data_GRI # _chem_comp.id GRI _chem_comp.name "6-formyl-9-methoxyphenazine-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-01 _chem_comp.pdbx_modified_date 2011-08-26 _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 282.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GRI _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 3SK2 _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 GRI CAA CAA C 0 1 N N N 4.167 82.645 25.979 2.038 -4.049 -0.001 CAA GRI 1 GRI OAB OAB O 0 1 N N N 3.924 88.894 22.601 -2.799 -2.040 0.001 OAB GRI 2 GRI OAC OAC O 0 1 N N N -3.306 84.721 25.372 4.671 2.277 -0.003 OAC GRI 3 GRI OAD OAD O 0 1 N N N 4.082 86.957 23.798 -4.812 -1.104 0.003 OAD GRI 4 GRI CAE CAE C 0 1 Y N N -0.042 89.332 23.226 -2.942 2.707 -0.001 CAE GRI 5 GRI CAF CAF C 0 1 Y N N 1.310 89.138 23.043 -3.553 1.459 0.000 CAF GRI 6 GRI CAG CAG C 0 1 Y N N -0.196 83.025 26.702 3.573 -0.272 0.013 CAG GRI 7 GRI CAH CAH C 0 1 Y N N 1.181 82.855 26.485 2.995 -1.529 -0.005 CAH GRI 8 GRI CAI CAI C 0 1 Y N N -0.779 88.339 23.816 -1.593 2.860 -0.004 CAI GRI 9 GRI CAJ CAJ C 0 1 N N N -2.372 84.318 26.464 3.460 2.201 -0.002 CAJ GRI 10 GRI NAK NAK N 0 1 Y N N -0.816 86.189 24.885 0.581 1.869 0.001 NAK GRI 11 GRI NAL NAL N 0 1 Y N N 1.851 85.835 24.504 -0.576 -0.686 -0.002 NAL GRI 12 GRI OAM OAM O 0 1 N N N 3.246 83.667 25.463 1.110 -2.962 -0.002 OAM GRI 13 GRI CAN CAN C 0 1 N N N 3.367 87.918 23.264 -3.467 -1.025 0.001 CAN GRI 14 GRI CAO CAO C 0 1 Y N N -0.875 84.141 26.165 2.810 0.891 0.006 CAO GRI 15 GRI CAP CAP C 0 1 Y N N 1.878 83.804 25.714 1.630 -1.711 -0.004 CAP GRI 16 GRI CAQ CAQ C 0 1 Y N N 1.929 87.987 23.475 -2.806 0.292 -0.000 CAQ GRI 17 GRI CAR CAR C 0 1 Y N N -0.139 87.175 24.281 -0.743 1.733 0.002 CAR GRI 18 GRI CAS CAS C 0 1 Y N N -0.188 85.086 25.415 1.346 0.789 0.007 CAS GRI 19 GRI CAT CAT C 0 1 Y N N 1.231 86.979 24.084 -1.344 0.396 -0.002 CAT GRI 20 GRI CAU CAU C 0 1 Y N N 1.189 84.904 25.197 0.743 -0.548 -0.004 CAU GRI 21 GRI HAA HAA H 0 1 N N N 5.177 82.828 25.584 1.491 -4.993 0.001 HAA GRI 22 GRI HAAA HAAA H 0 0 N N N 4.189 82.692 27.078 2.664 -3.994 -0.891 HAAA GRI 23 GRI HAAB HAAB H 0 0 N N N 3.824 81.649 25.662 2.665 -3.991 0.888 HAAB GRI 24 GRI HOAD HOAD H 0 0 N N N 5.002 87.108 23.617 -5.200 -1.990 0.004 HOAD GRI 25 GRI HAE HAE H 0 1 N N N -0.513 90.251 22.910 -3.564 3.590 -0.006 HAE GRI 26 GRI HAF HAF H 0 1 N N N 1.894 89.902 22.552 -4.632 1.397 0.002 HAF GRI 27 GRI HAG HAG H 0 1 N N N -0.740 82.296 27.284 4.650 -0.191 0.011 HAG GRI 28 GRI HAH HAH H 0 1 N N N 1.699 82.006 26.905 3.637 -2.397 -0.021 HAH GRI 29 GRI HAI HAI H 0 1 N N N -1.848 88.449 23.924 -1.166 3.852 -0.009 HAI GRI 30 GRI HAJ HAJ H 0 1 N N N -2.748 84.151 27.463 2.862 3.100 -0.008 HAJ GRI 31 # 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 GRI OAM CAA SING N N 1 GRI CAA HAA SING N N 2 GRI CAA HAAA SING N N 3 GRI CAA HAAB SING N N 4 GRI OAB CAN DOUB N N 5 GRI OAC CAJ DOUB N N 6 GRI CAN OAD SING N N 7 GRI OAD HOAD SING N N 8 GRI CAF CAE DOUB Y N 9 GRI CAE CAI SING Y N 10 GRI CAE HAE SING N N 11 GRI CAF CAQ SING Y N 12 GRI CAF HAF SING N N 13 GRI CAO CAG DOUB Y N 14 GRI CAH CAG SING Y N 15 GRI CAG HAG SING N N 16 GRI CAP CAH DOUB Y N 17 GRI CAH HAH SING N N 18 GRI CAI CAR DOUB Y N 19 GRI CAI HAI SING N N 20 GRI CAO CAJ SING N N 21 GRI CAJ HAJ SING N N 22 GRI CAR NAK SING Y N 23 GRI NAK CAS DOUB Y N 24 GRI CAT NAL SING Y N 25 GRI NAL CAU DOUB Y N 26 GRI OAM CAP SING N N 27 GRI CAN CAQ SING N N 28 GRI CAS CAO SING Y N 29 GRI CAU CAP SING Y N 30 GRI CAQ CAT DOUB Y N 31 GRI CAT CAR SING Y N 32 GRI CAU CAS SING Y N 33 # 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 GRI SMILES ACDLabs 12.01 "O=C(O)c2c1nc3c(nc1ccc2)c(ccc3OC)C=O" GRI InChI InChI 1.03 "InChI=1S/C15H10N2O4/c1-21-11-6-5-8(7-18)12-14(11)17-13-9(15(19)20)3-2-4-10(13)16-12/h2-7H,1H3,(H,19,20)" GRI InChIKey InChI 1.03 NJJLLHHIAVHAEL-UHFFFAOYSA-N GRI SMILES_CANONICAL CACTVS 3.370 "COc1ccc(C=O)c2nc3cccc(C(O)=O)c3nc12" GRI SMILES CACTVS 3.370 "COc1ccc(C=O)c2nc3cccc(C(O)=O)c3nc12" GRI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1ccc(c2c1nc3c(cccc3n2)C(=O)O)C=O" GRI SMILES "OpenEye OEToolkits" 1.7.2 "COc1ccc(c2c1nc3c(cccc3n2)C(=O)O)C=O" # 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 GRI "SYSTEMATIC NAME" ACDLabs 12.01 "6-formyl-9-methoxyphenazine-1-carboxylic acid" GRI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-methanoyl-9-methoxy-phenazine-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GRI "Create component" 2011-07-01 RCSB #