data_WY3 # _chem_comp.id WY3 _chem_comp.name "7-HYDROXY-4-(MORPHOLINOMETHYL)CHROMEN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-07 _chem_comp.pdbx_modified_date 2016-04-08 _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 261.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WY3 _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 5ANG _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 WY3 C1 C1 C 0 1 N N N -1.143 -6.839 -25.654 -0.040 -1.095 0.668 C1 WY3 1 WY3 C2 C2 C 0 1 Y N N -0.540 -5.828 -26.477 -0.979 0.007 0.446 C2 WY3 2 WY3 C3 C3 C 0 1 N N N -0.493 -8.126 -25.568 1.298 -0.851 1.316 C3 WY3 3 WY3 C4 C4 C 0 1 N N N -2.257 -6.429 -24.872 -0.410 -2.342 0.280 C4 WY3 4 WY3 C5 C5 C 0 1 Y N N -1.056 -4.527 -26.545 -2.218 -0.267 -0.163 C5 WY3 5 WY3 C6 C6 C 0 1 Y N N 0.584 -6.090 -27.279 -0.660 1.314 0.829 C6 WY3 6 WY3 N7 N7 N 0 1 N N N -1.001 -9.036 -24.528 2.267 -0.428 0.296 N7 WY3 7 WY3 C8 C8 C 0 1 N N N -2.773 -5.125 -25.016 -1.671 -2.545 -0.320 C8 WY3 8 WY3 O9 O9 O 0 1 N N N -2.155 -4.203 -25.824 -2.523 -1.530 -0.530 O9 WY3 9 WY3 C10 C10 C 0 1 Y N N -0.491 -3.518 -27.344 -3.115 0.770 -0.378 C10 WY3 10 WY3 C11 C11 C 0 1 Y N N 1.178 -5.098 -28.065 -1.553 2.322 0.610 C11 WY3 11 WY3 C12 C12 C 0 1 N N N -0.388 -8.740 -23.255 3.632 -0.411 0.841 C12 WY3 12 WY3 C13 C13 C 0 1 N N N -0.653 -10.393 -24.970 1.910 0.886 -0.257 C13 WY3 13 WY3 O14 O14 O 0 1 N N N -3.772 -4.769 -24.396 -1.990 -3.669 -0.664 O14 WY3 14 WY3 C15 C15 C 0 1 Y N N 0.623 -3.817 -28.077 -2.782 2.058 0.007 C15 WY3 15 WY3 C16 C16 C 0 1 N N N -0.772 -9.794 -22.171 4.614 -0.023 -0.268 C16 WY3 16 WY3 C17 C17 C 0 1 N N N -1.294 -11.264 -23.974 2.908 1.260 -1.355 C17 WY3 17 WY3 O18 O18 O 0 1 N N N 1.194 -2.861 -28.800 -3.660 3.072 -0.204 O18 WY3 18 WY3 O19 O19 O 0 1 N N N -0.565 -11.065 -22.715 4.232 1.242 -0.815 O19 WY3 19 WY3 H3 H3 H 0 1 N N N -0.609 -8.627 -26.540 1.201 -0.070 2.070 H3 WY3 20 WY3 H3A H3A H 0 1 N N N 0.575 -7.951 -25.370 1.646 -1.770 1.788 H3A WY3 21 WY3 H4 H4 H 0 1 N N N -2.707 -7.115 -24.169 0.259 -3.177 0.429 H4 WY3 22 WY3 H6 H6 H 0 1 N N N 1.001 -7.086 -27.288 0.291 1.525 1.296 H6 WY3 23 WY3 H10 H10 H 0 1 N N N -0.927 -2.530 -27.378 -4.069 0.573 -0.844 H10 WY3 24 WY3 H11 H11 H 0 1 N N N 2.055 -5.320 -28.655 -1.307 3.331 0.906 H11 WY3 25 WY3 H12 H12 H 0 1 N N N 0.705 -8.737 -23.378 3.692 0.317 1.650 H12 WY3 26 WY3 H12A H12A H 0 0 N N N -0.722 -7.747 -22.921 3.885 -1.400 1.222 H12A WY3 27 WY3 H13 H13 H 0 1 N N N -1.050 -10.591 -25.976 0.905 0.843 -0.677 H13 WY3 28 WY3 H13A H13A H 0 0 N N N 0.438 -10.537 -24.972 1.942 1.635 0.535 H13A WY3 29 WY3 H16 H16 H 0 1 N N N -0.140 -9.661 -21.280 5.620 0.047 0.145 H16 WY3 30 WY3 H16A H16A H 0 0 N N N -1.829 -9.675 -21.892 4.593 -0.780 -1.053 H16A WY3 31 WY3 H17 H17 H 0 1 N N N -2.351 -10.985 -23.849 2.838 0.541 -2.171 H17 WY3 32 WY3 H17A H17A H 0 0 N N N -1.227 -12.316 -24.290 2.681 2.259 -1.728 H17A WY3 33 WY3 HO18 HO18 H 0 0 N N N 1.951 -3.214 -29.251 -4.273 3.220 0.529 HO18 WY3 34 # 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 WY3 C1 C2 SING N N 1 WY3 C1 C3 SING N N 2 WY3 C1 C4 DOUB N N 3 WY3 C2 C5 DOUB Y N 4 WY3 C2 C6 SING Y N 5 WY3 C3 N7 SING N N 6 WY3 C4 C8 SING N N 7 WY3 C5 O9 SING N N 8 WY3 C5 C10 SING Y N 9 WY3 C6 C11 DOUB Y N 10 WY3 N7 C12 SING N N 11 WY3 N7 C13 SING N N 12 WY3 C8 O9 SING N N 13 WY3 C8 O14 DOUB N N 14 WY3 C10 C15 DOUB Y N 15 WY3 C11 C15 SING Y N 16 WY3 C12 C16 SING N N 17 WY3 C13 C17 SING N N 18 WY3 C15 O18 SING N N 19 WY3 C16 O19 SING N N 20 WY3 C17 O19 SING N N 21 WY3 C3 H3 SING N N 22 WY3 C3 H3A SING N N 23 WY3 C4 H4 SING N N 24 WY3 C6 H6 SING N N 25 WY3 C10 H10 SING N N 26 WY3 C11 H11 SING N N 27 WY3 C12 H12 SING N N 28 WY3 C12 H12A SING N N 29 WY3 C13 H13 SING N N 30 WY3 C13 H13A SING N N 31 WY3 C16 H16 SING N N 32 WY3 C16 H16A SING N N 33 WY3 C17 H17 SING N N 34 WY3 C17 H17A SING N N 35 WY3 O18 HO18 SING N N 36 # 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 WY3 InChI InChI 1.03 "InChI=1S/C14H15NO4/c16-11-1-2-12-10(7-14(17)19-13(12)8-11)9-15-3-5-18-6-4-15/h1-2,7-8,16H,3-6,9H2" WY3 InChIKey InChI 1.03 LLQWUZKGZZNBKG-UHFFFAOYSA-N WY3 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2C(=CC(=O)Oc2c1)CN3CCOCC3" WY3 SMILES CACTVS 3.385 "Oc1ccc2C(=CC(=O)Oc2c1)CN3CCOCC3" WY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)OC(=O)C=C2CN3CCOCC3" WY3 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)OC(=O)C=C2CN3CCOCC3" # 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 WY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(morpholin-4-ylmethyl)-7-oxidanyl-chromen-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 WY3 "Create component" 2015-09-07 EBI WY3 "Initial release" 2016-04-13 RCSB #