data_04G # _chem_comp.id 04G _chem_comp.name 7-hydroxy-3H-phenoxazin-3-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RESORUFIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 213.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 04G _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 3U9C _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 04G O4 O4 O 0 1 N N N 42.320 -7.176 97.024 4.729 -1.085 -0.021 O4 04G 1 04G O5 O5 O 0 1 N N N 44.315 -4.436 100.368 -0.011 -1.213 -0.009 O5 04G 2 04G N6 N6 N 0 1 N N N 46.322 -3.647 98.543 -0.048 1.574 0.002 N6 04G 3 04G O6 O6 O 0 1 N N N 46.220 -1.574 103.719 -4.641 -1.138 0.004 O6 04G 4 04G C21 C21 C 0 1 Y N N 45.338 -5.070 96.917 2.328 1.630 -0.004 C21 04G 5 04G C22 C22 C 0 1 Y N N 44.333 -5.951 96.528 3.511 0.962 -0.009 C22 04G 6 04G C23 C23 C 0 1 Y N N 43.314 -6.307 97.414 3.539 -0.436 -0.015 C23 04G 7 04G C24 C24 C 0 1 Y N N 43.317 -5.769 98.698 2.359 -1.163 -0.015 C24 04G 8 04G C25 C25 C 0 1 Y N N 44.327 -4.898 99.066 1.140 -0.503 -0.009 C25 04G 9 04G C26 C26 C 0 1 Y N N 45.352 -4.528 98.189 1.112 0.912 -0.003 C26 04G 10 04G C27 C27 C 0 1 N N N 46.292 -3.199 99.802 -1.192 0.914 0.003 C27 04G 11 04G C28 C28 C 0 1 N N N 45.263 -3.534 100.746 -1.189 -0.556 -0.004 C28 04G 12 04G C29 C29 C 0 1 N N N 45.215 -3.008 102.034 -2.377 -1.225 -0.003 C29 04G 13 04G C30 C30 C 0 1 N N N 46.233 -2.104 102.450 -3.587 -0.518 0.003 C30 04G 14 04G C31 C31 C 0 1 N N N 47.289 -1.782 101.557 -3.618 0.897 0.009 C31 04G 15 04G C32 C32 C 0 1 N N N 47.315 -2.280 100.265 -2.474 1.618 0.010 C32 04G 16 04G HO4 HO4 H 0 1 N N N 41.714 -7.308 97.743 5.077 -1.277 0.861 HO4 04G 17 04G H21 H21 H 0 1 N N N 46.117 -4.806 96.217 2.317 2.710 0.001 H21 04G 18 04G H22 H22 H 0 1 N N N 44.341 -6.364 95.530 4.438 1.516 -0.010 H22 04G 19 04G H24 H24 H 0 1 N N N 42.539 -6.029 99.400 2.390 -2.243 -0.019 H24 04G 20 04G H29 H29 H 0 1 N N N 44.417 -3.282 102.708 -2.385 -2.305 -0.008 H29 04G 21 04G H31 H31 H 0 1 N N N 48.087 -1.136 101.892 -4.569 1.408 0.013 H31 04G 22 04G H32 H32 H 0 1 N N N 48.106 -1.981 99.594 -2.507 2.697 0.014 H32 04G 23 # # 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 04G O4 C23 SING N N 1 04G O4 HO4 SING N N 2 04G O5 C28 SING N N 3 04G N6 C27 DOUB N N 4 04G C21 C26 SING Y N 5 04G C21 H21 SING N N 6 04G C22 C21 DOUB Y N 7 04G C22 C23 SING Y N 8 04G C22 H22 SING N N 9 04G C23 C24 DOUB Y N 10 04G C24 C25 SING Y N 11 04G C24 H24 SING N N 12 04G C25 O5 SING N N 13 04G C26 N6 SING N N 14 04G C26 C25 DOUB Y N 15 04G C27 C32 SING N N 16 04G C27 C28 SING N N 17 04G C28 C29 DOUB N N 18 04G C29 C30 SING N N 19 04G C29 H29 SING N N 20 04G C30 O6 DOUB N N 21 04G C31 C30 SING N N 22 04G C31 H31 SING N N 23 04G C32 C31 DOUB N N 24 04G C32 H32 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 04G SMILES ACDLabs 12.01 "O=C2C=CC1=Nc3c(OC1=C2)cc(O)cc3" 04G InChI InChI 1.03 "InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H" 04G InChIKey InChI 1.03 HSSLDCABUXLXKM-UHFFFAOYSA-N 04G SMILES_CANONICAL CACTVS 3.370 "Oc1ccc2N=C3C=CC(=O)C=C3Oc2c1" 04G SMILES CACTVS 3.370 "Oc1ccc2N=C3C=CC(=O)C=C3Oc2c1" 04G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc2c(cc1O)OC3=CC(=O)C=CC3=N2" 04G SMILES "OpenEye OEToolkits" 1.7.2 "c1cc2c(cc1O)OC3=CC(=O)C=CC3=N2" # # 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 04G "SYSTEMATIC NAME" ACDLabs 12.01 7-hydroxy-3H-phenoxazin-3-one 04G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 7-oxidanylphenoxazin-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 04G "Create component" 2011-10-19 RCSB 04G "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 04G _pdbx_chem_comp_synonyms.name RESORUFIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##