data_5T8 # _chem_comp.id 5T8 _chem_comp.name "(5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Cl N4 O" _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 366.844 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5T8 _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 5F00 _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 5T8 C4 C1 C 0 1 N N N -14.853 42.288 8.327 6.381 1.572 0.361 C4 5T8 1 5T8 C6 C2 C 0 1 N N N -16.038 41.019 9.989 5.406 -0.603 0.365 C6 5T8 2 5T8 C7 C3 C 0 1 Y N N -20.019 39.525 8.799 1.856 -2.572 1.242 C7 5T8 3 5T8 C8 C4 C 0 1 Y N N -20.315 40.133 7.596 0.644 -1.923 1.113 C8 5T8 4 5T8 C10 C5 C 0 1 Y N N -17.954 40.544 7.288 1.741 -0.118 -0.038 C10 5T8 5 5T8 C13 C6 C 0 1 N N N -16.053 38.531 9.756 4.394 -0.625 -1.918 C13 5T8 6 5T8 C17 C7 C 0 1 Y N N -21.602 42.435 5.962 -1.690 -2.072 -0.381 C17 5T8 7 5T8 C20 C8 C 0 1 Y N N -20.331 42.707 3.919 -3.052 -0.122 0.010 C20 5T8 8 5T8 C21 C9 C 0 1 Y N N -21.289 43.620 3.432 -4.197 -0.874 -0.350 C21 5T8 9 5T8 C22 C10 C 0 1 Y N N -21.075 44.203 2.153 -5.458 -0.249 -0.328 C22 5T8 10 5T8 C24 C11 C 0 1 Y N N -19.059 42.926 1.997 -4.353 1.746 0.385 C24 5T8 11 5T8 C1 C12 C 0 1 N N R -16.258 39.853 9.005 4.204 -0.161 -0.473 C1 5T8 12 5T8 N2 N1 N 0 1 N N N -15.321 39.917 7.879 4.084 1.294 -0.443 N2 5T8 13 5T8 C3 C13 C 0 1 N N N -14.683 40.991 7.578 5.036 2.072 -0.083 C3 5T8 14 5T8 O5 O1 O 0 1 N N N -15.978 42.250 9.248 6.536 0.198 -0.005 O5 5T8 15 5T8 C9 C14 C 0 1 Y N N -19.264 40.648 6.839 0.582 -0.692 0.471 C9 5T8 16 5T8 C11 C15 C 0 1 Y N N -17.671 39.948 8.489 2.949 -0.776 0.090 C11 5T8 17 5T8 C12 C16 C 0 1 Y N N -18.708 39.438 9.238 3.007 -1.999 0.733 C12 5T8 18 5T8 N14 N2 N 0 1 N N N -13.821 40.941 6.508 4.816 3.424 -0.103 N14 5T8 19 5T8 N15 N3 N 0 1 N N N -19.493 41.245 5.600 -0.642 -0.032 0.338 N15 5T8 20 5T8 C16 C17 C 0 1 Y N N -20.496 42.117 5.190 -1.786 -0.748 -0.012 C16 5T8 21 5T8 C18 C18 C 0 1 Y N N -22.530 43.348 5.461 -2.823 -2.797 -0.738 C18 5T8 22 5T8 C19 C19 C 0 1 Y N N -22.403 43.931 4.229 -4.056 -2.220 -0.726 C19 5T8 23 5T8 C23 C20 C 0 1 Y N N -19.945 43.837 1.455 -5.520 1.065 0.043 C23 5T8 24 5T8 N25 N4 N 0 1 Y N N -19.268 42.399 3.172 -3.181 1.159 0.362 N25 5T8 25 5T8 CL2 CL1 CL 0 0 N N N -19.595 44.478 -0.118 -7.050 1.884 0.088 CL2 5T8 26 5T8 H1 H1 H 0 1 N N N -13.935 42.490 8.898 7.163 2.164 -0.116 H1 5T8 27 5T8 H2 H2 H 0 1 N N N -15.018 43.097 7.600 6.464 1.670 1.443 H2 5T8 28 5T8 H3 H3 H 0 1 N N N -16.872 41.060 10.705 5.188 -0.462 1.424 H3 5T8 29 5T8 H4 H4 H 0 1 N N N -15.094 40.869 10.533 5.622 -1.654 0.172 H4 5T8 30 5T8 H5 H5 H 0 1 N N N -20.815 39.114 9.402 1.905 -3.527 1.744 H5 5T8 31 5T8 H6 H6 H 0 1 N N N -21.335 40.208 7.250 -0.255 -2.371 1.510 H6 5T8 32 5T8 H7 H7 H 0 1 N N N -17.150 40.937 6.684 1.696 0.836 -0.541 H7 5T8 33 5T8 H8 H8 H 0 1 N N N -16.754 38.477 10.602 4.475 -1.712 -1.943 H8 5T8 34 5T8 H9 H9 H 0 1 N N N -16.238 37.689 9.073 3.539 -0.311 -2.516 H9 5T8 35 5T8 H10 H10 H 0 1 N N N -15.020 38.479 10.131 5.304 -0.184 -2.325 H10 5T8 36 5T8 H11 H11 H 0 1 N N N -21.743 41.984 6.933 -0.722 -2.552 -0.398 H11 5T8 37 5T8 H12 H12 H 0 1 N N N -21.778 44.912 1.741 -6.351 -0.793 -0.597 H12 5T8 38 5T8 H13 H13 H 0 1 N N N -18.178 42.645 1.438 -4.416 2.784 0.675 H13 5T8 39 5T8 H14 H14 H 0 1 N N N -18.496 38.962 10.184 3.954 -2.507 0.840 H14 5T8 40 5T8 H15 H15 H 0 1 N N N -13.709 40.090 5.996 3.956 3.772 -0.385 H15 5T8 41 5T8 H16 H16 H 0 1 N N N -13.306 41.756 6.242 5.522 4.034 0.165 H16 5T8 42 5T8 H17 H17 H 0 1 N N N -18.828 41.008 4.891 -0.696 0.925 0.490 H17 5T8 43 5T8 H18 H18 H 0 1 N N N -23.384 43.606 6.070 -2.723 -3.833 -1.027 H18 5T8 44 5T8 H19 H19 H 0 1 N N N -23.152 44.623 3.873 -4.926 -2.798 -1.002 H19 5T8 45 # 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 5T8 CL2 C23 SING N N 1 5T8 C23 C24 DOUB Y N 2 5T8 C23 C22 SING Y N 3 5T8 C24 N25 SING Y N 4 5T8 C22 C21 DOUB Y N 5 5T8 N25 C20 DOUB Y N 6 5T8 C21 C20 SING Y N 7 5T8 C21 C19 SING Y N 8 5T8 C20 C16 SING Y N 9 5T8 C19 C18 DOUB Y N 10 5T8 C16 N15 SING N N 11 5T8 C16 C17 DOUB Y N 12 5T8 C18 C17 SING Y N 13 5T8 N15 C9 SING N N 14 5T8 N14 C3 SING N N 15 5T8 C9 C10 DOUB Y N 16 5T8 C9 C8 SING Y N 17 5T8 C10 C11 SING Y N 18 5T8 C3 N2 DOUB N N 19 5T8 C3 C4 SING N N 20 5T8 C8 C7 DOUB Y N 21 5T8 N2 C1 SING N N 22 5T8 C4 O5 SING N N 23 5T8 C11 C1 SING N N 24 5T8 C11 C12 DOUB Y N 25 5T8 C7 C12 SING Y N 26 5T8 C1 C13 SING N N 27 5T8 C1 C6 SING N N 28 5T8 O5 C6 SING N N 29 5T8 C4 H1 SING N N 30 5T8 C4 H2 SING N N 31 5T8 C6 H3 SING N N 32 5T8 C6 H4 SING N N 33 5T8 C7 H5 SING N N 34 5T8 C8 H6 SING N N 35 5T8 C10 H7 SING N N 36 5T8 C13 H8 SING N N 37 5T8 C13 H9 SING N N 38 5T8 C13 H10 SING N N 39 5T8 C17 H11 SING N N 40 5T8 C22 H12 SING N N 41 5T8 C24 H13 SING N N 42 5T8 C12 H14 SING N N 43 5T8 N14 H15 SING N N 44 5T8 N14 H16 SING N N 45 5T8 N15 H17 SING N N 46 5T8 C18 H18 SING N N 47 5T8 C19 H19 SING N N 48 # 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 5T8 InChI InChI 1.03 "InChI=1S/C20H19ClN4O/c1-20(12-26-11-18(22)25-20)14-5-3-6-16(9-14)24-17-7-2-4-13-8-15(21)10-23-19(13)17/h2-10,24H,11-12H2,1H3,(H2,22,25)/t20-/m0/s1" 5T8 InChIKey InChI 1.03 MISZEAYFRRVHET-FQEVSTJZSA-N 5T8 SMILES_CANONICAL CACTVS 3.385 "C[C@]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)cnc34)c2" 5T8 SMILES CACTVS 3.385 "C[C]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)cnc34)c2" 5T8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@]1(COCC(=N1)N)c2cccc(c2)Nc3cccc4c3ncc(c4)Cl" 5T8 SMILES "OpenEye OEToolkits" 2.0.4 "CC1(COCC(=N1)N)c2cccc(c2)Nc3cccc4c3ncc(c4)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 5T8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5T8 "Create component" 2015-11-27 EBI 5T8 "Initial release" 2016-02-24 RCSB #