data_9WK # _chem_comp.id 9WK _chem_comp.name "4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 Cl F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-19 _chem_comp.pdbx_modified_date 2018-02-09 _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 372.824 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9WK _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 5OIS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9WK C10 C1 C 0 1 Y N N -0.212 92.320 -49.173 1.623 2.431 0.024 C10 9WK 1 9WK C13 C2 C 0 1 Y N N 2.034 93.869 -49.632 1.923 0.095 -1.442 C13 9WK 2 9WK C17 C3 C 0 1 N N N -3.443 93.850 -46.779 -3.211 1.609 0.512 C17 9WK 3 9WK C20 C4 C 0 1 Y N N -2.377 94.037 -43.120 -5.985 -0.132 -1.367 C20 9WK 4 9WK C21 C5 C 0 1 Y N N -2.247 92.702 -42.842 -6.091 -1.321 -0.665 C21 9WK 5 9WK C24 C6 C 0 1 Y N N -2.881 92.110 -45.031 -4.336 -0.609 0.803 C24 9WK 6 9WK C01 C7 C 0 1 N N N 3.336 87.335 -52.134 7.208 -0.835 2.250 C01 9WK 7 9WK C02 C8 C 0 1 Y N N 3.492 88.573 -51.294 6.298 -0.889 1.050 C02 9WK 8 9WK C03 C9 C 0 1 Y N N 3.947 88.688 -49.972 5.757 -2.048 0.486 C03 9WK 9 9WK C04 C10 C 0 1 Y N N 3.878 90.029 -49.663 4.992 -1.675 -0.578 C04 9WK 10 9WK N05 N1 N 0 1 N N N 4.220 90.683 -48.523 4.276 -2.526 -1.414 N05 9WK 11 9WK N06 N2 N 0 1 Y N N 3.381 90.654 -50.772 5.056 -0.327 -0.673 N06 9WK 12 9WK C07 C11 C 0 1 N N N 3.111 92.073 -51.020 4.381 0.498 -1.678 C07 9WK 13 9WK C08 C12 C 0 1 Y N N 1.964 92.605 -50.197 3.019 0.895 -1.170 C08 9WK 14 9WK C09 C13 C 0 1 Y N N 0.823 91.839 -49.966 2.867 2.062 -0.443 C09 9WK 15 9WK C11 C14 C 0 1 Y N N -0.147 93.604 -48.629 0.515 1.623 -0.237 C11 9WK 16 9WK C12 C15 C 0 1 Y N N 1.011 94.352 -48.831 0.674 0.450 -0.975 C12 9WK 17 9WK C14 C16 C 0 1 N N N -1.203 94.142 -47.719 -0.820 2.009 0.267 C14 9WK 18 9WK O15 O1 O 0 1 N N N -0.979 95.119 -47.009 -0.955 3.032 0.910 O15 9WK 19 9WK N16 N3 N 0 1 N N N -2.366 93.479 -47.684 -1.888 1.227 0.013 N16 9WK 20 9WK C18 C17 C 0 1 Y N N -3.069 93.451 -45.372 -4.224 0.574 0.094 C18 9WK 21 9WK C19 C18 C 0 1 Y N N -2.786 94.404 -44.393 -5.052 0.814 -0.986 C19 9WK 22 9WK F22 F1 F 0 1 N N N -1.830 92.338 -41.607 -6.999 -2.249 -1.040 F22 9WK 23 9WK C23 C19 C 0 1 Y N N -2.498 91.711 -43.761 -5.266 -1.559 0.421 C23 9WK 24 9WK CL2 CL1 CL 0 0 N N N -3.212 90.883 -46.207 -3.301 -0.906 2.165 CL25 9WK 25 9WK N26 N4 N 0 1 Y N N 3.149 89.758 -51.783 5.876 0.140 0.362 N26 9WK 26 9WK H1 H1 H 0 1 N N N -1.072 91.697 -48.976 1.507 3.341 0.595 H1 9WK 27 9WK H2 H2 H 0 1 N N N 2.900 94.487 -49.819 2.046 -0.813 -2.013 H2 9WK 28 9WK H3 H3 H 0 1 N N N -3.602 94.938 -46.823 -3.185 1.673 1.599 H3 9WK 29 9WK H4 H4 H 0 1 N N N -4.367 93.332 -47.075 -3.490 2.578 0.097 H4 9WK 30 9WK H5 H5 H 0 1 N N N -2.167 94.783 -42.368 -6.628 0.055 -2.214 H5 9WK 31 9WK H6 H6 H 0 1 N N N 2.925 87.608 -53.117 8.245 -0.904 1.923 H6 9WK 32 9WK H7 H7 H 0 1 N N N 4.317 86.856 -52.267 7.055 0.106 2.779 H7 9WK 33 9WK H8 H8 H 0 1 N N N 2.651 86.635 -51.632 6.981 -1.667 2.917 H8 9WK 34 9WK H9 H9 H 0 1 N N N 4.283 87.889 -49.328 5.917 -3.058 0.831 H9 9WK 35 9WK H10 H10 H 0 1 N N N 4.558 90.026 -47.850 4.294 -3.484 -1.262 H10 9WK 36 9WK H11 H11 H 0 1 N N N 4.936 91.352 -48.724 3.758 -2.161 -2.149 H11 9WK 37 9WK H12 H12 H 0 1 N N N 4.015 92.650 -50.776 4.972 1.394 -1.869 H12 9WK 38 9WK H13 H13 H 0 1 N N N 2.869 92.203 -52.085 4.273 -0.070 -2.602 H13 9WK 39 9WK H14 H14 H 0 1 N N N 0.742 90.858 -50.410 3.725 2.687 -0.242 H14 9WK 40 9WK H15 H15 H 0 1 N N N 1.113 95.318 -48.359 -0.181 -0.175 -1.189 H15 9WK 41 9WK H16 H16 H 0 1 N N N -2.499 92.703 -48.301 -1.781 0.411 -0.501 H16 9WK 42 9WK H17 H17 H 0 1 N N N -2.888 95.452 -44.632 -4.970 1.742 -1.534 H17 9WK 43 9WK H18 H18 H 0 1 N N N -2.401 90.667 -43.504 -5.354 -2.482 0.974 H18 9WK 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 9WK C01 C02 SING N N 1 9WK N26 C02 DOUB Y N 2 9WK N26 N06 SING Y N 3 9WK C02 C03 SING Y N 4 9WK C07 N06 SING N N 5 9WK C07 C08 SING N N 6 9WK N06 C04 SING Y N 7 9WK C08 C09 DOUB Y N 8 9WK C08 C13 SING Y N 9 9WK C03 C04 DOUB Y N 10 9WK C09 C10 SING Y N 11 9WK C04 N05 SING N N 12 9WK C13 C12 DOUB Y N 13 9WK C10 C11 DOUB Y N 14 9WK C12 C11 SING Y N 15 9WK C11 C14 SING N N 16 9WK C14 N16 SING N N 17 9WK C14 O15 DOUB N N 18 9WK N16 C17 SING N N 19 9WK C17 C18 SING N N 20 9WK CL2 C24 SING N N 21 9WK C18 C24 DOUB Y N 22 9WK C18 C19 SING Y N 23 9WK C24 C23 SING Y N 24 9WK C19 C20 DOUB Y N 25 9WK C23 C21 DOUB Y N 26 9WK C20 C21 SING Y N 27 9WK C21 F22 SING N N 28 9WK C10 H1 SING N N 29 9WK C13 H2 SING N N 30 9WK C17 H3 SING N N 31 9WK C17 H4 SING N N 32 9WK C20 H5 SING N N 33 9WK C01 H6 SING N N 34 9WK C01 H7 SING N N 35 9WK C01 H8 SING N N 36 9WK C03 H9 SING N N 37 9WK N05 H10 SING N N 38 9WK N05 H11 SING N N 39 9WK C07 H12 SING N N 40 9WK C07 H13 SING N N 41 9WK C09 H14 SING N N 42 9WK C12 H15 SING N N 43 9WK N16 H16 SING N N 44 9WK C19 H17 SING N N 45 9WK C23 H18 SING N N 46 # 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 9WK InChI InChI 1.03 "InChI=1S/C19H18ClFN4O/c1-12-8-18(22)25(24-12)11-13-2-4-14(5-3-13)19(26)23-10-15-6-7-16(21)9-17(15)20/h2-9H,10-11,22H2,1H3,(H,23,26)" 9WK InChIKey InChI 1.03 HOVSFDUYYXXWGJ-UHFFFAOYSA-N 9WK SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1" 9WK SMILES CACTVS 3.385 "Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1" 9WK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)N" 9WK SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)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 9WK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9WK "Create component" 2017-07-19 EBI 9WK "Initial release" 2018-02-14 RCSB #