data_ECV # _chem_comp.id ECV _chem_comp.name "2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 F N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-19 _chem_comp.pdbx_modified_date 2018-03-02 _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 399.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ECV _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 5MWP _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 ECV C1 C1 C 0 1 N N N 7.668 19.696 13.472 0.701 3.164 -2.260 C1 ECV 1 ECV C3 C2 C 0 1 N N N 7.792 17.302 13.131 -0.994 2.455 -0.660 C3 ECV 2 ECV O4 O1 O 0 1 N N N 7.762 17.368 11.910 -1.696 2.126 -1.593 O4 ECV 3 ECV C7 C3 C 0 1 N N N 6.858 14.592 15.686 -1.869 0.524 2.511 C7 ECV 4 ECV C9 C4 C 0 1 Y N N 9.118 14.131 16.194 -3.580 -0.278 1.051 C9 ECV 5 ECV C10 C5 C 0 1 Y N N 10.122 13.191 16.361 -4.881 -0.729 0.890 C10 ECV 6 ECV C11 C6 C 0 1 Y N N 11.329 13.620 16.869 -5.224 -1.467 -0.230 C11 ECV 7 ECV C13 C7 C 0 1 Y N N 11.546 14.945 17.194 -4.273 -1.758 -1.192 C13 ECV 8 ECV C14 C8 C 0 1 Y N N 10.542 15.878 17.032 -2.973 -1.311 -1.038 C14 ECV 9 ECV C15 C9 C 0 1 Y N N 9.311 15.466 16.542 -2.621 -0.575 0.078 C15 ECV 10 ECV C19 C10 C 0 1 Y N N 8.196 17.526 18.607 1.104 -0.276 -0.194 C19 ECV 11 ECV C20 C11 C 0 1 Y N N 8.231 16.443 19.473 1.405 0.943 0.420 C20 ECV 12 ECV C21 C12 C 0 1 Y N N 8.575 16.637 20.807 2.713 1.264 0.714 C21 ECV 13 ECV C22 C13 C 0 1 Y N N 8.874 17.917 21.252 3.733 0.379 0.400 C22 ECV 14 ECV C24 C14 C 0 1 N N N 10.070 19.254 22.763 5.885 -0.403 1.031 C24 ECV 15 ECV N2 N1 N 0 1 N N N 7.900 18.372 13.950 0.225 2.985 -0.887 N2 ECV 16 ECV C5 C15 C 0 1 N N N 7.790 15.983 13.849 -1.484 2.271 0.753 C5 ECV 17 ECV C6 C16 C 0 1 N N S 7.300 15.980 15.290 -1.047 0.899 1.270 C6 ECV 18 ECV O8 O2 O 0 1 N N N 7.925 13.641 15.639 -3.250 0.453 2.149 O8 ECV 19 ECV F12 F1 F 0 1 N N N 12.303 12.717 17.028 -6.493 -1.905 -0.384 F12 ECV 20 ECV N16 N2 N 0 1 N N N 8.257 16.394 16.318 -1.299 -0.126 0.243 N16 ECV 21 ECV C17 C17 C 0 1 N N N 7.847 17.440 17.163 -0.296 -0.616 -0.513 C17 ECV 22 ECV O18 O3 O 0 1 N N N 7.173 18.373 16.749 -0.546 -1.340 -1.459 O18 ECV 23 ECV O23 O4 O 0 1 N N N 9.178 18.142 22.588 5.025 0.687 0.686 O23 ECV 24 ECV C25 C18 C 0 1 N N N 9.552 20.509 22.125 5.694 -1.529 0.047 C25 ECV 25 ECV O26 O5 O 0 1 N N N 9.609 21.608 22.669 6.622 -2.260 -0.228 O26 ECV 26 ECV N27 N3 N 0 1 N N N 9.073 20.282 20.859 4.485 -1.721 -0.525 N27 ECV 27 ECV C28 C19 C 0 1 Y N N 8.808 18.991 20.390 3.439 -0.840 -0.214 C28 ECV 28 ECV C29 C20 C 0 1 Y N N 8.492 18.798 19.063 2.131 -1.169 -0.511 C29 ECV 29 ECV H1 H1 H 0 1 N N N 7.807 20.413 14.294 0.737 2.196 -2.761 H1 ECV 30 ECV H2 H2 H 0 1 N N N 8.378 19.923 12.663 0.022 3.826 -2.797 H2 ECV 31 ECV H3 H3 H 0 1 N N N 6.640 19.773 13.089 1.699 3.602 -2.245 H3 ECV 32 ECV H4 H4 H 0 1 N N N 6.462 14.627 16.712 -1.540 -0.445 2.888 H4 ECV 33 ECV H5 H5 H 0 1 N N N 6.064 14.265 14.998 -1.732 1.281 3.283 H5 ECV 34 ECV H6 H6 H 0 1 N N N 9.964 12.155 16.101 -5.627 -0.505 1.639 H6 ECV 35 ECV H7 H7 H 0 1 N N N 12.508 15.253 17.577 -4.546 -2.333 -2.064 H7 ECV 36 ECV H8 H8 H 0 1 N N N 10.712 16.915 17.283 -2.230 -1.538 -1.788 H8 ECV 37 ECV H9 H9 H 0 1 N N N 7.992 15.453 19.113 0.612 1.634 0.664 H9 ECV 38 ECV H10 H10 H 0 1 N N N 8.609 15.800 21.489 2.943 2.207 1.189 H10 ECV 39 ECV H11 H11 H 0 1 N N N 11.041 19.003 22.311 6.922 -0.069 1.004 H11 ECV 40 ECV H12 H12 H 0 1 N N N 10.203 19.434 23.840 5.642 -0.753 2.034 H12 ECV 41 ECV H13 H13 H 0 1 N N N 8.147 18.233 14.909 0.786 3.248 -0.140 H13 ECV 42 ECV H14 H14 H 0 1 N N N 7.147 15.296 13.279 -1.062 3.050 1.388 H14 ECV 43 ECV H15 H15 H 0 1 N N N 8.823 15.604 13.849 -2.572 2.336 0.772 H15 ECV 44 ECV H16 H16 H 0 1 N N N 6.423 16.641 15.346 0.014 0.919 1.521 H16 ECV 45 ECV H17 H17 H 0 1 N N N 8.909 21.062 20.255 4.343 -2.457 -1.141 H17 ECV 46 ECV H18 H18 H 0 1 N N N 8.475 19.636 18.382 1.903 -2.112 -0.986 H18 ECV 47 # 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 ECV O4 C3 DOUB N N 1 ECV C3 C5 SING N N 2 ECV C3 N2 SING N N 3 ECV C1 N2 SING N N 4 ECV C5 C6 SING N N 5 ECV C6 C7 SING N N 6 ECV C6 N16 SING N N 7 ECV O8 C7 SING N N 8 ECV O8 C9 SING N N 9 ECV C9 C10 DOUB Y N 10 ECV C9 C15 SING Y N 11 ECV N16 C15 SING N N 12 ECV N16 C17 SING N N 13 ECV C10 C11 SING Y N 14 ECV C15 C14 DOUB Y N 15 ECV O18 C17 DOUB N N 16 ECV C11 F12 SING N N 17 ECV C11 C13 DOUB Y N 18 ECV C14 C13 SING Y N 19 ECV C17 C19 SING N N 20 ECV C19 C29 DOUB Y N 21 ECV C19 C20 SING Y N 22 ECV C29 C28 SING Y N 23 ECV C20 C21 DOUB Y N 24 ECV C28 N27 SING N N 25 ECV C28 C22 DOUB Y N 26 ECV C21 C22 SING Y N 27 ECV N27 C25 SING N N 28 ECV C22 O23 SING N N 29 ECV C25 O26 DOUB N N 30 ECV C25 C24 SING N N 31 ECV O23 C24 SING N N 32 ECV C1 H1 SING N N 33 ECV C1 H2 SING N N 34 ECV C1 H3 SING N N 35 ECV C7 H4 SING N N 36 ECV C7 H5 SING N N 37 ECV C10 H6 SING N N 38 ECV C13 H7 SING N N 39 ECV C14 H8 SING N N 40 ECV C20 H9 SING N N 41 ECV C21 H10 SING N N 42 ECV C24 H11 SING N N 43 ECV C24 H12 SING N N 44 ECV N2 H13 SING N N 45 ECV C5 H14 SING N N 46 ECV C5 H15 SING N N 47 ECV C6 H16 SING N N 48 ECV N27 H17 SING N N 49 ECV C29 H18 SING N N 50 # 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 ECV InChI InChI 1.03 "InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1" ECV InChIKey InChI 1.03 MBKYLPOPYYLTNW-ZDUSSCGKSA-N ECV SMILES_CANONICAL CACTVS 3.385 "CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3" ECV SMILES CACTVS 3.385 "CNC(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3" ECV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)C[C@H]1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F" ECV SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)CC1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)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 ECV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ECV "Create component" 2017-01-19 EBI ECV "Initial release" 2018-03-07 RCSB #