data_1H7 # _chem_comp.id 1H7 _chem_comp.name "N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 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 2013-02-04 _chem_comp.pdbx_modified_date 2013-04-26 _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 371.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1H7 _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 4J0V _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 1H7 C2 C2 C 0 1 Y N N -22.164 -43.394 -2.292 6.082 0.487 0.815 C2 1H7 1 1H7 C4 C4 C 0 1 Y N N -21.419 -41.772 -3.872 3.789 0.449 0.122 C4 1H7 2 1H7 C6 C6 C 0 1 Y N N -20.068 -42.058 -1.992 5.188 -1.225 -0.630 C6 1H7 3 1H7 C7 C7 C 0 1 N N N -21.522 -41.093 -5.177 2.435 1.050 0.142 C7 1H7 4 1H7 C10 C10 C 0 1 N N N -20.743 -43.682 -0.296 7.558 -1.309 0.016 C10 1H7 5 1H7 C1 C1 C 0 1 Y N N -20.958 -43.041 -1.546 6.272 -0.681 0.067 C1 1H7 6 1H7 C3 C3 C 0 1 Y N N -22.360 -42.729 -3.497 4.820 1.054 0.838 C3 1H7 7 1H7 N5 N5 N 0 1 Y N N -20.358 -41.463 -3.137 4.004 -0.659 -0.577 N5 1H7 8 1H7 N8 N8 N 0 1 N N N -20.388 -40.479 -5.656 1.431 0.472 -0.547 N8 1H7 9 1H7 O9 O9 O 0 1 N N N -22.569 -41.163 -5.780 2.229 2.063 0.780 O9 1H7 10 1H7 N11 N11 N 0 1 N N N -20.559 -44.181 0.680 8.578 -1.807 -0.025 N11 1H7 11 1H7 C12 C12 C 0 1 Y N N -20.153 -39.846 -6.906 0.132 0.982 -0.451 C12 1H7 12 1H7 C13 C13 C 0 1 Y N N -21.173 -39.605 -7.816 -0.070 2.350 -0.319 C13 1H7 13 1H7 C14 C14 C 0 1 Y N N -20.846 -39.100 -9.078 -1.353 2.851 -0.224 C14 1H7 14 1H7 C15 C15 C 0 1 Y N N -19.504 -38.802 -9.367 -2.438 1.992 -0.262 C15 1H7 15 1H7 C16 C16 C 0 1 Y N N -18.471 -39.056 -8.429 -2.239 0.628 -0.394 C16 1H7 16 1H7 C17 C17 C 0 1 Y N N -18.822 -39.576 -7.204 -0.958 0.122 -0.495 C17 1H7 17 1H7 C18 C18 C 0 1 N N R -16.996 -38.769 -8.762 -3.422 -0.305 -0.434 C18 1H7 18 1H7 C19 C19 C 0 1 N N N -16.771 -37.292 -9.147 -4.313 0.054 -1.625 C19 1H7 19 1H7 C20 C20 C 0 1 N N N -16.440 -41.210 -9.298 -5.214 -1.338 0.941 C20 1H7 20 1H7 O21 O21 O 0 1 N N N -15.635 -41.131 -8.086 -4.458 -2.553 0.962 O21 1H7 21 1H7 C22 C22 C 0 1 N N N -15.486 -40.044 -7.343 -3.454 -2.673 0.074 C22 1H7 22 1H7 N23 N23 N 0 1 N N N -16.080 -38.919 -7.607 -2.951 -1.681 -0.577 N23 1H7 23 1H7 N24 N24 N 0 1 N N N -14.656 -40.130 -6.223 -2.936 -3.924 -0.152 N24 1H7 24 1H7 C25 C25 C 0 1 N N R -16.548 -39.771 -9.836 -4.226 -0.165 0.863 C25 1H7 25 1H7 F26 F26 F 0 1 N N N -15.260 -39.412 -10.249 -4.927 1.045 0.856 F26 1H7 26 1H7 F27 F27 F 0 1 N N N -19.187 -38.322 -10.608 -3.693 2.485 -0.169 F27 1H7 27 1H7 H1 H1 H 0 1 N N N -22.864 -44.131 -1.927 6.899 0.931 1.364 H1 1H7 28 1H7 H2 H2 H 0 1 N N N -19.185 -41.797 -1.427 5.324 -2.126 -1.210 H2 1H7 29 1H7 H3 H3 H 0 1 N N N -23.213 -42.947 -4.122 4.636 1.955 1.405 H3 1H7 30 1H7 H4 H4 H 0 1 N N N -19.610 -40.478 -5.028 1.609 -0.298 -1.110 H4 1H7 31 1H7 H5 H5 H 0 1 N N N -22.202 -39.804 -7.554 0.776 3.020 -0.289 H5 1H7 32 1H7 H6 H6 H 0 1 N N N -21.614 -38.941 -9.820 -1.511 3.915 -0.121 H6 1H7 33 1H7 H7 H7 H 0 1 N N N -18.057 -39.776 -6.468 -0.803 -0.942 -0.597 H7 1H7 34 1H7 H8 H8 H 0 1 N N N -17.116 -36.643 -8.329 -3.742 -0.043 -2.548 H8 1H7 35 1H7 H9 H9 H 0 1 N N N -15.699 -37.119 -9.325 -5.169 -0.620 -1.654 H9 1H7 36 1H7 H10 H10 H 0 1 N N N -17.337 -37.061 -10.062 -4.663 1.081 -1.520 H10 1H7 37 1H7 H11 H11 H 0 1 N N N -17.440 -41.607 -9.067 -5.869 -1.326 0.069 H11 1H7 38 1H7 H12 H12 H 0 1 N N N -15.951 -41.859 -10.039 -5.810 -1.258 1.850 H12 1H7 39 1H7 H13 H13 H 0 1 N N N -14.198 -40.992 -6.005 -3.294 -4.690 0.323 H13 1H7 40 1H7 H14 H14 H 0 1 N N N -14.520 -39.330 -5.639 -2.213 -4.042 -0.787 H14 1H7 41 1H7 H15 H15 H 0 1 N N N -17.259 -39.749 -10.675 -3.551 -0.195 1.719 H15 1H7 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 1H7 F27 C15 SING N N 1 1H7 F26 C25 SING N N 2 1H7 C25 C20 SING N N 3 1H7 C25 C18 SING N N 4 1H7 C15 C14 DOUB Y N 5 1H7 C15 C16 SING Y N 6 1H7 C20 O21 SING N N 7 1H7 C19 C18 SING N N 8 1H7 C14 C13 SING Y N 9 1H7 C18 C16 SING N N 10 1H7 C18 N23 SING N N 11 1H7 C16 C17 DOUB Y N 12 1H7 O21 C22 SING N N 13 1H7 C13 C12 DOUB Y N 14 1H7 N23 C22 DOUB N N 15 1H7 C22 N24 SING N N 16 1H7 C17 C12 SING Y N 17 1H7 C12 N8 SING N N 18 1H7 O9 C7 DOUB N N 19 1H7 N8 C7 SING N N 20 1H7 C7 C4 SING N N 21 1H7 C4 C3 DOUB Y N 22 1H7 C4 N5 SING Y N 23 1H7 C3 C2 SING Y N 24 1H7 N5 C6 DOUB Y N 25 1H7 C2 C1 DOUB Y N 26 1H7 C6 C1 SING Y N 27 1H7 C1 C10 SING N N 28 1H7 C10 N11 TRIP N N 29 1H7 C2 H1 SING N N 30 1H7 C6 H2 SING N N 31 1H7 C3 H3 SING N N 32 1H7 N8 H4 SING N N 33 1H7 C13 H5 SING N N 34 1H7 C14 H6 SING N N 35 1H7 C17 H7 SING N N 36 1H7 C19 H8 SING N N 37 1H7 C19 H9 SING N N 38 1H7 C19 H10 SING N N 39 1H7 C20 H11 SING N N 40 1H7 C20 H12 SING N N 41 1H7 N24 H13 SING N N 42 1H7 N24 H14 SING N N 43 1H7 C25 H15 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 1H7 SMILES ACDLabs 12.01 "FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C" 1H7 InChI InChI 1.03 "InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1" 1H7 InChIKey InChI 1.03 ALKHFUPBQSAGMS-MAUKXSAKSA-N 1H7 SMILES_CANONICAL CACTVS 3.370 "C[C@@]1(N=C(N)OC[C@@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" 1H7 SMILES CACTVS 3.370 "C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" 1H7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1([C@H](COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" 1H7 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#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 1H7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" 1H7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[(4R,5R)-2-azanyl-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1H7 "Create component" 2013-02-04 RCSB 1H7 "Initial release" 2013-05-01 RCSB #