data_6QF # _chem_comp.id 6QF _chem_comp.name phenazin-1-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1-hydroxyphenazine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 196.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QF _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 5K21 _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 6QF C4 C1 C 0 1 Y N N 31.214 26.290 57.578 1.004 0.382 -0.012 C4 6QF 1 6QF C5 C2 C 0 1 Y N N 30.857 27.713 57.399 2.322 0.901 -0.018 C5 6QF 2 6QF C6 C3 C 0 1 Y N N 30.191 28.429 58.347 3.381 0.042 -0.010 C6 6QF 3 6QF C10 C4 C 0 1 Y N N 31.779 23.655 58.134 -1.457 -0.787 0.000 C10 6QF 4 6QF C13 C5 C 0 1 Y N N 32.786 21.535 57.415 -3.826 -0.452 -0.002 C13 6QF 5 6QF C15 C6 C 0 1 Y N N 32.872 23.410 55.943 -2.417 1.497 -0.004 C15 6QF 6 6QF C1 C7 C 0 1 Y N N 29.819 27.803 59.582 3.201 -1.340 0.003 C1 6QF 7 6QF C2 C8 C 0 1 Y N N 30.122 26.513 59.798 1.964 -1.901 0.008 C2 6QF 8 6QF C3 C9 C 0 1 Y N N 30.830 25.678 58.832 0.821 -1.074 0.001 C3 6QF 9 6QF N7 N1 N 0 1 Y N N 31.117 24.380 59.076 -0.402 -1.595 0.007 N7 6QF 10 6QF N8 N2 N 0 1 Y N N 31.869 25.566 56.630 -0.050 1.189 -0.014 N8 6QF 11 6QF C9 C10 C 0 1 Y N N 32.166 24.255 56.890 -1.273 0.669 -0.003 C9 6QF 12 6QF C11 C11 C 0 1 Y N N 32.131 22.257 58.330 -2.770 -1.304 0.005 C11 6QF 13 6QF C14 C12 C 0 1 Y N N 33.170 22.129 56.179 -3.651 0.933 0.007 C14 6QF 14 6QF O19 O1 O 0 1 N N N 31.218 28.275 56.229 2.530 2.243 -0.031 O19 6QF 15 6QF H6 H1 H 0 1 N N N 29.944 29.465 58.169 4.384 0.443 -0.014 H6 6QF 16 6QF H13 H2 H 0 1 N N N 33.024 20.500 57.613 -4.828 -0.855 0.002 H13 6QF 17 6QF H15 H3 H 0 1 N N N 33.172 23.840 54.999 -2.310 2.571 -0.014 H15 6QF 18 6QF H1 H4 H 0 1 N N N 29.295 28.369 60.338 4.069 -1.982 0.009 H1 6QF 19 6QF H2 H5 H 0 1 N N N 29.826 26.069 60.737 1.856 -2.975 0.018 H2 6QF 20 6QF H11 H6 H 0 1 N N N 31.850 21.780 59.258 -2.934 -2.372 0.015 H11 6QF 21 6QF H14 H7 H 0 1 N N N 33.698 21.548 55.438 -4.522 1.573 0.006 H14 6QF 22 6QF H3 H8 H 0 1 N N N 30.944 29.184 56.216 2.590 2.640 0.849 H3 6QF 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 6QF C15 C14 DOUB Y N 1 6QF C15 C9 SING Y N 2 6QF C14 C13 SING Y N 3 6QF O19 C5 SING N N 4 6QF N8 C9 DOUB Y N 5 6QF N8 C4 SING Y N 6 6QF C9 C10 SING Y N 7 6QF C5 C4 DOUB Y N 8 6QF C5 C6 SING Y N 9 6QF C13 C11 DOUB Y N 10 6QF C4 C3 SING Y N 11 6QF C10 C11 SING Y N 12 6QF C10 N7 DOUB Y N 13 6QF C6 C1 DOUB Y N 14 6QF C3 N7 SING Y N 15 6QF C3 C2 DOUB Y N 16 6QF C1 C2 SING Y N 17 6QF C6 H6 SING N N 18 6QF C13 H13 SING N N 19 6QF C15 H15 SING N N 20 6QF C1 H1 SING N N 21 6QF C2 H2 SING N N 22 6QF C11 H11 SING N N 23 6QF C14 H14 SING N N 24 6QF O19 H3 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 6QF InChI InChI 1.03 "InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H" 6QF InChIKey InChI 1.03 SVRNCBGWUMMBQB-UHFFFAOYSA-N 6QF SMILES_CANONICAL CACTVS 3.385 Oc1cccc2nc3ccccc3nc12 6QF SMILES CACTVS 3.385 Oc1cccc2nc3ccccc3nc12 6QF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)nc3cccc(c3n2)O" 6QF SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)nc3cccc(c3n2)O" # _pdbx_chem_comp_identifier.comp_id 6QF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier phenazin-1-ol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6QF "Create component" 2016-05-23 RCSB 6QF "Other modification" 2016-06-02 RCSB 6QF "Initial release" 2016-12-07 RCSB 6QF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6QF _pdbx_chem_comp_synonyms.name 1-hydroxyphenazine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##