data_5T5 # _chem_comp.id 5T5 _chem_comp.name "[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 Cl F2 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-27 _chem_comp.pdbx_modified_date 2016-02-19 _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 407.798 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5T5 _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 5EZX _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 5T5 C4 C1 C 0 1 N N N -19.537 38.257 92.206 -0.667 0.113 2.025 C4 5T5 1 5T5 C6 C2 C 0 1 N N N -20.890 40.333 91.737 -2.738 0.768 0.601 C6 5T5 2 5T5 C7 C3 C 0 1 N N N -15.947 40.269 91.775 0.960 -2.821 0.021 C7 5T5 3 5T5 C8 C4 C 0 1 Y N N -21.264 41.312 90.680 -4.063 0.228 0.256 C8 5T5 4 5T5 C20 C5 C 0 1 Y N N -22.372 42.114 90.876 -4.260 -1.151 0.136 C20 5T5 5 5T5 C21 C6 C 0 1 Y N N -16.202 36.764 96.247 4.692 1.344 -0.232 C21 5T5 6 5T5 C22 C7 C 0 1 Y N N -20.946 42.341 88.550 -6.377 0.528 -0.269 C22 5T5 7 5T5 C26 C8 C 0 1 Y N N -17.537 37.134 96.199 3.529 2.091 -0.356 C26 5T5 8 5T5 C28 C9 C 0 1 Y N N -22.051 43.145 88.793 -6.485 -0.848 -0.379 C28 5T5 9 5T5 CL CL1 CL 0 0 N N N -20.050 42.535 87.020 -7.759 1.542 -0.545 CL 5T5 10 5T5 N13 N1 N 0 1 Y N N -22.725 42.995 89.945 -5.445 -1.633 -0.172 N13 5T5 11 5T5 C14 C10 C 0 1 Y N N -20.538 41.425 89.490 -5.151 1.088 0.048 C14 5T5 12 5T5 O15 O1 O 0 1 N N N -21.682 40.094 92.634 -2.578 1.965 0.702 O15 5T5 13 5T5 C2 C11 C 0 1 N N R -19.555 39.673 91.661 -1.579 -0.169 0.829 C2 5T5 14 5T5 C1 C12 C 0 1 N N R -19.056 39.420 93.071 -0.170 0.384 0.604 C1 5T5 15 5T5 C3 C13 C 0 1 N N S -17.536 39.529 93.223 0.879 -0.570 0.029 C3 5T5 16 5T5 C9 C14 C 0 1 N N N -17.138 40.940 93.679 0.437 -1.112 -1.353 C9 5T5 17 5T5 O10 O2 O 0 1 N N N -16.183 41.352 92.692 0.892 -2.478 -1.281 O10 5T5 18 5T5 N17 N2 N 0 1 N N N -14.991 40.302 90.830 1.025 -4.123 0.451 N17 5T5 19 5T5 N5 N3 N 0 1 N N N -16.745 39.312 92.001 0.963 -1.807 0.830 N5 5T5 20 5T5 C11 C15 C 0 1 Y N N -17.085 38.553 94.283 2.224 0.105 -0.063 C11 5T5 21 5T5 C19 C16 C 0 1 Y N N -17.971 38.025 95.226 2.298 1.470 -0.271 C19 5T5 22 5T5 C25 C17 C 0 1 Y N N -15.304 37.296 95.315 4.614 -0.027 -0.029 C25 5T5 23 5T5 C18 C18 C 0 1 Y N N -15.747 38.182 94.341 3.381 -0.643 0.055 C18 5T5 24 5T5 O16 O3 O 0 1 N N N -15.777 35.876 97.209 5.904 1.952 -0.315 O16 5T5 25 5T5 C12 C19 C 0 1 N N N -14.487 35.949 97.849 7.058 1.120 -0.179 C12 5T5 26 5T5 F23 F1 F 0 1 N N N -13.649 34.991 97.330 7.037 0.495 1.072 F23 5T5 27 5T5 F24 F2 F 0 1 N N N -13.911 37.192 97.738 7.055 0.149 -1.186 F24 5T5 28 5T5 H1 H1 H 0 1 N N N -20.482 37.747 92.445 -0.906 0.975 2.647 H1 5T5 29 5T5 H2 H2 H 0 1 N N N -18.814 37.526 91.815 -0.247 -0.744 2.550 H2 5T5 30 5T5 H3 H3 H 0 1 N N N -22.950 42.025 91.784 -3.433 -1.827 0.298 H3 5T5 31 5T5 H4 H4 H 0 1 N N N -18.237 36.731 96.916 3.587 3.157 -0.517 H4 5T5 32 5T5 H5 H5 H 0 1 N N N -22.364 43.880 88.067 -7.441 -1.287 -0.626 H5 5T5 33 5T5 H6 H6 H 0 1 N N N -19.672 40.804 89.313 -5.037 2.158 0.140 H6 5T5 34 5T5 H7 H7 H 0 1 N N N -18.840 39.961 90.876 -1.758 -1.211 0.567 H7 5T5 35 5T5 H8 H8 H 0 1 N N N -19.686 39.737 93.915 -0.081 1.424 0.291 H8 5T5 36 5T5 H9 H9 H 0 1 N N N -16.684 40.916 94.680 -0.647 -1.065 -1.462 H9 5T5 37 5T5 H10 H10 H 0 1 N N N -18.009 41.611 93.688 0.933 -0.575 -2.161 H10 5T5 38 5T5 H11 H11 H 0 1 N N N -14.860 39.518 90.223 1.077 -4.319 1.400 H11 5T5 39 5T5 H12 H12 H 0 1 N N N -14.411 41.111 90.734 1.019 -4.848 -0.194 H12 5T5 40 5T5 H13 H13 H 0 1 N N N -19.011 38.315 95.198 1.393 2.051 -0.366 H13 5T5 41 5T5 H14 H14 H 0 1 N N N -14.261 37.016 95.353 5.518 -0.611 0.063 H14 5T5 42 5T5 H15 H15 H 0 1 N N N -15.047 38.585 93.624 3.320 -1.709 0.217 H15 5T5 43 5T5 H16 H16 H 0 1 N N N -14.638 35.733 98.917 7.957 1.730 -0.265 H16 5T5 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 5T5 CL C22 SING N N 1 5T5 C22 C28 DOUB Y N 2 5T5 C22 C14 SING Y N 3 5T5 C28 N13 SING Y N 4 5T5 C14 C8 DOUB Y N 5 5T5 N13 C20 DOUB Y N 6 5T5 C8 C20 SING Y N 7 5T5 C8 C6 SING N N 8 5T5 N17 C7 SING N N 9 5T5 C2 C6 SING N N 10 5T5 C2 C4 SING N N 11 5T5 C2 C1 SING N N 12 5T5 C6 O15 DOUB N N 13 5T5 C7 N5 DOUB N N 14 5T5 C7 O10 SING N N 15 5T5 N5 C3 SING N N 16 5T5 C4 C1 SING N N 17 5T5 O10 C9 SING N N 18 5T5 C1 C3 SING N N 19 5T5 C3 C9 SING N N 20 5T5 C3 C11 SING N N 21 5T5 C11 C18 DOUB Y N 22 5T5 C11 C19 SING Y N 23 5T5 C18 C25 SING Y N 24 5T5 C19 C26 DOUB Y N 25 5T5 C25 C21 DOUB Y N 26 5T5 C26 C21 SING Y N 27 5T5 C21 O16 SING N N 28 5T5 O16 C12 SING N N 29 5T5 F23 C12 SING N N 30 5T5 F24 C12 SING N N 31 5T5 C4 H1 SING N N 32 5T5 C4 H2 SING N N 33 5T5 C20 H3 SING N N 34 5T5 C26 H4 SING N N 35 5T5 C28 H5 SING N N 36 5T5 C14 H6 SING N N 37 5T5 C2 H7 SING N N 38 5T5 C1 H8 SING N N 39 5T5 C9 H9 SING N N 40 5T5 C9 H10 SING N N 41 5T5 N17 H11 SING N N 42 5T5 N17 H12 SING N N 43 5T5 C19 H13 SING N N 44 5T5 C25 H14 SING N N 45 5T5 C18 H15 SING N N 46 5T5 C12 H16 SING N N 47 # 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 5T5 InChI InChI 1.03 "InChI=1S/C19H16ClF2N3O3/c20-12-5-10(7-24-8-12)16(26)14-6-15(14)19(9-27-18(23)25-19)11-1-3-13(4-2-11)28-17(21)22/h1-5,7-8,14-15,17H,6,9H2,(H2,23,25)/t14-,15-,19-/m1/s1" 5T5 InChIKey InChI 1.03 AVRZQFKBYKMVDH-SPYBWZPUSA-N 5T5 SMILES_CANONICAL CACTVS 3.385 "NC1=N[C@@](CO1)([C@@H]2C[C@H]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4" 5T5 SMILES CACTVS 3.385 "NC1=N[C](CO1)([CH]2C[CH]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4" 5T5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1[C@]2(COC(=N2)N)[C@@H]3C[C@H]3C(=O)c4cc(cnc4)Cl)OC(F)F" 5T5 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C2(COC(=N2)N)C3CC3C(=O)c4cc(cnc4)Cl)OC(F)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 5T5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5T5 "Create component" 2015-11-27 EBI 5T5 "Initial release" 2016-02-24 RCSB #