data_A91 # _chem_comp.id A91 _chem_comp.name "3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-05 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 321.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A91 _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 ? _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 A91 C1 C1 C 0 1 N N N 4.727 29.388 23.238 -1.145 -3.915 0.224 C1 A91 1 A91 C2 C2 C 0 1 N N N 4.609 30.513 24.269 -0.828 -2.659 0.508 C2 A91 2 A91 N3 N3 N 0 1 N N N 5.868 31.216 24.076 -1.991 -1.903 0.423 N3 A91 3 A91 C4 C4 C 0 1 N N N 6.681 30.615 23.165 -2.991 -2.743 0.084 C4 A91 4 A91 O5 O5 O 0 1 N N N 6.012 29.624 22.566 -2.472 -3.974 -0.038 O5 A91 5 A91 O6 O6 O 0 1 N N N 7.822 30.905 22.903 -4.157 -2.437 -0.082 O6 A91 6 A91 N7 N7 N 0 1 N N N 6.314 32.378 24.650 -2.102 -0.559 0.643 N7 A91 7 A91 C8 C8 C 0 1 N N N 5.430 33.205 25.114 -2.249 0.171 -0.623 C8 A91 8 A91 C9 C9 C 0 1 Y N N 5.787 34.495 25.713 -2.368 1.647 -0.341 C9 A91 9 A91 C10 C10 C 0 1 Y N N 4.814 35.585 25.845 -1.223 2.404 -0.079 C10 A91 10 A91 C11 C11 C 0 1 Y N N 5.194 36.843 26.427 -1.343 3.772 0.181 C11 A91 11 A91 C12 C12 C 0 1 Y N N 6.539 37.031 26.882 -2.588 4.364 0.178 C12 A91 12 A91 C13 C13 C 0 1 Y N N 7.509 35.969 26.762 -3.717 3.608 -0.082 C13 A91 13 A91 C14 C14 C 0 1 Y N N 7.135 34.708 26.180 -3.606 2.254 -0.347 C14 A91 14 A91 C15 C15 C 0 1 N N N 3.450 35.445 25.402 0.067 1.781 -0.077 C15 A91 15 A91 C16 C16 C 0 1 N N N 2.350 35.316 25.004 1.124 1.271 -0.075 C16 A91 16 A91 C17 C17 C 0 1 Y N N 1.043 35.230 24.477 2.414 0.649 -0.073 C17 A91 17 A91 C18 C18 C 0 1 Y N N 0.877 35.792 23.201 3.567 1.400 0.189 C18 A91 18 A91 C19 C19 C 0 1 Y N N -0.426 35.714 22.676 4.789 0.754 0.181 C19 A91 19 A91 N20 N20 N 0 1 Y N N -1.484 35.136 23.340 4.834 -0.544 -0.072 N20 A91 20 A91 C21 C21 C 0 1 Y N N -1.208 34.620 24.579 3.728 -1.233 -0.317 C21 A91 21 A91 N22 N22 N 0 1 Y N N 0.012 34.639 25.179 2.536 -0.658 -0.314 N22 A91 22 A91 C23 C23 C 0 1 N N N -0.698 36.287 21.323 6.057 1.521 0.456 C23 A91 23 A91 N24 N24 N 0 1 N N N -2.193 34.064 25.244 3.822 -2.589 -0.576 N24 A91 24 A91 H1 H1 H 0 1 N N N 4.020 28.594 23.046 -0.459 -4.748 0.201 H1 A91 25 A91 H2 H2 H 0 1 N N N 3.805 30.728 24.957 0.155 -2.290 0.761 H2 A91 26 A91 HN7 HN7 H 0 1 N N N 6.894 32.114 25.421 -2.867 -0.357 1.268 HN7 A91 27 A91 H81 1H8 H 0 1 N N N 4.787 33.452 24.257 -1.376 -0.010 -1.251 H81 A91 28 A91 H82 2H8 H 0 1 N N N 5.027 32.653 25.976 -3.145 -0.174 -1.139 H82 A91 29 A91 H11 H11 H 0 1 N N N 4.471 37.640 26.520 -0.463 4.364 0.385 H11 A91 30 A91 H12 H12 H 0 1 N N N 6.830 37.975 27.318 -2.682 5.421 0.379 H12 A91 31 A91 H13 H13 H 0 1 N N N 8.520 36.122 27.111 -4.690 4.077 -0.083 H13 A91 32 A91 H14 H14 H 0 1 N N N 7.866 33.918 26.092 -4.491 1.671 -0.554 H14 A91 33 A91 H18 H18 H 0 1 N N N 1.692 36.251 22.661 3.502 2.459 0.393 H18 A91 34 A91 H231 1H23 H 0 0 N N N -0.765 37.383 21.395 6.265 1.507 1.526 H231 A91 35 A91 H232 2H23 H 0 0 N N N 0.118 36.014 20.638 6.885 1.058 -0.080 H232 A91 36 A91 H233 3H23 H 0 0 N N N -1.648 35.886 20.940 5.938 2.552 0.123 H233 A91 37 A91 H241 1H24 H 0 0 N N N -1.916 33.923 26.194 4.689 -3.024 -0.578 H241 A91 38 A91 H242 2H24 H 0 0 N N N -2.994 34.662 25.216 3.020 -3.105 -0.757 H242 A91 39 # 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 A91 C1 O5 SING N N 1 A91 C1 C2 DOUB N N 2 A91 C1 H1 SING N N 3 A91 C2 N3 SING N N 4 A91 C2 H2 SING N N 5 A91 N3 C4 SING N N 6 A91 N3 N7 SING N N 7 A91 C4 O5 SING N N 8 A91 C4 O6 DOUB N N 9 A91 N7 C8 SING N N 10 A91 N7 HN7 SING N N 11 A91 C8 C9 SING N N 12 A91 C8 H81 SING N N 13 A91 C8 H82 SING N N 14 A91 C9 C10 DOUB Y N 15 A91 C9 C14 SING Y N 16 A91 C10 C15 SING N N 17 A91 C10 C11 SING Y N 18 A91 C11 C12 DOUB Y N 19 A91 C11 H11 SING N N 20 A91 C12 C13 SING Y N 21 A91 C12 H12 SING N N 22 A91 C13 C14 DOUB Y N 23 A91 C13 H13 SING N N 24 A91 C14 H14 SING N N 25 A91 C15 C16 TRIP N N 26 A91 C16 C17 SING N N 27 A91 C17 C18 SING Y N 28 A91 C17 N22 DOUB Y N 29 A91 C18 C19 DOUB Y N 30 A91 C18 H18 SING N N 31 A91 C19 C23 SING N N 32 A91 C19 N20 SING Y N 33 A91 N20 C21 DOUB Y N 34 A91 C21 N22 SING Y N 35 A91 C21 N24 SING N N 36 A91 C23 H231 SING N N 37 A91 C23 H232 SING N N 38 A91 C23 H233 SING N N 39 A91 N24 H241 SING N N 40 A91 N24 H242 SING N N 41 # 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 A91 SMILES ACDLabs 10.04 "O=C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N" A91 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O" A91 SMILES CACTVS 3.341 "Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O" A91 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O" A91 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O" A91 InChI InChI 1.03 "InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)" A91 InChIKey InChI 1.03 ZUJWSOPIDUWELP-UHFFFAOYSA-N # 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 A91 "SYSTEMATIC NAME" ACDLabs 10.04 "3-({2-[(2-amino-6-methylpyrimidin-4-yl)ethynyl]benzyl}amino)-1,3-oxazol-2(3H)-one" A91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[2-[2-(2-amino-6-methyl-pyrimidin-4-yl)ethynyl]phenyl]methylamino]-1,3-oxazol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A91 "Create component" 2007-07-05 RCSB A91 "Modify descriptor" 2011-06-04 RCSB #