data_30G # _chem_comp.id 30G _chem_comp.name "3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-07 _chem_comp.pdbx_modified_date 2014-06-27 _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 203.197 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30G _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 4Q9S _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 30G C9 C9 C 0 1 Y N N 8.980 2.543 26.291 2.738 1.940 0.005 C9 30G 1 30G C13 C13 C 0 1 Y N N 8.743 1.269 26.760 3.628 0.899 -0.188 C13 30G 2 30G C4 C4 C 0 1 Y N N 7.961 3.287 25.722 1.388 1.676 0.147 C4 30G 3 30G C8 C8 C 0 1 Y N N 7.482 0.731 26.650 3.174 -0.405 -0.249 C8 30G 4 30G C1 C1 C 0 1 Y N N 6.679 2.765 25.609 0.929 0.370 0.097 C1 30G 5 30G C3 C3 C 0 1 Y N N 6.472 1.478 26.085 1.820 -0.679 -0.119 C3 30G 6 30G C5 C5 C 0 1 N N N 4.388 3.013 25.295 -0.869 -1.211 0.165 C5 30G 7 30G C12 C12 C 0 1 N N N 4.598 5.241 23.704 -2.718 0.837 -0.065 C12 30G 8 30G C10 C10 C 0 1 N N N 4.194 1.813 26.108 0.126 -2.334 0.321 C10 30G 9 30G C6 C6 C 0 1 N N N 5.845 4.731 24.367 -1.380 1.178 0.542 C6 30G 10 30G N14 N14 N 0 1 N N N 3.439 4.554 23.942 -3.048 -0.456 -0.266 N14 30G 11 30G N2 N2 N 0 1 N N N 5.622 3.461 25.058 -0.434 0.097 0.267 N2 30G 12 30G N11 N11 N 0 1 N N N 3.356 3.462 24.735 -2.113 -1.474 -0.061 N11 30G 13 30G O15 O15 O 0 1 N N N 4.621 6.229 22.988 -3.498 1.718 -0.361 O15 30G 14 30G O7 O7 O 0 1 N N N 5.238 0.852 25.996 1.392 -1.961 -0.204 O7 30G 15 30G H1 H1 H 0 1 N N N 9.971 2.965 26.368 3.098 2.957 0.048 H1 30G 16 30G H2 H2 H 0 1 N N N 9.541 0.698 27.210 4.683 1.107 -0.291 H2 30G 17 30G H3 H3 H 0 1 N N N 8.165 4.285 25.362 0.693 2.488 0.298 H3 30G 18 30G H4 H4 H 0 1 N N N 7.285 -0.270 27.004 3.876 -1.212 -0.400 H4 30G 19 30G H6 H6 H 0 1 N N N 4.120 2.120 27.162 0.226 -2.579 1.378 H6 30G 20 30G H5 H5 H 0 1 N N N 3.253 1.336 25.798 -0.236 -3.210 -0.218 H5 30G 21 30G H7 H7 H 0 1 N N N 6.620 4.586 23.600 -1.009 2.106 0.107 H7 30G 22 30G H8 H8 H 0 1 N N N 6.188 5.477 25.099 -1.490 1.300 1.620 H8 30G 23 30G H9 H9 H 0 1 N N N 2.602 4.879 23.502 -3.943 -0.681 -0.565 H9 30G 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 30G O15 C12 DOUB N N 1 30G C12 N14 SING N N 2 30G C12 C6 SING N N 3 30G N14 N11 SING N N 4 30G C6 N2 SING N N 5 30G N11 C5 DOUB N N 6 30G N2 C5 SING N N 7 30G N2 C1 SING N N 8 30G C5 C10 SING N N 9 30G C1 C4 DOUB Y N 10 30G C1 C3 SING Y N 11 30G C4 C9 SING Y N 12 30G O7 C3 SING N N 13 30G O7 C10 SING N N 14 30G C3 C8 DOUB Y N 15 30G C9 C13 DOUB Y N 16 30G C8 C13 SING Y N 17 30G C9 H1 SING N N 18 30G C13 H2 SING N N 19 30G C4 H3 SING N N 20 30G C8 H4 SING N N 21 30G C10 H6 SING N N 22 30G C10 H5 SING N N 23 30G C6 H7 SING N N 24 30G C6 H8 SING N N 25 30G N14 H9 SING N N 26 # 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 30G SMILES ACDLabs 12.01 "O=C3NN=C1N(c2c(OC1)cccc2)C3" 30G InChI InChI 1.03 "InChI=1S/C10H9N3O2/c14-10-5-13-7-3-1-2-4-8(7)15-6-9(13)11-12-10/h1-4H,5-6H2,(H,12,14)" 30G InChIKey InChI 1.03 PNPBXXNNLJGHBP-UHFFFAOYSA-N 30G SMILES_CANONICAL CACTVS 3.385 "O=C1CN2C(=NN1)COc3ccccc23" 30G SMILES CACTVS 3.385 "O=C1CN2C(=NN1)COc3ccccc23" 30G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)N3CC(=O)NN=C3CO2" 30G SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)N3CC(=O)NN=C3CO2" # 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 30G "SYSTEMATIC NAME" ACDLabs 12.01 "3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one" 30G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-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 30G "Create component" 2014-05-07 RCSB 30G "Initial release" 2014-07-02 RCSB #