data_IWP # _chem_comp.id IWP _chem_comp.name "5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 F2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-29 _chem_comp.pdbx_modified_date 2020-07-17 _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 355.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IWP _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 6WQE _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 IWP C01 C1 C 0 1 Y N N -4.274 11.771 -5.578 -4.313 -2.029 1.280 C01 IWP 1 IWP C02 C2 C 0 1 Y N N -3.275 12.681 -5.903 -3.697 -3.242 1.526 C02 IWP 2 IWP C03 C3 C 0 1 Y N N -5.607 12.097 -5.803 -3.800 -1.174 0.322 C03 IWP 3 IWP C04 C4 C 0 1 Y N N -3.612 13.947 -6.367 -2.564 -3.598 0.819 C04 IWP 4 IWP C05 C5 C 0 1 Y N N -11.291 12.513 -5.572 -3.513 1.928 -0.553 C05 IWP 5 IWP C06 C6 C 0 1 Y N N -11.580 12.298 -4.296 -4.220 3.015 -0.172 C06 IWP 6 IWP C07 C7 C 0 1 Y N N -9.692 11.559 -8.054 0.284 1.669 0.079 C07 IWP 7 IWP C08 C8 C 0 1 Y N N -8.488 9.682 -11.841 4.494 1.460 0.794 C08 IWP 8 IWP C09 C9 C 0 1 N N N -7.404 13.781 -6.324 -2.109 -0.596 -1.430 C09 IWP 9 IWP C10 C10 C 0 1 Y N N -5.946 13.377 -6.222 -2.668 -1.528 -0.386 C10 IWP 10 IWP C11 C11 C 0 1 Y N N -4.947 14.288 -6.547 -2.046 -2.740 -0.136 C11 IWP 11 IWP C12 C12 C 0 1 Y N N -9.198 10.364 -12.812 5.209 0.334 0.421 C12 IWP 12 IWP C13 C13 C 0 1 Y N N -9.961 12.147 -5.698 -2.182 2.221 -0.136 C13 IWP 13 IWP C14 C14 C 0 1 Y N N -8.717 11.938 -9.040 1.108 0.582 -0.262 C14 IWP 14 IWP C15 C15 C 0 1 Y N N -9.267 12.235 -6.943 -0.988 1.363 -0.306 C15 IWP 15 IWP C16 C16 C 0 1 Y N N -8.875 11.387 -10.378 2.569 0.492 -0.022 C16 IWP 16 IWP C17 C17 C 0 1 Y N N -9.731 11.597 -12.484 4.523 -0.718 -0.189 C17 IWP 17 IWP F18 F1 F 0 1 N N N -5.274 15.500 -7.039 -0.939 -3.088 -0.828 F18 IWP 18 IWP F19 F2 F 0 1 N N N -9.368 9.840 -14.044 6.540 0.256 0.641 F19 IWP 19 IWP N20 N1 N 0 1 Y N N -8.312 10.187 -10.614 3.192 1.505 0.563 N20 IWP 20 IWP N21 N2 N 0 1 Y N N -9.570 12.125 -11.264 3.217 -0.605 -0.390 N21 IWP 21 IWP N22 N3 N 0 1 Y N N -7.751 12.792 -8.552 0.361 -0.342 -0.830 N22 IWP 22 IWP N23 N4 N 0 1 Y N N -9.406 11.715 -4.564 -2.230 3.404 0.428 N23 IWP 23 IWP N24 N5 N 0 1 Y N N -8.162 12.930 -7.241 -0.959 0.124 -0.876 N24 IWP 24 IWP O25 O1 O 0 1 N N N -10.440 12.310 -13.406 5.183 -1.839 -0.571 O25 IWP 25 IWP O26 O2 O 0 1 Y N N -10.497 11.812 -3.603 -3.351 3.856 0.409 O26 IWP 26 IWP H01 H1 H 0 1 N N N -4.016 10.813 -5.152 -5.198 -1.751 1.833 H01 IWP 27 IWP H02 H2 H 0 1 N N N -2.237 12.404 -5.795 -4.102 -3.911 2.271 H02 IWP 28 IWP H03 H3 H 0 1 N N N -6.378 11.356 -5.652 -4.284 -0.228 0.128 H03 IWP 29 IWP H04 H4 H 0 1 N N N -2.836 14.666 -6.588 -2.083 -4.546 1.012 H04 IWP 30 IWP H05 H5 H 0 1 N N N -11.947 12.890 -6.342 -3.873 1.041 -1.053 H05 IWP 31 IWP H06 H6 H 0 1 N N N -12.548 12.482 -3.855 -5.279 3.176 -0.308 H06 IWP 32 IWP H07 H7 H 0 1 N N N -10.545 10.905 -8.163 0.601 2.580 0.563 H07 IWP 33 IWP H08 H8 H 0 1 N N N -8.065 8.717 -12.079 4.993 2.290 1.272 H08 IWP 34 IWP H091 H9 H 0 0 N N N -7.457 14.820 -6.682 -1.792 -1.172 -2.299 H091 IWP 35 IWP H092 H10 H 0 0 N N N -7.859 13.714 -5.325 -2.876 0.118 -1.728 H092 IWP 36 IWP H25 H11 H 0 1 N N N -10.732 13.127 -13.019 5.222 -2.524 0.110 H25 IWP 37 # # 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 IWP F19 C12 SING N N 1 IWP O25 C17 SING N N 2 IWP C12 C17 DOUB Y N 3 IWP C12 C08 SING Y N 4 IWP C17 N21 SING Y N 5 IWP C08 N20 DOUB Y N 6 IWP N21 C16 DOUB Y N 7 IWP N20 C16 SING Y N 8 IWP C16 C14 SING N N 9 IWP C14 N22 DOUB Y N 10 IWP C14 C07 SING Y N 11 IWP N22 N24 SING Y N 12 IWP C07 C15 DOUB Y N 13 IWP N24 C15 SING Y N 14 IWP N24 C09 SING N N 15 IWP F18 C11 SING N N 16 IWP C15 C13 SING N N 17 IWP C11 C04 DOUB Y N 18 IWP C11 C10 SING Y N 19 IWP C04 C02 SING Y N 20 IWP C09 C10 SING N N 21 IWP C10 C03 DOUB Y N 22 IWP C02 C01 DOUB Y N 23 IWP C03 C01 SING Y N 24 IWP C13 C05 SING Y N 25 IWP C13 N23 DOUB Y N 26 IWP C05 C06 DOUB Y N 27 IWP N23 O26 SING Y N 28 IWP C06 O26 SING Y N 29 IWP C01 H01 SING N N 30 IWP C02 H02 SING N N 31 IWP C03 H03 SING N N 32 IWP C04 H04 SING N N 33 IWP C05 H05 SING N N 34 IWP C06 H06 SING N N 35 IWP C07 H07 SING N N 36 IWP C08 H08 SING N N 37 IWP C09 H091 SING N N 38 IWP C09 H092 SING N N 39 IWP O25 H25 SING N N 40 # # 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 IWP SMILES ACDLabs 12.01 "c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4ccon4)F" IWP InChI InChI 1.03 "InChI=1S/C17H11F2N5O2/c18-11-4-2-1-3-10(11)9-24-15(13-5-6-26-23-13)7-14(22-24)16-20-8-12(19)17(25)21-16/h1-8H,9H2,(H,20,21,25)" IWP InChIKey InChI 1.03 LIVYVCAUBHXIMI-UHFFFAOYSA-N IWP SMILES_CANONICAL CACTVS 3.385 "Oc1nc(ncc1F)c2cc(n(Cc3ccccc3F)n2)c4ccon4" IWP SMILES CACTVS 3.385 "Oc1nc(ncc1F)c2cc(n(Cc3ccccc3F)n2)c4ccon4" IWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4ccon4)F" IWP SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4ccon4)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 IWP "SYSTEMATIC NAME" ACDLabs 12.01 "5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol" IWP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-fluoranyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IWP "Create component" 2020-04-29 RCSB IWP "Initial release" 2020-07-22 RCSB ##