data_SYV # _chem_comp.id SYV _chem_comp.name "6-azanyl-3-methyl-1,3-benzoxazol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-13 _chem_comp.pdbx_modified_date 2020-05-29 _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 164.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SYV _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 5R0I _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 SYV C4 C1 C 0 1 Y N N 28.556 16.133 37.858 -2.486 0.120 0.002 C4 SYV 1 SYV C5 C2 C 0 1 Y N N 29.713 16.722 38.365 -1.515 1.112 0.002 C5 SYV 2 SYV C6 C3 C 0 1 Y N N 29.579 17.685 39.323 -0.174 0.764 0.001 C6 SYV 3 SYV N1 N1 N 0 1 N N N 28.629 15.270 36.789 -3.840 0.470 -0.003 N1 SYV 4 SYV C7 C4 C 0 1 N N N 29.920 19.338 40.725 2.023 0.663 -0.000 C7 SYV 5 SYV O1 O1 O 0 1 N N N 30.512 20.194 41.292 3.189 1.008 -0.001 O1 SYV 6 SYV N N2 N 0 1 N N N 28.585 19.132 40.619 1.590 -0.614 -0.000 N SYV 7 SYV C C5 C 0 1 N N N 27.514 19.836 41.290 2.430 -1.814 -0.001 C SYV 8 SYV O O2 O 0 1 N N N 30.548 18.421 39.928 0.969 1.493 0.001 O SYV 9 SYV C1 C6 C 0 1 Y N N 28.350 18.108 39.751 0.193 -0.582 0.000 C1 SYV 10 SYV C3 C7 C 0 1 Y N N 27.312 16.526 38.356 -2.115 -1.220 0.001 C3 SYV 11 SYV C2 C8 C 0 1 Y N N 27.203 17.531 39.282 -0.779 -1.569 0.000 C2 SYV 12 SYV H1 H1 H 0 1 N N N 30.689 16.425 38.010 -1.804 2.152 0.002 H1 SYV 13 SYV H2 H2 H 0 1 N N N 29.588 15.096 36.565 -4.520 -0.223 -0.007 H2 SYV 14 SYV H3 H3 H 0 1 N N N 28.181 14.408 37.025 -4.100 1.404 -0.003 H3 SYV 15 SYV H4 H4 H 0 1 N N N 27.938 20.618 41.938 3.480 -1.523 -0.001 H4 SYV 16 SYV H5 H5 H 0 1 N N N 26.854 20.298 40.541 2.218 -2.406 0.890 H5 SYV 17 SYV H6 H6 H 0 1 N N N 26.936 19.127 41.901 2.217 -2.406 -0.891 H6 SYV 18 SYV H7 H7 H 0 1 N N N 26.420 16.029 38.005 -2.874 -1.988 0.002 H7 SYV 19 SYV H8 H8 H 0 1 N N N 26.235 17.859 39.632 -0.493 -2.610 -0.000 H8 SYV 20 # # 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 SYV N1 C4 SING N N 1 SYV C4 C3 DOUB Y N 2 SYV C4 C5 SING Y N 3 SYV C3 C2 SING Y N 4 SYV C5 C6 DOUB Y N 5 SYV C2 C1 DOUB Y N 6 SYV C6 C1 SING Y N 7 SYV C6 O SING N N 8 SYV C1 N SING N N 9 SYV O C7 SING N N 10 SYV N C7 SING N N 11 SYV N C SING N N 12 SYV C7 O1 DOUB N N 13 SYV C5 H1 SING N N 14 SYV N1 H2 SING N N 15 SYV N1 H3 SING N N 16 SYV C H4 SING N N 17 SYV C H5 SING N N 18 SYV C H6 SING N N 19 SYV C3 H7 SING N N 20 SYV C2 H8 SING N N 21 # # 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 SYV InChI InChI 1.03 "InChI=1S/C8H8N2O2/c1-10-6-3-2-5(9)4-7(6)12-8(10)11/h2-4H,9H2,1H3" SYV InChIKey InChI 1.03 FPNLXQSOWBNXCN-UHFFFAOYSA-N SYV SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)Oc2cc(N)ccc12" SYV SMILES CACTVS 3.385 "CN1C(=O)Oc2cc(N)ccc12" SYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(cc2OC1=O)N" SYV SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(cc2OC1=O)N" # _pdbx_chem_comp_identifier.comp_id SYV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-azanyl-3-methyl-1,3-benzoxazol-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 SYV "Create component" 2020-03-13 RCSB SYV "Initial release" 2020-06-03 RCSB ##