data_D9W # _chem_comp.id D9W _chem_comp.name "~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Br N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-11 _chem_comp.pdbx_modified_date 2018-06-01 _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 389.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9W _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 6FGY _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 D9W C2 C1 C 0 1 Y N N 25.201 81.033 16.668 -4.926 0.229 -0.021 C2 D9W 1 D9W C3 C2 C 0 1 Y N N 25.078 79.775 17.297 -3.808 1.009 0.237 C3 D9W 2 D9W C11 C3 C 0 1 N N N 28.118 79.601 19.495 -1.023 -1.333 -0.094 C11 D9W 3 D9W C15 C4 C 0 1 Y N N 28.840 77.473 20.621 1.314 -1.054 0.252 C15 D9W 4 D9W C16 C5 C 0 1 Y N N 28.731 76.084 20.437 2.405 -0.300 -0.160 C16 D9W 5 D9W C18 C6 C 0 1 Y N N 29.474 75.140 21.192 3.679 -0.825 -0.068 C18 D9W 6 D9W C19 C7 C 0 1 Y N N 30.369 75.661 22.176 3.869 -2.099 0.435 C19 D9W 7 D9W C21 C8 C 0 1 Y N N 30.495 77.055 22.382 2.784 -2.852 0.846 C21 D9W 8 D9W C23 C9 C 0 1 Y N N 29.737 77.963 21.610 1.508 -2.333 0.757 C23 D9W 9 D9W C25 C10 C 0 1 N N R 29.300 73.612 20.919 4.864 -0.008 -0.516 C25 D9W 10 D9W C27 C11 C 0 1 N N N 27.963 73.072 18.990 5.423 2.244 0.150 C27 D9W 11 D9W C28 C12 C 0 1 N N N 29.203 73.021 18.103 6.809 1.853 0.576 C28 D9W 12 D9W BR1 BR1 BR 0 0 N N N 23.932 81.646 15.476 -6.655 0.994 0.019 BR1 D9W 13 D9W N5 N1 N 0 1 Y N N 26.034 79.374 18.182 -2.601 0.490 0.206 N5 D9W 14 D9W C6 C13 C 0 1 Y N N 27.126 80.141 18.499 -2.401 -0.793 -0.070 C6 D9W 15 D9W C7 C14 C 0 1 Y N N 27.297 81.404 17.887 -3.477 -1.636 -0.339 C7 D9W 16 D9W C9 C15 C 0 1 Y N N 26.320 81.838 16.970 -4.762 -1.117 -0.315 C9 D9W 17 D9W O12 O1 O 0 1 N N N 28.934 80.371 19.988 -0.834 -2.507 -0.346 O12 D9W 18 D9W N13 N2 N 0 1 N N N 28.025 78.275 19.770 0.023 -0.523 0.165 N13 D9W 19 D9W N26 N3 N 0 1 N N N 28.010 73.349 20.256 4.575 1.410 -0.326 N26 D9W 20 D9W O31 O2 O 0 1 N N N 30.324 73.655 18.759 7.128 0.559 0.064 O31 D9W 21 D9W C32 C16 C 0 1 N N N 30.539 73.152 20.086 6.093 -0.403 0.306 C32 D9W 22 D9W N35 N4 N 0 1 N N N 26.823 72.819 18.396 5.048 3.556 0.275 N35 D9W 23 D9W C38 C17 C 0 1 N N N 29.165 72.760 22.216 5.136 -0.278 -1.997 C38 D9W 24 D9W H1 H1 H 0 1 N N N 24.235 79.137 17.079 -3.932 2.057 0.466 H1 D9W 25 D9W H2 H2 H 0 1 N N N 28.049 75.717 19.684 2.257 0.695 -0.554 H2 D9W 26 D9W H3 H3 H 0 1 N N N 30.959 74.980 22.772 4.866 -2.507 0.506 H3 D9W 27 D9W H4 H4 H 0 1 N N N 31.175 77.427 23.134 2.936 -3.847 1.238 H4 D9W 28 D9W H5 H5 H 0 1 N N N 29.838 79.026 21.770 0.661 -2.921 1.080 H5 D9W 29 D9W H6 H6 H 0 1 N N N 28.994 73.544 17.158 7.525 2.580 0.193 H6 D9W 30 D9W H7 H7 H 0 1 N N N 29.454 71.971 17.892 6.861 1.834 1.665 H7 D9W 31 D9W H8 H8 H 0 1 N N N 28.154 82.020 18.117 -3.313 -2.680 -0.564 H8 D9W 32 D9W H9 H9 H 0 1 N N N 26.429 82.800 16.491 -5.616 -1.745 -0.520 H9 D9W 33 D9W H10 H10 H 0 1 N N N 27.279 77.793 19.311 -0.120 0.428 0.291 H10 D9W 34 D9W H11 H11 H 0 1 N N N 30.607 72.054 20.074 5.839 -0.410 1.366 H11 D9W 35 D9W H12 H12 H 0 1 N N N 31.463 73.571 20.510 6.435 -1.393 0.004 H12 D9W 36 D9W H13 H13 H 0 1 N N N 25.971 72.838 18.920 4.158 3.834 0.007 H13 D9W 37 D9W H14 H14 H 0 1 N N N 26.805 72.607 17.419 5.672 4.207 0.633 H14 D9W 38 D9W H15 H15 H 0 1 N N N 28.288 73.098 22.788 4.260 -0.000 -2.583 H15 D9W 39 D9W H16 H16 H 0 1 N N N 29.041 71.701 21.947 5.992 0.313 -2.322 H16 D9W 40 D9W H17 H17 H 0 1 N N N 30.071 72.879 22.829 5.348 -1.337 -2.141 H17 D9W 41 # 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 D9W BR1 C2 SING N N 1 D9W C2 C9 DOUB Y N 2 D9W C2 C3 SING Y N 3 D9W C9 C7 SING Y N 4 D9W C3 N5 DOUB Y N 5 D9W C7 C6 DOUB Y N 6 D9W C28 O31 SING N N 7 D9W C28 C27 SING N N 8 D9W N5 C6 SING Y N 9 D9W N35 C27 SING N N 10 D9W C6 C11 SING N N 11 D9W O31 C32 SING N N 12 D9W C27 N26 DOUB N N 13 D9W C11 N13 SING N N 14 D9W C11 O12 DOUB N N 15 D9W N13 C15 SING N N 16 D9W C32 C25 SING N N 17 D9W N26 C25 SING N N 18 D9W C16 C15 DOUB Y N 19 D9W C16 C18 SING Y N 20 D9W C15 C23 SING Y N 21 D9W C25 C18 SING N N 22 D9W C25 C38 SING N N 23 D9W C18 C19 DOUB Y N 24 D9W C23 C21 DOUB Y N 25 D9W C19 C21 SING Y N 26 D9W C3 H1 SING N N 27 D9W C16 H2 SING N N 28 D9W C19 H3 SING N N 29 D9W C21 H4 SING N N 30 D9W C23 H5 SING N N 31 D9W C28 H6 SING N N 32 D9W C28 H7 SING N N 33 D9W C7 H8 SING N N 34 D9W C9 H9 SING N N 35 D9W N13 H10 SING N N 36 D9W C32 H11 SING N N 37 D9W C32 H12 SING N N 38 D9W N35 H13 SING N N 39 D9W N35 H14 SING N N 40 D9W C38 H15 SING N N 41 D9W C38 H16 SING N N 42 D9W C38 H17 SING N N 43 # 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 D9W InChI InChI 1.03 "InChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1" D9W InChIKey InChI 1.03 HALWMQVNBCAXRZ-KRWDZBQOSA-N D9W SMILES_CANONICAL CACTVS 3.385 "C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2" D9W SMILES CACTVS 3.385 "C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2" D9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br" D9W SMILES "OpenEye OEToolkits" 2.0.6 "CC1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br" # 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 D9W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-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 D9W "Create component" 2018-01-11 EBI D9W "Initial release" 2018-06-06 RCSB #