data_1HO # _chem_comp.id 1HO _chem_comp.name "N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-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 H13 F4 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-07 _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 407.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1HO _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 4J1C _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 1HO C27 C27 C 0 1 Y N N -22.217 -42.996 -3.406 -5.166 1.044 -0.862 C27 1HO 1 1HO C28 C28 C 0 1 N N N -20.583 -44.033 -0.269 -7.942 -1.224 0.091 C28 1HO 2 1HO C26 C26 C 0 1 Y N N -22.003 -43.684 -2.227 -6.437 0.499 -0.807 C26 1HO 3 1HO O22 O22 O 0 1 N N N -22.497 -41.319 -5.727 -2.559 2.012 -0.859 O22 1HO 4 1HO C20 C20 C 0 1 N N N -21.430 -41.381 -5.097 -2.779 1.034 -0.172 C20 1HO 5 1HO N19 N19 N 0 1 N N N -20.260 -40.859 -5.554 -1.782 0.474 0.541 N19 1HO 6 1HO C15 C15 C 0 1 Y N N -21.095 -39.717 -7.531 -0.252 2.314 0.218 C15 1HO 7 1HO C16 C16 C 0 1 Y N N -20.802 -39.110 -8.747 1.039 2.790 0.102 C16 1HO 8 1HO C17 C17 C 0 1 Y N N -19.479 -38.983 -9.158 2.111 1.917 0.184 C17 1HO 9 1HO C1 C1 C 0 1 N N N -15.387 -40.438 -7.395 3.053 -2.774 0.080 C1 1HO 10 1HO C3 C3 C 0 1 N N S -16.954 -39.277 -8.803 3.058 -0.384 0.470 C3 1HO 11 1HO C8 C8 C 0 1 Y N N -18.401 -39.462 -8.345 1.890 0.564 0.382 C8 1HO 12 1HO C4 C4 C 0 1 N N N -16.596 -40.440 -9.784 3.865 -0.321 -0.830 C4 1HO 13 1HO C5 C5 C 0 1 N N N -16.459 -41.771 -9.075 4.838 -1.511 -0.844 C5 1HO 14 1HO C9 C9 C 0 1 N N N -16.833 -37.858 -9.329 3.954 0.019 1.643 C9 1HO 15 1HO N2 N2 N 0 1 N N N -16.025 -39.327 -7.695 2.565 -1.744 0.680 N2 1HO 16 1HO O6 O6 O 0 1 N N N -15.410 -41.563 -8.117 4.063 -2.714 -0.808 O6 1HO 17 1HO N7 N7 N 0 1 N N N -14.586 -40.469 -6.307 2.516 -4.005 0.367 N7 1HO 18 1HO F10 F10 F 0 1 N N N -15.450 -37.641 -9.567 4.424 1.321 1.445 F10 1HO 19 1HO F11 F11 F 0 1 N N N -17.501 -40.619 -10.773 3.004 -0.403 -1.930 F11 1HO 20 1HO F12 F12 F 0 1 N N N -15.451 -40.243 -10.492 4.584 0.877 -0.881 F12 1HO 21 1HO C13 C13 C 0 1 Y N N -18.708 -40.039 -7.160 0.601 0.083 0.499 C13 1HO 22 1HO C14 C14 C 0 1 Y N N -20.053 -40.194 -6.755 -0.475 0.958 0.417 C14 1HO 23 1HO F18 F18 F 0 1 N N N -19.193 -38.396 -10.351 3.373 2.385 0.069 F18 1HO 24 1HO C21 C21 C 0 1 Y N N -21.287 -42.062 -3.815 -4.143 0.457 -0.120 C21 1HO 25 1HO N23 N23 N 0 1 Y N N -20.157 -41.824 -3.120 -4.373 -0.612 0.633 N23 1HO 26 1HO C24 C24 C 0 1 Y N N -19.853 -42.465 -1.991 -5.565 -1.158 0.712 C24 1HO 27 1HO C25 C25 C 0 1 Y N N -20.799 -43.376 -1.497 -6.645 -0.624 0.001 C25 1HO 28 1HO N29 N29 N 0 1 N N N -20.421 -44.558 0.701 -8.971 -1.700 0.162 N29 1HO 29 1HO H1 H1 H 0 1 N N N -23.099 -43.186 -3.999 -4.969 1.911 -1.475 H1 1HO 30 1HO H2 H2 H 0 1 N N N -22.707 -44.420 -1.868 -7.249 0.931 -1.375 H2 1HO 31 1HO H3 H3 H 0 1 N N N -19.462 -40.966 -4.960 -1.971 -0.265 1.141 H3 1HO 32 1HO H4 H4 H 0 1 N N N -22.118 -39.815 -7.198 -1.087 2.996 0.159 H4 1HO 33 1HO H5 H5 H 0 1 N N N -21.600 -38.738 -9.372 1.214 3.845 -0.053 H5 1HO 34 1HO H6 H6 H 0 1 N N N -17.398 -42.041 -8.570 5.436 -1.488 -1.755 H6 1HO 35 1HO H7 H7 H 0 1 N N N -16.184 -42.564 -9.786 5.490 -1.464 0.028 H7 1HO 36 1HO H8 H8 H 0 1 N N N -17.209 -37.142 -8.584 3.380 -0.023 2.569 H8 1HO 37 1HO H9 H9 H 0 1 N N N -17.403 -37.748 -10.263 4.799 -0.666 1.708 H9 1HO 38 1HO H10 H10 H 0 1 N N N -14.065 -41.295 -6.093 1.790 -4.080 1.006 H10 1HO 39 1HO H11 H11 H 0 1 N N N -14.515 -39.666 -5.716 2.863 -4.799 -0.069 H11 1HO 40 1HO H12 H12 H 0 1 N N N -17.914 -40.386 -6.515 0.429 -0.972 0.654 H12 1HO 41 1HO H13 H13 H 0 1 N N N -18.918 -42.290 -1.479 -5.714 -2.028 1.336 H13 1HO 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 1HO F11 C4 SING N N 1 1HO F12 C4 SING N N 2 1HO F18 C17 SING N N 3 1HO C4 C5 SING N N 4 1HO C4 C3 SING N N 5 1HO F10 C9 SING N N 6 1HO C9 C3 SING N N 7 1HO C17 C16 DOUB Y N 8 1HO C17 C8 SING Y N 9 1HO C5 O6 SING N N 10 1HO C3 C8 SING N N 11 1HO C3 N2 SING N N 12 1HO C16 C15 SING Y N 13 1HO C8 C13 DOUB Y N 14 1HO O6 C1 SING N N 15 1HO N2 C1 DOUB N N 16 1HO C15 C14 DOUB Y N 17 1HO C1 N7 SING N N 18 1HO C13 C14 SING Y N 19 1HO C14 N19 SING N N 20 1HO O22 C20 DOUB N N 21 1HO N19 C20 SING N N 22 1HO C20 C21 SING N N 23 1HO C21 C27 DOUB Y N 24 1HO C21 N23 SING Y N 25 1HO C27 C26 SING Y N 26 1HO N23 C24 DOUB Y N 27 1HO C26 C25 DOUB Y N 28 1HO C24 C25 SING Y N 29 1HO C25 C28 SING N N 30 1HO C28 N29 TRIP N N 31 1HO C27 H1 SING N N 32 1HO C26 H2 SING N N 33 1HO N19 H3 SING N N 34 1HO C15 H4 SING N N 35 1HO C16 H5 SING N N 36 1HO C5 H6 SING N N 37 1HO C5 H7 SING N N 38 1HO C9 H8 SING N N 39 1HO C9 H9 SING N N 40 1HO N7 H10 SING N N 41 1HO N7 H11 SING N N 42 1HO C13 H12 SING N N 43 1HO C24 H13 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 1HO SMILES ACDLabs 12.01 "FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)CF" 1HO InChI InChI 1.03 "InChI=1S/C18H13F4N5O2/c19-8-17(18(21,22)9-29-16(24)27-17)12-5-11(2-3-13(12)20)26-15(28)14-4-1-10(6-23)7-25-14/h1-5,7H,8-9H2,(H2,24,27)(H,26,28)/t17-/m1/s1" 1HO InChIKey InChI 1.03 OIFTUNMTFHXWBX-QGZVFWFLSA-N 1HO SMILES_CANONICAL CACTVS 3.370 "NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1" 1HO SMILES CACTVS 3.370 "NC1=N[C](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1" 1HO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C(COC(=N3)N)(F)F)CF)F" 1HO SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)(F)F)CF)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 1HO "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" 1HO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[(4S)-2-azanyl-5,5-bis(fluoranyl)-4-(fluoranylmethyl)-6H-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 1HO "Create component" 2013-02-07 RCSB 1HO "Initial release" 2013-05-01 RCSB #