data_64R # _chem_comp.id 64R _chem_comp.name "(2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-26 _chem_comp.pdbx_modified_date 2017-01-20 _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 177.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 64R _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 5HQ6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 64R C13 C1 C 0 1 Y N N -9.248 -8.390 1.317 -1.679 1.072 0.023 C13 64R 1 64R C01 C2 C 0 1 N N N -7.736 -10.171 2.278 -4.161 0.788 -0.126 C01 64R 2 64R C02 C3 C 0 1 Y N N -7.952 -8.914 1.471 -2.768 0.220 -0.038 C02 64R 3 64R C03 C4 C 0 1 Y N N -6.830 -8.268 0.870 -2.581 -1.149 -0.020 C03 64R 4 64R C04 C5 C 0 1 Y N N -7.020 -7.104 0.102 -1.305 -1.678 0.059 C04 64R 5 64R C05 C6 C 0 1 Y N N -8.314 -6.575 -0.054 -0.212 -0.833 0.120 C05 64R 6 64R O06 O1 O 0 1 N N N -8.553 -5.317 -0.866 1.050 -1.335 0.196 O06 64R 7 64R C07 C7 C 0 1 N N R -9.833 -5.355 -1.521 2.083 -0.577 -0.439 C07 64R 8 64R C08 C8 C 0 1 N N N -9.988 -4.106 -2.356 3.448 -1.090 0.023 C08 64R 9 64R C09 C9 C 0 1 N N N -10.949 -5.716 -0.600 1.943 0.878 -0.072 C09 64R 10 64R O10 O2 O 0 1 N N N -12.037 -5.187 -0.745 2.926 1.584 0.009 O10 64R 11 64R N11 N1 N 0 1 N N N -10.743 -6.609 0.355 0.717 1.394 0.168 N11 64R 12 64R C12 C10 C 0 1 Y N N -9.434 -7.220 0.552 -0.399 0.549 0.097 C12 64R 13 64R H1 H1 H 0 1 N N N -10.092 -8.879 1.780 -1.827 2.141 0.009 H1 64R 14 64R H2 H2 H 0 1 N N N -7.554 -9.905 3.330 -4.435 0.919 -1.173 H2 64R 15 64R H3 H3 H 0 1 N N N -8.630 -10.808 2.210 -4.863 0.103 0.350 H3 64R 16 64R H4 H4 H 0 1 N N N -6.866 -10.716 1.882 -4.194 1.752 0.382 H4 64R 17 64R H5 H5 H 0 1 N N N -5.837 -8.672 1.004 -3.435 -1.809 -0.068 H5 64R 18 64R H6 H6 H 0 1 N N N -6.176 -6.619 -0.366 -1.163 -2.749 0.074 H6 64R 19 64R H7 H7 H 0 1 N N N -9.776 -6.180 -2.246 2.001 -0.688 -1.520 H7 64R 20 64R H8 H8 H 0 1 N N N -10.964 -4.122 -2.863 3.552 -2.141 -0.245 H8 64R 21 64R H9 H9 H 0 1 N N N -9.927 -3.221 -1.706 4.236 -0.512 -0.461 H9 64R 22 64R H10 H10 H 0 1 N N N -9.185 -4.065 -3.107 3.530 -0.981 1.105 H10 64R 23 64R H11 H11 H 0 1 N N N -11.500 -6.870 0.953 0.612 2.334 0.381 H11 64R 24 # 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 64R C08 C07 SING N N 1 64R C07 O06 SING N N 2 64R C07 C09 SING N N 3 64R O06 C05 SING N N 4 64R O10 C09 DOUB N N 5 64R C09 N11 SING N N 6 64R C05 C04 DOUB Y N 7 64R C05 C12 SING Y N 8 64R C04 C03 SING Y N 9 64R N11 C12 SING N N 10 64R C12 C13 DOUB Y N 11 64R C03 C02 DOUB Y N 12 64R C13 C02 SING Y N 13 64R C02 C01 SING N N 14 64R C13 H1 SING N N 15 64R C01 H2 SING N N 16 64R C01 H3 SING N N 17 64R C01 H4 SING N N 18 64R C03 H5 SING N N 19 64R C04 H6 SING N N 20 64R C07 H7 SING N N 21 64R C08 H8 SING N N 22 64R C08 H9 SING N N 23 64R C08 H10 SING N N 24 64R N11 H11 SING N N 25 # 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 64R SMILES ACDLabs 12.01 "c1c(C)ccc2c1NC(C(O2)C)=O" 64R InChI InChI 1.03 "InChI=1S/C10H11NO2/c1-6-3-4-9-8(5-6)11-10(12)7(2)13-9/h3-5,7H,1-2H3,(H,11,12)/t7-/m1/s1" 64R InChIKey InChI 1.03 AUNQUXZPFSCXMN-SSDOTTSWSA-N 64R SMILES_CANONICAL CACTVS 3.385 "C[C@H]1Oc2ccc(C)cc2NC1=O" 64R SMILES CACTVS 3.385 "C[CH]1Oc2ccc(C)cc2NC1=O" 64R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc2c(c1)NC(=O)[C@H](O2)C" 64R SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccc2c(c1)NC(=O)C(O2)C" # 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 64R "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one" 64R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-2,6-dimethyl-4~{H}-1,4-benzoxazin-3-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 64R "Create component" 2016-01-26 PDBJ 64R "Initial release" 2017-01-25 RCSB #