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 
# 
