data_7J2 # _chem_comp.id 7J2 _chem_comp.name "(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 F N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-31 _chem_comp.pdbx_modified_date 2017-01-20 _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 436.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7J2 _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 5TQH _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 7J2 C1 C1 C 0 1 Y N N 28.627 25.837 31.922 5.453 0.003 0.287 C1 7J2 1 7J2 C2 C2 C 0 1 Y N N 28.338 24.593 32.535 6.276 -0.537 1.273 C2 7J2 2 7J2 C3 C3 C 0 1 Y N N 28.498 24.403 33.923 7.539 -0.019 1.474 C3 7J2 3 7J2 C11 C4 C 0 1 N N N 22.748 22.534 27.877 -6.987 2.023 -0.311 C11 7J2 4 7J2 C13 C5 C 0 1 N N N 22.315 24.437 28.970 -4.807 1.813 -0.956 C13 7J2 5 7J2 C16 C6 C 0 1 N N N 25.332 23.170 28.299 -6.522 0.443 1.601 C16 7J2 6 7J2 C17 C7 C 0 1 N N N 25.424 23.160 29.859 -5.691 1.533 2.280 C17 7J2 7 7J2 C18 C8 C 0 1 N N N 26.069 21.954 27.685 -7.975 0.541 2.073 C18 7J2 8 7J2 C20 C9 C 0 1 Y N N 25.451 27.233 26.524 -2.029 -1.252 -0.413 C20 7J2 9 7J2 C22 C10 C 0 1 Y N N 23.772 26.004 27.679 -4.174 -0.424 -0.255 C22 7J2 10 7J2 C23 C11 C 0 1 Y N N 22.996 27.182 27.786 -4.611 -1.678 0.172 C23 7J2 11 7J2 C24 C12 C 0 1 Y N N 23.508 28.366 27.252 -3.684 -2.696 0.287 C24 7J2 12 7J2 C25 C13 C 0 1 Y N N 28.004 26.182 27.710 1.648 -1.561 -0.340 C25 7J2 13 7J2 C26 C14 C 0 1 N N S 27.691 26.211 26.202 0.272 -2.131 -0.572 C26 7J2 14 7J2 C28 C15 C 0 1 N N N 28.943 26.348 25.298 0.276 -2.969 -1.852 C28 7J2 15 7J2 C30 C16 C 0 1 Y N N 28.799 24.970 29.558 3.623 -1.622 0.831 C30 7J2 16 7J2 C4 C17 C 0 1 Y N N 28.904 25.496 34.707 7.989 1.036 0.697 C4 7J2 17 7J2 C5 C18 C 0 1 Y N N 29.167 26.759 34.120 7.174 1.576 -0.285 C5 7J2 18 7J2 C6 C19 C 0 1 Y N N 29.030 26.922 32.730 5.910 1.064 -0.493 C6 7J2 19 7J2 F7 F1 F 0 1 N N N 29.056 25.291 36.011 9.226 1.541 0.898 F7 7J2 20 7J2 C8 C20 C 0 1 N N N 29.580 27.956 34.968 7.669 2.723 -1.127 C8 7J2 21 7J2 C9 C21 C 0 1 Y N N 28.413 25.991 30.445 4.096 -0.555 0.063 C9 7J2 22 7J2 C10 C22 C 0 1 N N S 23.950 23.478 27.597 -6.465 0.628 0.083 C10 7J2 23 7J2 O12 O1 O 0 1 N N N 22.171 23.114 29.054 -5.844 2.658 -0.954 O12 7J2 24 7J2 N14 N1 N 0 1 N N N 23.341 24.702 28.116 -5.071 0.630 -0.385 N14 7J2 25 7J2 O15 O2 O 0 1 N N N 21.650 25.192 29.657 -3.725 2.092 -1.433 O15 7J2 26 7J2 N19 N2 N 0 1 Y N N 24.724 28.361 26.654 -2.416 -2.454 -0.009 N19 7J2 27 7J2 N21 N3 N 0 1 Y N N 24.963 26.093 27.046 -2.887 -0.251 -0.536 N21 7J2 28 7J2 N27 N4 N 0 1 N N N 26.671 27.222 25.912 -0.694 -1.037 -0.707 N27 7J2 29 7J2 N29 N5 N 0 1 Y N N 28.580 25.070 28.225 2.408 -2.088 0.599 N29 7J2 30 7J2 C31 C23 C 0 1 Y N N 27.747 27.098 29.892 3.256 -0.027 -0.921 C31 7J2 31 7J2 N32 N6 N 0 1 Y N N 27.575 27.173 28.548 2.055 -0.553 -1.087 N32 7J2 32 7J2 H1 H1 H 0 1 N N N 27.988 23.773 31.926 5.926 -1.359 1.880 H1 7J2 33 7J2 H2 H2 H 0 1 N N N 28.313 23.439 34.373 8.178 -0.436 2.239 H2 7J2 34 7J2 H3 H3 H 0 1 N N N 22.034 22.539 27.040 -7.819 1.937 -1.010 H3 7J2 35 7J2 H4 H4 H 0 1 N N N 23.086 21.504 28.065 -7.289 2.585 0.573 H4 7J2 36 7J2 H5 H5 H 0 1 N N N 25.960 24.026 28.010 -6.121 -0.536 1.863 H5 7J2 37 7J2 H6 H6 H 0 1 N N N 26.455 22.929 30.165 -5.731 1.401 3.361 H6 7J2 38 7J2 H7 H7 H 0 1 N N N 25.139 24.148 30.249 -4.656 1.463 1.944 H7 7J2 39 7J2 H8 H8 H 0 1 N N N 24.742 22.396 30.261 -6.092 2.512 2.018 H8 7J2 40 7J2 H9 H9 H 0 1 N N N 27.019 21.794 28.216 -8.586 -0.170 1.517 H9 7J2 41 7J2 H10 H10 H 0 1 N N N 25.440 21.057 27.781 -8.027 0.312 3.137 H10 7J2 42 7J2 H11 H11 H 0 1 N N N 26.272 22.147 26.621 -8.345 1.552 1.900 H11 7J2 43 7J2 H12 H12 H 0 1 N N N 22.030 27.166 28.269 -5.651 -1.849 0.408 H12 7J2 44 7J2 H13 H13 H 0 1 N N N 22.938 29.281 27.315 -3.990 -3.678 0.615 H13 7J2 45 7J2 H14 H14 H 0 1 N N N 27.250 25.232 25.963 -0.008 -2.760 0.274 H14 7J2 46 7J2 H15 H15 H 0 1 N N N 29.672 25.567 25.559 0.555 -2.340 -2.697 H15 7J2 47 7J2 H16 H16 H 0 1 N N N 28.648 26.237 24.244 0.994 -3.783 -1.751 H16 7J2 48 7J2 H17 H17 H 0 1 N N N 29.397 27.338 25.449 -0.719 -3.382 -2.019 H17 7J2 49 7J2 H18 H18 H 0 1 N N N 29.281 24.086 29.949 4.240 -2.059 1.601 H18 7J2 50 7J2 H19 H19 H 0 1 N N N 29.234 27.882 32.279 5.275 1.485 -1.258 H19 7J2 51 7J2 H20 H20 H 0 1 N N N 28.683 28.502 35.295 8.170 2.334 -2.013 H20 7J2 52 7J2 H21 H21 H 0 1 N N N 30.137 27.606 35.849 6.824 3.342 -1.430 H21 7J2 53 7J2 H22 H22 H 0 1 N N N 30.219 28.624 34.372 8.370 3.324 -0.547 H22 7J2 54 7J2 H23 H23 H 0 1 N N N 24.109 23.554 26.511 -7.038 -0.151 -0.420 H23 7J2 55 7J2 H24 H24 H 0 1 N N N 27.091 28.106 26.116 -0.397 -0.163 -1.003 H24 7J2 56 7J2 H25 H25 H 0 1 N N N 27.375 27.884 30.532 3.583 0.798 -1.536 H25 7J2 57 # 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 7J2 C28 C26 SING N N 1 7J2 N27 C26 SING N N 2 7J2 N27 C20 SING N N 3 7J2 C26 C25 SING N N 4 7J2 C20 N19 DOUB Y N 5 7J2 C20 N21 SING Y N 6 7J2 N19 C24 SING Y N 7 7J2 N21 C22 DOUB Y N 8 7J2 C24 C23 DOUB Y N 9 7J2 C10 C11 SING N N 10 7J2 C10 N14 SING N N 11 7J2 C10 C16 SING N N 12 7J2 C22 C23 SING Y N 13 7J2 C22 N14 SING N N 14 7J2 C18 C16 SING N N 15 7J2 C25 N29 DOUB Y N 16 7J2 C25 N32 SING Y N 17 7J2 C11 O12 SING N N 18 7J2 N14 C13 SING N N 19 7J2 N29 C30 SING Y N 20 7J2 C16 C17 SING N N 21 7J2 N32 C31 DOUB Y N 22 7J2 C13 O12 SING N N 23 7J2 C13 O15 DOUB N N 24 7J2 C30 C9 DOUB Y N 25 7J2 C31 C9 SING Y N 26 7J2 C9 C1 SING N N 27 7J2 C1 C2 DOUB Y N 28 7J2 C1 C6 SING Y N 29 7J2 C2 C3 SING Y N 30 7J2 C6 C5 DOUB Y N 31 7J2 C3 C4 DOUB Y N 32 7J2 C5 C4 SING Y N 33 7J2 C5 C8 SING N N 34 7J2 C4 F7 SING N N 35 7J2 C2 H1 SING N N 36 7J2 C3 H2 SING N N 37 7J2 C11 H3 SING N N 38 7J2 C11 H4 SING N N 39 7J2 C16 H5 SING N N 40 7J2 C17 H6 SING N N 41 7J2 C17 H7 SING N N 42 7J2 C17 H8 SING N N 43 7J2 C18 H9 SING N N 44 7J2 C18 H10 SING N N 45 7J2 C18 H11 SING N N 46 7J2 C23 H12 SING N N 47 7J2 C24 H13 SING N N 48 7J2 C26 H14 SING N N 49 7J2 C28 H15 SING N N 50 7J2 C28 H16 SING N N 51 7J2 C28 H17 SING N N 52 7J2 C30 H18 SING N N 53 7J2 C6 H19 SING N N 54 7J2 C8 H20 SING N N 55 7J2 C8 H21 SING N N 56 7J2 C8 H22 SING N N 57 7J2 C10 H23 SING N N 58 7J2 N27 H24 SING N N 59 7J2 C31 H25 SING N N 60 # 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 7J2 SMILES ACDLabs 12.01 "c1(ccc(F)c(C)c1)c2cnc(nc2)C(C)Nc4nccc(N3C(OCC3C(C)C)=O)n4" 7J2 InChI InChI 1.03 "InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1" 7J2 InChIKey InChI 1.03 JDCYIMQAIKEACU-HNAYVOBHSA-N 7J2 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ncc(cn3)c4ccc(F)c(C)c4)n2" 7J2 SMILES CACTVS 3.385 "CC(C)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3ncc(cn3)c4ccc(F)c(C)c4)n2" 7J2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1F)c2cnc(nc2)[C@H](C)Nc3nccc(n3)N4[C@H](COC4=O)C(C)C" 7J2 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1F)c2cnc(nc2)C(C)Nc3nccc(n3)N4C(COC4=O)C(C)C" # 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 7J2 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one" 7J2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-3-[2-[[(1~{S})-1-[5-(4-fluoranyl-3-methyl-phenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7J2 "Create component" 2016-10-31 RCSB 7J2 "Initial release" 2017-01-25 RCSB #