030 -1.083 C22 6KA 14 6KA C25 C15 C 0 1 Y N N -35.713 -46.195 37.724 -6.601 2.070 0.702 C25 6KA 15 6KA C26 C16 C 0 1 Y N N -36.609 -46.320 38.780 -6.545 2.046 -0.695 C26 6KA 16 6KA F8 F1 F 0 1 N N N -31.856 -44.680 45.651 4.648 2.627 -1.411 F8 6KA 17 6KA CL7 CL1 CL 0 0 N N N -35.402 -47.991 43.516 5.352 -1.914 0.741 CL7 6KA 18 6KA N10 N1 N 0 1 Y N N -31.482 -47.348 44.326 2.945 -0.317 -1.296 N10 6KA 19 6KA N14 N2 N 0 1 Y N N -31.603 -48.049 43.127 2.340 -0.902 -0.176 N14 6KA 20 6KA N15 N3 N 0 1 N N N -30.198 -48.388 41.285 0.077 -1.326 0.560 N15 6KA 21 6KA N20 N4 N 0 1 Y N N -30.846 -49.235 39.163 -1.776 -0.669 -0.814 N20 6KA 22 6KA N19 N5 N 0 1 Y N N -32.033 -49.548 38.405 -3.033 -0.645 -0.921 N19 6KA 23 6KA S17 S1 S 0 1 Y N N -32.847 -48.600 40.625 -2.615 -1.746 1.270 S17 6KA 24 6KA N23 N6 N 0 1 Y N N -35.366 -48.095 38.673 -5.790 0.138 0.048 N23 6KA 25 6KA C27 C17 C 0 1 Y N N -36.376 -47.550 39.363 -6.043 0.847 -1.071 C27 6KA 26 6KA N24 N7 N 0 1 Y N N -34.930 -47.278 37.615 -6.148 0.927 1.149 N24 6KA 27 6KA C28 C18 C 0 1 N N N -35.810 -44.908 36.951 -7.091 3.218 1.547 C28 6KA 28 6KA H1 H1 H 0 1 N N N -33.353 -42.788 44.706 5.762 3.653 0.716 H1 6KA 29 6KA H2 H2 H 0 1 N N N -35.413 -43.129 43.438 6.604 2.365 2.637 H2 6KA 30 6KA H3 H3 H 0 1 N N N -36.287 -45.346 42.932 6.426 -0.090 2.647 H3 6KA 31 6KA H4 H4 H 0 1 N N N -33.205 -48.356 45.043 4.557 0.398 -2.431 H4 6KA 32 6KA H5 H5 H 0 1 N N N -32.390 -47.296 46.242 4.835 -1.164 -1.625 H5 6KA 33 6KA H6 H6 H 0 1 N N N -29.943 -46.152 45.268 2.110 0.592 -3.080 H6 6KA 34 6KA H7 H7 H 0 1 N N N -28.583 -46.744 43.046 -0.195 -0.022 -1.987 H7 6KA 35 6KA H8 H8 H 0 1 N N N -35.104 -49.938 39.635 -5.542 -1.697 1.034 H8 6KA 36 6KA H9 H9 H 0 1 N N N -34.418 -51.219 37.625 -6.848 -2.079 -1.039 H9 6KA 37 6KA H10 H10 H 0 1 N N N -36.023 -50.433 37.439 -5.456 -1.551 -2.014 H10 6KA 38 6KA H11 H11 H 0 1 N N N -34.578 -49.727 36.639 -5.349 -3.039 -1.042 H11 6KA 39 6KA H12 H12 H 0 1 N N N -37.347 -45.593 39.086 -6.850 2.844 -1.357 H12 6KA 40 6KA H13 H13 H 0 1 N N N -29.247 -48.568 41.035 0.354 -1.744 1.390 H13 6KA 41 6KA H14 H14 H 0 1 N N N -36.900 -47.983 40.202 -5.875 0.517 -2.086 H14 6KA 42 6KA H15 H15 H 0 1 N N N -35.064 -44.908 36.143 -8.162 3.110 1.719 H15 6KA 43 6KA H16 H16 H 0 1 N N N -36.818 -44.815 36.520 -6.567 3.215 2.503 H16 6KA 44 6KA H17 H17 H 0 1 N N N -35.620 -44.060 37.625 -6.899 4.158 1.030 H17 6KA 45 # 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 6KA C28 C25 SING N N 1 6KA C22 C21 SING N N 2 6KA N24 C25 DOUB Y N 3 6KA N24 N23 SING Y N 4 6KA C25 C26 SING Y N 5 6KA N19 C18 DOUB Y N 6 6KA N19 N20 SING Y N 7 6KA N23 C21 SING N N 8 6KA N23 C27 SING Y N 9 6KA C26 C27 DOUB Y N 10 6KA C21 C18 SING N N 11 6KA C18 S17 SING Y N 12 6KA N20 C16 DOUB Y N 13 6KA C16 S17 SING Y N 14 6KA C16 N15 SING N N 15 6KA N15 C13 SING N N 16 6KA C13 N14 DOUB Y N 17 6KA C13 C12 SING Y N 18 6KA N14 N10 SING Y N 19 6KA C12 C11 DOUB Y N 20 6KA C6 C5 DOUB Y N 21 6KA C6 C1 SING Y N 22 6KA CL7 C1 SING N N 23 6KA C5 C4 SING Y N 24 6KA C1 C2 DOUB Y N 25 6KA N10 C11 SING Y N 26 6KA N10 C9 SING N N 27 6KA C4 C3 DOUB Y N 28 6KA C2 C3 SING Y N 29 6KA C2 C9 SING N N 30 6KA C3 F8 SING N N 31 6KA C4 H1 SING N N 32 6KA C5 H2 SING N N 33 6KA C6 H3 SING N N 34 6KA C9 H4 SING N N 35 6KA C9 H5 SING N N 36 6KA C11 H6 SING N N 37 6KA C12 H7 SING N N 38 6KA C21 H8 SING N N 39 6KA C22 H9 SING N N 40 6KA C22 H10 SING N N 41 6KA C22 H11 SING N N 42 6KA C26 H12 SING N N 43 6KA N15 H13 SING N N 44 6KA C27 H14 SING N N 45 6KA C28 H15 SING N N 46 6KA C28 H16 SING N N 47 6KA C28 H17 SING N N 48 # 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 6KA SMILES ACDLabs 12.01 "c1(c(c(F)ccc1)Cn2ccc(n2)Nc4sc(C(C)n3ccc(n3)C)nn4)Cl" 6KA InChI InChI 1.03 "InChI=1S/C18H17ClFN7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1" 6KA InChIKey InChI 1.03 NXJALABMYVGINA-LBPRGKRZSA-N 6KA SMILES_CANONICAL CACTVS 3.385 "C[C@H](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2" 6KA SMILES CACTVS 3.385 "C[CH](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2" 6KA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccn(n1)[C@@H](C)c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F" 6KA SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccn(n1)C(C)c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F" # 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 6KA "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine" 6KA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-5-[(1~{S})-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6KA "Create component" 2016-04-21 RCSB 6KA "Initial release" 2016-08-10 RCSB #