data_17N
# 
_chem_comp.id                                    17N 
_chem_comp.name                                  "8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H12 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-22 
_chem_comp.pdbx_modified_date                    2012-09-21 
_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                        340.284 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     17N 
_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        3R6C 
_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 
17N CAA  CAA  C 0 1 N N N -35.519 -39.458 4.743  5.508  -1.522 0.127  CAA  17N 1  
17N OAB  OAB  O 0 1 N N N -41.896 -33.864 9.174  -2.948 -2.213 -0.988 OAB  17N 2  
17N OAC  OAC  O 0 1 N N N -41.315 -36.242 7.066  -1.538 -3.048 1.019  OAC  17N 3  
17N OAD  OAD  O 0 1 N N N -41.402 -35.740 10.247 -3.776 -1.754 1.022  OAD  17N 4  
17N OAE  OAE  O 0 1 N N N -40.747 -38.046 8.773  -0.770 -3.633 -0.981 OAE  17N 5  
17N CAF  CAF  C 0 1 Y N N -34.180 -36.390 6.860  3.497  2.033  -0.022 CAF  17N 6  
17N CAG  CAG  C 0 1 Y N N -34.656 -37.538 6.254  4.149  0.809  0.028  CAG  17N 7  
17N CAH  CAH  C 0 1 Y N N -35.045 -35.554 7.583  2.122  2.097  -0.049 CAH  17N 8  
17N CAI  CAI  C 0 1 Y N N -39.144 -33.363 9.917  -2.890 1.029  -0.098 CAI  17N 9  
17N CAJ  CAJ  C 0 1 Y N N -38.223 -37.341 7.205  1.279  -1.524 0.045  CAJ  17N 10 
17N CAK  CAK  C 0 1 N N N -35.930 -31.787 9.872  -1.451 4.295  0.259  CAK  17N 11 
17N OAL  OAL  O 0 1 N N N -36.467 -39.018 5.775  4.080  -1.561 0.101  OAL  17N 12 
17N OAM  OAM  O 0 1 N N N -37.247 -31.876 10.414 -2.589 3.515  -0.152 OAM  17N 13 
17N OAN  OAN  O 0 1 N N N -35.685 -33.133 9.270  -0.326 3.480  -0.121 OAN  17N 14 
17N CAO  CAO  C 0 1 N N N -41.091 -34.754 9.527  -3.005 -1.451 -0.042 CAO  17N 15 
17N CAP  CAP  C 0 1 Y N N -37.828 -32.970 9.848  -2.172 2.214  -0.115 CAP  17N 16 
17N CAQ  CAQ  C 0 1 Y N N -36.014 -37.865 6.364  3.432  -0.369 0.052  CAQ  17N 17 
17N CAR  CAR  C 0 1 Y N N -39.587 -34.510 9.285  -2.233 -0.200 -0.059 CAR  17N 18 
17N CAS  CAS  C 0 1 Y N N -39.105 -36.522 7.924  -0.100 -1.508 0.022  CAS  17N 19 
17N CAT  CAT  C 0 1 Y N N -36.899 -33.772 9.143  -0.781 2.196  -0.095 CAT  17N 20 
17N CAU  CAU  C 0 1 Y N N -36.881 -37.024 7.103  2.022  -0.331 0.024  CAU  17N 21 
17N CAV  CAV  C 0 1 Y N N -36.420 -35.833 7.736  1.368  0.922  -0.030 CAV  17N 22 
17N CAW  CAW  C 0 1 Y N N -38.687 -35.333 8.554  -0.822 -0.235 -0.037 CAW  17N 23 
17N CAX  CAX  C 0 1 Y N N -37.314 -34.974 8.474  -0.098 0.972  -0.055 CAX  17N 24 
17N CAY  CAY  C 0 1 N N N -40.372 -36.926 7.946  -0.849 -2.775 0.056  CAY  17N 25 
17N HAA  HAA  H 0 1 N N N -35.888 -40.382 4.275  5.840  -0.971 1.007  HAA  17N 26 
17N HAAA HAAA H 0 0 N N N -35.420 -38.674 3.978  5.898  -2.539 0.167  HAAA 17N 27 
17N HAAB HAAB H 0 0 N N N -34.538 -39.647 5.203  5.874  -1.027 -0.772 HAAB 17N 28 
17N HOAD HOAD H 0 0 N N N -42.325 -35.692 10.469 -4.265 -2.588 0.987  HOAD 17N 29 
17N HOAE HOAE H 0 0 N N N -41.668 -38.241 8.644  -1.280 -4.452 -0.914 HOAE 17N 30 
17N HAF  HAF  H 0 1 N N N -33.134 -36.134 6.776  4.075  2.946  -0.036 HAF  17N 31 
17N HAG  HAG  H 0 1 N N N -33.986 -38.178 5.700  5.228  0.778  0.049  HAG  17N 32 
17N HAH  HAH  H 0 1 N N N -34.643 -34.662 8.040  1.627  3.056  -0.084 HAH  17N 33 
17N HAI  HAI  H 0 1 N N N -39.846 -32.763 10.477 -3.970 1.058  -0.114 HAI  17N 34 
17N HAJ  HAJ  H 0 1 N N N -38.597 -38.233 6.724  1.797  -2.471 0.090  HAJ  17N 35 
17N HAK  HAK  H 0 1 N N N -35.192 -31.561 10.655 -1.428 5.248  -0.269 HAK  17N 36 
17N HAKA HAKA H 0 0 N N N -35.865 -30.994 9.113  -1.465 4.455  1.337  HAKA 17N 37 
# 
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 
17N CAA OAL  SING N N 1  
17N CAA HAA  SING N N 2  
17N CAA HAAA SING N N 3  
17N CAA HAAB SING N N 4  
17N OAB CAO  DOUB N N 5  
17N OAC CAY  DOUB N N 6  
17N CAO OAD  SING N N 7  
17N OAD HOAD SING N N 8  
17N CAY OAE  SING N N 9  
17N OAE HOAE SING N N 10 
17N CAG CAF  DOUB Y N 11 
17N CAF CAH  SING Y N 12 
17N CAF HAF  SING N N 13 
17N CAG CAQ  SING Y N 14 
17N CAG HAG  SING N N 15 
17N CAH CAV  DOUB Y N 16 
17N CAH HAH  SING N N 17 
17N CAR CAI  DOUB Y N 18 
17N CAP CAI  SING Y N 19 
17N CAI HAI  SING N N 20 
17N CAU CAJ  SING Y N 21 
17N CAJ CAS  DOUB Y N 22 
17N CAJ HAJ  SING N N 23 
17N OAN CAK  SING N N 24 
17N CAK OAM  SING N N 25 
17N CAK HAK  SING N N 26 
17N CAK HAKA SING N N 27 
17N OAL CAQ  SING N N 28 
17N CAP OAM  SING N N 29 
17N CAT OAN  SING N N 30 
17N CAR CAO  SING N N 31 
17N CAT CAP  DOUB Y N 32 
17N CAQ CAU  DOUB Y N 33 
17N CAW CAR  SING Y N 34 
17N CAS CAY  SING N N 35 
17N CAS CAW  SING Y N 36 
17N CAX CAT  SING Y N 37 
17N CAU CAV  SING Y N 38 
17N CAV CAX  SING Y N 39 
17N CAX CAW  DOUB Y N 40 
# 
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 
17N SMILES           ACDLabs              12.01 "O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O"                                                                                      
17N SMILES_CANONICAL CACTVS               3.370 "COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O"                                                                                      
17N SMILES           CACTVS               3.370 "COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O"                                                                                      
17N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O"                                                                                      
17N SMILES           "OpenEye OEToolkits" 1.7.0 "COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O"                                                                                      
17N InChI            InChI                1.03  "InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)" 
17N InChIKey         InChI                1.03  KTEBZKXXNMHJFH-UHFFFAOYSA-N                                                                                                        
# 
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 
17N "SYSTEMATIC NAME" ACDLabs              12.01 "8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid"   
17N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "8-methoxynaphtho[1,2-e][1,3]benzodioxole-5,6-dicarboxylic 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 
17N "Create component"     2011-03-22 RCSB 
17N "Modify aromatic_flag" 2011-06-04 RCSB 
17N "Modify descriptor"    2011-06-04 RCSB 
17N "Initial release"      2012-09-21 RCSB 
# 
