data_HRV # _chem_comp.id HRV _chem_comp.name "N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 Cl2 F4 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-19 _chem_comp.pdbx_modified_date 2019-09-06 _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 465.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRV _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 6E3Z _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 HRV C1 C1 C 0 1 N N N -40.946 -46.242 21.283 2.993 2.561 0.125 C1 HRV 1 HRV C10 C2 C 0 1 N N N -40.159 -43.143 21.108 3.151 0.416 -2.060 C10 HRV 2 HRV C14 C3 C 0 1 Y N N -39.120 -45.592 19.642 2.329 0.222 0.607 C14 HRV 3 HRV C15 C4 C 0 1 Y N N -37.761 -45.702 19.369 1.038 0.701 0.490 C15 HRV 4 HRV C16 C5 C 0 1 Y N N -37.289 -45.646 18.062 -0.038 -0.135 0.760 C16 HRV 5 HRV C18 C6 C 0 1 N N N -35.244 -45.498 16.741 -2.335 -0.476 0.241 C18 HRV 6 HRV C2 C7 C 0 1 N N R -39.561 -45.655 21.117 3.497 1.129 0.314 C2 HRV 7 HRV C20 C8 C 0 1 Y N N -33.804 -45.730 16.883 -3.735 0.002 0.224 C20 HRV 8 HRV C22 C9 C 0 1 Y N N -32.165 -47.080 17.756 -5.241 1.708 0.606 C22 HRV 9 HRV C23 C10 C 0 1 Y N N -31.156 -46.310 17.193 -6.304 0.912 0.204 C23 HRV 10 HRV C25 C11 C 0 1 Y N N -31.510 -45.198 16.440 -6.062 -0.394 -0.198 C25 HRV 11 HRV C26 C12 C 0 1 Y N N -32.862 -44.899 16.283 -4.754 -0.856 -0.188 C26 HRV 12 HRV C28 C13 C 0 1 Y N N -38.163 -45.483 16.982 0.187 -1.450 1.147 C28 HRV 13 HRV C29 C14 C 0 1 Y N N -39.528 -45.368 17.243 1.479 -1.924 1.262 C29 HRV 14 HRV C30 C15 C 0 1 Y N N -39.993 -45.421 18.556 2.550 -1.087 0.998 C30 HRV 15 HRV C4 C16 C 0 1 N N N -37.615 -46.162 22.648 5.532 0.428 1.407 C4 HRV 16 HRV C6 C17 C 0 1 N N N -37.379 -44.716 22.856 5.983 -0.371 0.222 C6 HRV 17 HRV C8 C18 C 0 1 N N R -39.467 -44.277 21.834 4.193 0.662 -0.967 C8 HRV 18 HRV F11 F1 F 0 1 N N N -40.159 -42.040 21.906 2.387 1.574 -2.244 F11 HRV 19 HRV F12 F2 F 0 1 N N N -39.551 -42.826 19.943 3.799 0.090 -3.257 F12 HRV 20 HRV F13 F3 F 0 1 N N N -41.436 -43.442 20.816 2.316 -0.639 -1.679 F13 HRV 21 HRV F31 F4 F 0 1 N N N -41.302 -45.291 18.769 3.813 -1.553 1.111 F31 HRV 22 HRV N17 N1 N 0 1 N N N -35.916 -45.764 17.899 -1.346 0.348 0.643 N17 HRV 23 HRV N21 N2 N 0 1 Y N N -33.490 -46.822 17.619 -4.011 1.244 0.606 N21 HRV 24 HRV N3 N3 N 0 1 N N N -38.614 -46.557 21.852 4.434 1.088 1.432 N3 HRV 25 HRV N5 N4 N 0 1 N N N -36.784 -46.976 23.280 6.331 0.452 2.520 N5 HRV 26 HRV O19 O1 O 0 1 N N N -35.706 -45.184 15.653 -2.076 -1.611 -0.108 O19 HRV 27 HRV O7 O2 O 0 1 N N N -38.088 -43.916 21.907 4.892 -0.557 -0.683 O7 HRV 28 HRV CL24 CL1 CL 0 0 N N N -29.490 -46.712 17.405 -7.922 1.540 0.210 CL24 HRV 29 HRV CL27 CL2 CL 0 0 N N N -33.250 -43.503 15.353 -4.391 -2.481 -0.682 CL27 HRV 30 HRV H1 H1 H 0 1 N N N -41.210 -46.264 22.351 2.493 2.894 1.035 H1 HRV 31 HRV H2 H2 H 0 1 N N N -41.674 -45.623 20.738 3.837 3.218 -0.087 H2 HRV 32 HRV H3 H3 H 0 1 N N N -40.961 -47.266 20.881 2.290 2.592 -0.708 H3 HRV 33 HRV H4 H4 H 0 1 N N N -37.063 -45.833 20.183 0.866 1.724 0.190 H4 HRV 34 HRV H5 H5 H 0 1 N N N -31.876 -47.941 18.341 -5.427 2.723 0.924 H5 HRV 35 HRV H6 H6 H 0 1 N N N -30.752 -44.577 15.985 -6.872 -1.035 -0.512 H6 HRV 36 HRV H7 H7 H 0 1 N N N -37.789 -45.447 15.969 -0.649 -2.103 1.353 H7 HRV 37 HRV H8 H8 H 0 1 N N N -40.225 -45.238 16.428 1.653 -2.946 1.562 H8 HRV 38 HRV H9 H9 H 0 1 N N N -36.302 -44.514 22.757 6.788 0.160 -0.286 H9 HRV 39 HRV H10 H10 H 0 1 N N N -37.711 -44.444 23.869 6.345 -1.343 0.557 H10 HRV 40 HRV H11 H11 H 0 1 N N N -39.893 -44.375 22.843 4.900 1.422 -1.298 H11 HRV 41 HRV H12 H12 H 0 1 N N N -35.380 -46.066 18.687 -1.542 1.275 0.852 H12 HRV 42 HRV H13 H13 H 0 1 N N N -36.880 -47.966 23.178 7.167 -0.039 2.527 H13 HRV 43 HRV H14 H14 H 0 1 N N N -36.060 -46.601 23.859 6.061 0.962 3.300 H14 HRV 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 HRV CL27 C26 SING N N 1 HRV O19 C18 DOUB N N 2 HRV C26 C25 DOUB Y N 3 HRV C26 C20 SING Y N 4 HRV C25 C23 SING Y N 5 HRV C18 C20 SING N N 6 HRV C18 N17 SING N N 7 HRV C20 N21 DOUB Y N 8 HRV C28 C29 DOUB Y N 9 HRV C28 C16 SING Y N 10 HRV C23 CL24 SING N N 11 HRV C23 C22 DOUB Y N 12 HRV C29 C30 SING Y N 13 HRV N21 C22 SING Y N 14 HRV N17 C16 SING N N 15 HRV C16 C15 DOUB Y N 16 HRV C30 F31 SING N N 17 HRV C30 C14 DOUB Y N 18 HRV C15 C14 SING Y N 19 HRV C14 C2 SING N N 20 HRV F12 C10 SING N N 21 HRV F13 C10 SING N N 22 HRV C10 C8 SING N N 23 HRV C10 F11 SING N N 24 HRV C2 C1 SING N N 25 HRV C2 C8 SING N N 26 HRV C2 N3 SING N N 27 HRV C8 O7 SING N N 28 HRV N3 C4 DOUB N N 29 HRV O7 C6 SING N N 30 HRV C4 C6 SING N N 31 HRV C4 N5 SING N N 32 HRV C1 H1 SING N N 33 HRV C1 H2 SING N N 34 HRV C1 H3 SING N N 35 HRV C15 H4 SING N N 36 HRV C22 H5 SING N N 37 HRV C25 H6 SING N N 38 HRV C28 H7 SING N N 39 HRV C29 H8 SING N N 40 HRV C6 H9 SING N N 41 HRV C6 H10 SING N N 42 HRV C8 H11 SING N N 43 HRV N17 H12 SING N N 44 HRV N5 H13 SING N N 45 HRV N5 H14 SING N N 46 # # 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 HRV SMILES ACDLabs 12.01 "CC3(c1cc(ccc1F)NC(c2ncc(Cl)cc2Cl)=O)C(C(F)(F)F)OCC(N)=N3" HRV InChI InChI 1.03 "InChI=1S/C18H14Cl2F4N4O2/c1-17(16(18(22,23)24)30-7-13(25)28-17)10-5-9(2-3-12(10)21)27-15(29)14-11(20)4-8(19)6-26-14/h2-6,16H,7H2,1H3,(H2,25,28)(H,27,29)/t16-,17-/m1/s1" HRV InChIKey InChI 1.03 VLILPGWCHAEKPY-IAGOWNOFSA-N HRV SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F" HRV SMILES CACTVS 3.385 "C[C]1(N=C(N)CO[CH]1C(F)(F)F)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F" HRV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1([C@@H](OCC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3c(cc(cn3)Cl)Cl" HRV SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(OCC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3c(cc(cn3)Cl)Cl" # # 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 HRV "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide" HRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[(2~{R},3~{R})-5-azanyl-3-methyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-3,5-bis(chloranyl)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 HRV "Create component" 2018-07-19 RCSB HRV "Initial release" 2019-09-11 RCSB ##