data_KA7 # _chem_comp.id KA7 _chem_comp.name "N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 Cl F2 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-16 _chem_comp.pdbx_modified_date 2019-10-04 _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 451.834 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KA7 _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 6N3O _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 KA7 C4 C1 C 0 1 Y N N -0.692 -14.180 14.751 0.282 1.874 -0.206 C4 KA7 1 KA7 C5 C2 C 0 1 Y N N -2.948 -13.220 10.240 4.249 0.716 0.740 C5 KA7 2 KA7 C6 C3 C 0 1 Y N N -2.236 -18.392 20.198 -6.533 1.284 -0.308 C6 KA7 3 KA7 C7 C4 C 0 1 Y N N -3.975 -16.859 20.466 -6.335 -1.081 0.086 C7 KA7 4 KA7 C8 C5 C 0 1 Y N N -5.024 -12.074 10.168 5.525 0.937 -1.270 C8 KA7 5 KA7 C10 C6 C 0 1 Y N N -1.944 -15.734 16.109 -1.695 0.509 -0.048 C10 KA7 6 KA7 C13 C7 C 0 1 Y N N -2.558 -16.176 14.965 -0.896 -0.619 0.160 C13 KA7 7 KA7 C15 C8 C 0 1 Y N N -3.658 -12.074 9.952 5.125 1.450 -0.051 C15 KA7 8 KA7 C17 C9 C 0 1 Y N N -3.523 -18.396 22.080 -8.389 -0.068 -0.143 C17 KA7 9 KA7 C1 C10 C 0 1 N N N -2.651 -16.777 18.394 -4.291 0.286 -0.082 C1 KA7 10 KA7 C2 C11 C 0 1 N N N -2.305 -16.306 17.346 -3.121 0.386 -0.067 C2 KA7 11 KA7 C3 C12 C 0 1 Y N N -1.323 -14.626 13.607 1.071 0.755 -0.006 C3 KA7 12 KA7 C9 C13 C 0 1 Y N N -2.955 -17.339 19.678 -5.718 0.163 -0.101 C9 KA7 13 KA7 C11 C14 C 0 1 Y N N -2.259 -15.631 13.742 0.486 -0.491 0.177 C11 KA7 14 KA7 C12 C15 C 0 1 Y N N -1.009 -14.734 15.988 -1.094 1.761 -0.225 C12 KA7 15 KA7 C14 C16 C 0 1 Y N N -3.668 -14.302 10.725 3.807 -0.509 0.273 C14 KA7 16 KA7 C16 C17 C 0 1 Y N N -5.038 -14.217 10.893 4.247 -0.959 -0.966 C16 KA7 17 KA7 C18 C18 C 0 1 N N N -7.077 -15.080 11.594 4.308 -2.566 -2.715 C18 KA7 18 KA7 N19 N1 N 0 1 Y N N -5.743 -13.108 10.632 5.077 -0.230 -1.692 N19 KA7 19 KA7 N20 N2 N 0 1 Y N N -2.512 -18.934 21.389 -7.844 1.128 -0.319 N20 KA7 20 KA7 N21 N3 N 0 1 Y N N -4.278 -17.367 21.664 -7.654 -1.151 0.061 N21 KA7 21 KA7 N22 N4 N 0 1 N N N -3.822 -18.935 23.325 -9.768 -0.186 -0.161 N22 KA7 22 KA7 N23 N5 N 0 1 N N N -3.029 -16.212 12.700 1.291 -1.618 0.379 N23 KA7 23 KA7 O24 O1 O 0 1 N N N -1.389 -15.600 10.713 3.262 -2.790 1.291 O24 KA7 24 KA7 O25 O2 O 0 1 N N N -3.532 -16.838 10.387 2.397 -0.722 2.395 O25 KA7 25 KA7 O26 O3 O 0 1 N N N -5.685 -15.345 11.365 3.820 -2.159 -1.435 O26 KA7 26 KA7 F27 F1 F 0 1 N N N -0.410 -14.297 17.091 -1.860 2.857 -0.415 F27 KA7 27 KA7 F28 F2 F 0 1 N N N -3.472 -17.149 15.006 -1.467 -1.830 0.344 F28 KA7 28 KA7 S29 S1 S 0 1 N N N -2.790 -15.812 11.075 2.702 -1.486 1.236 S29 KA7 29 KA7 CL CL1 CL 0 0 N N N -2.856 -10.652 9.356 5.710 2.993 0.487 CL KA7 30 KA7 H1 H1 H 0 1 N N N 0.050 -13.398 14.686 0.744 2.841 -0.344 H1 KA7 31 KA7 H2 H2 H 0 1 N N N -1.879 -13.273 10.095 3.925 1.091 1.699 H2 KA7 32 KA7 H3 H3 H 0 1 N N N -1.417 -18.796 19.621 -6.096 2.261 -0.452 H3 KA7 33 KA7 H4 H4 H 0 1 N N N -4.561 -16.030 20.098 -5.742 -1.968 0.253 H4 KA7 34 KA7 H5 H5 H 0 1 N N N -5.559 -11.163 9.944 6.202 1.505 -1.891 H5 KA7 35 KA7 H6 H6 H 0 1 N N N -1.092 -14.203 12.640 2.147 0.851 0.007 H6 KA7 36 KA7 H7 H7 H 0 1 N N N -7.567 -15.991 11.968 4.010 -1.835 -3.466 H7 KA7 37 KA7 H8 H8 H 0 1 N N N -7.180 -14.276 12.338 5.396 -2.633 -2.684 H8 KA7 38 KA7 H9 H9 H 0 1 N N N -7.551 -14.769 10.651 3.891 -3.540 -2.970 H9 KA7 39 KA7 H10 H10 H 0 1 N N N -3.195 -19.689 23.522 -10.320 0.599 -0.301 H10 KA7 40 KA7 H11 H11 H 0 1 N N N -3.725 -18.229 24.026 -10.182 -1.054 -0.034 H11 KA7 41 KA7 H12 H12 H 0 1 N N N -3.984 -15.995 12.904 1.022 -2.477 0.018 H12 KA7 42 # # 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 KA7 CL C15 SING N N 1 KA7 C15 C8 DOUB Y N 2 KA7 C15 C5 SING Y N 3 KA7 C8 N19 SING Y N 4 KA7 C5 C14 DOUB Y N 5 KA7 O25 S29 DOUB N N 6 KA7 N19 C16 DOUB Y N 7 KA7 O24 S29 DOUB N N 8 KA7 C14 C16 SING Y N 9 KA7 C14 S29 SING N N 10 KA7 C16 O26 SING N N 11 KA7 S29 N23 SING N N 12 KA7 O26 C18 SING N N 13 KA7 N23 C11 SING N N 14 KA7 C3 C11 DOUB Y N 15 KA7 C3 C4 SING Y N 16 KA7 C11 C13 SING Y N 17 KA7 C4 C12 DOUB Y N 18 KA7 C13 F28 SING N N 19 KA7 C13 C10 DOUB Y N 20 KA7 C12 C10 SING Y N 21 KA7 C12 F27 SING N N 22 KA7 C10 C2 SING N N 23 KA7 C2 C1 TRIP N N 24 KA7 C1 C9 SING N N 25 KA7 C9 C6 DOUB Y N 26 KA7 C9 C7 SING Y N 27 KA7 C6 N20 SING Y N 28 KA7 C7 N21 DOUB Y N 29 KA7 N20 C17 DOUB Y N 30 KA7 N21 C17 SING Y N 31 KA7 C17 N22 SING N N 32 KA7 C4 H1 SING N N 33 KA7 C5 H2 SING N N 34 KA7 C6 H3 SING N N 35 KA7 C7 H4 SING N N 36 KA7 C8 H5 SING N N 37 KA7 C3 H6 SING N N 38 KA7 C18 H7 SING N N 39 KA7 C18 H8 SING N N 40 KA7 C18 H9 SING N N 41 KA7 N22 H10 SING N N 42 KA7 N22 H11 SING N N 43 KA7 N23 H12 SING N N 44 # # 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 KA7 SMILES ACDLabs 12.01 "c2c(c(C#Cc1cnc(N)nc1)c(F)c(c2)NS(c3cc(cnc3OC)Cl)(=O)=O)F" KA7 InChI InChI 1.03 "InChI=1S/C18H12ClF2N5O3S/c1-29-17-15(6-11(19)9-23-17)30(27,28)26-14-5-4-13(20)12(16(14)21)3-2-10-7-24-18(22)25-8-10/h4-9,26H,1H3,(H2,22,24,25)" KA7 InChIKey InChI 1.03 JGHVXJKGYJYWOP-UHFFFAOYSA-N KA7 SMILES_CANONICAL CACTVS 3.385 "COc1ncc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F" KA7 SMILES CACTVS 3.385 "COc1ncc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F" KA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c(cc(cn1)Cl)S(=O)(=O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)F" KA7 SMILES "OpenEye OEToolkits" 2.0.6 "COc1c(cc(cn1)Cl)S(=O)(=O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)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 KA7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide" KA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[2-(2-azanylpyrimidin-5-yl)ethynyl]-2,4-bis(fluoranyl)phenyl]-5-chloranyl-2-methoxy-pyridine-3-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KA7 "Create component" 2018-11-16 RCSB KA7 "Initial release" 2019-10-09 RCSB ##