data_BR0
# 
_chem_comp.id                                    BR0 
_chem_comp.name                                  "(3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-08-17 
_chem_comp.pdbx_modified_date                    2011-06-10 
_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                        304.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BR0 
_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        3O5N 
_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 
BR0 C    C    C 0  1 N N N 51.795 -20.569 89.893 -3.209 -0.973 0.627  C    BR0 1  
BR0 N    N    N 0  1 N N N 54.124 -21.179 89.659 -1.407 0.470  -0.132 N    BR0 2  
BR0 O    O    O 0  1 N N N 51.917 -21.322 90.881 -3.797 -1.715 1.579  O    BR0 3  
BR0 CA   CA   C 0  1 N N R 53.084 -20.290 89.106 -1.727 -0.705 0.689  CA   BR0 4  
BR0 CB   CB   C 0  1 N N S 53.503 -18.788 89.168 -0.970 -1.913 0.156  CB   BR0 5  
BR0 CG   CG   C 0  1 N N R 54.874 -18.499 89.828 0.547  -1.672 0.181  CG   BR0 6  
BR0 OAA  OAA  O 0  1 N N N 55.127 -23.756 90.208 -0.307 4.481  -0.288 OAA  BR0 7  
BR0 OAC  OAC  O 0  1 N N N 59.295 -18.033 89.719 2.919  -2.079 0.486  OAC  BR0 8  
BR0 OAD  OAD  O 0  1 N N N 56.018 -24.110 88.212 -1.856 2.891  -0.355 OAD  BR0 9  
BR0 OAF  OAF  O -1 1 N N N 57.213 -16.896 89.246 4.426  -0.603 0.562  OAF  BR0 10 
BR0 CAG  CAG  C 0  1 Y N N 57.700 -21.726 89.099 1.679  2.470  0.063  CAG  BR0 11 
BR0 CAH  CAH  C 0  1 Y N N 58.164 -20.412 89.165 2.616  1.474  0.230  CAH  BR0 12 
BR0 CAI  CAI  C 0  1 N N N 53.048 -18.195 91.457 0.082  -2.549 -1.923 CAI  BR0 13 
BR0 CAK  CAK  C 0  1 N N N 52.566 -17.943 90.028 -1.237 -2.076 -1.357 CAK  BR0 14 
BR0 CAM  CAM  C 0  1 N N N 55.788 -23.392 89.211 -0.682 3.187  -0.245 CAM  BR0 15 
BR0 CAO  CAO  C 0  1 Y N N 56.347 -21.973 89.262 0.330  2.132  -0.064 CAO  BR0 16 
BR0 CAP  CAP  C 0  1 Y N N 57.311 -19.333 89.399 2.228  0.147  0.269  CAP  BR0 17 
BR0 CAQ  CAQ  C 0  1 Y N N 55.481 -20.912 89.496 -0.059 0.781  -0.019 CAQ  BR0 18 
BR0 NAT  NAT  N 1  1 N N N 57.896 -18.117 89.449 3.251  -0.907 0.450  NAT  BR0 19 
BR0 CD1  CD1  C 0  1 N N N 54.558 -18.405 91.327 1.058  -2.331 -1.083 CD1  BR0 20 
BR0 CD2  CD2  C 0  1 Y N N 55.935 -19.595 89.566 0.894  -0.210 0.143  CD2  BR0 21 
BR0 OXT  OXT  O 0  1 N N N 50.722 -20.061 89.494 -3.867 -0.524 -0.281 OXT  BR0 22 
BR0 HN   HN   H 0  1 N N N 53.970 -21.190 90.647 -1.664 0.318  -1.096 HN   BR0 23 
BR0 HO   HO   H 0  1 N N N 51.068 -21.452 91.287 -4.750 -1.860 1.497  HO   BR0 24 
BR0 HA   HA   H 0  1 N N N 52.929 -20.496 88.037 -1.434 -0.517 1.722  HA   BR0 25 
BR0 HB   HB   H 0  1 N N N 53.500 -18.537 88.097 -1.232 -2.813 0.711  HB   BR0 26 
BR0 HG   HG   H 0  1 N N N 55.319 -17.584 89.410 0.986  -2.150 1.056  HG   BR0 27 
BR0 HOAA HOAA H 0  0 N N N 54.834 -24.651 90.084 -1.007 5.137  -0.408 HOAA BR0 28 
BR0 HAG  HAG  H 0  1 N N N 58.387 -22.540 88.923 1.986  3.505  0.030  HAG  BR0 29 
BR0 HAH  HAH  H 0  1 N N N 59.219 -20.224 89.030 3.660  1.732  0.331  HAH  BR0 30 
BR0 HAI  HAI  H 0  1 N N N 52.454 -18.219 92.359 0.202  -3.008 -2.894 HAI  BR0 31 
BR0 HAK  HAK  H 0  1 N N N 52.633 -16.877 89.765 -2.014 -2.821 -1.528 HAK  BR0 32 
BR0 HAKA HAKA H 0  0 N N N 51.518 -18.251 89.899 -1.521 -1.120 -1.799 HAKA BR0 33 
BR0 HD1  HD1  H 0  1 N N N 55.268 -18.474 92.138 2.092  -2.586 -1.266 HD1  BR0 34 
# 
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 
BR0 C   O    SING N N 1  
BR0 CA  C    SING N N 2  
BR0 CA  N    SING N N 3  
BR0 CA  CB   SING N N 4  
BR0 CB  CG   SING N N 5  
BR0 CB  CAK  SING N N 6  
BR0 CG  CD1  SING N N 7  
BR0 OAD CAM  DOUB N N 8  
BR0 OAF NAT  SING N N 9  
BR0 CAG CAH  DOUB Y N 10 
BR0 CAG CAO  SING Y N 11 
BR0 CAH CAP  SING Y N 12 
BR0 CAK CAI  SING N N 13 
BR0 CAM OAA  SING N N 14 
BR0 CAM CAO  SING N N 15 
BR0 CAO CAQ  DOUB Y N 16 
BR0 CAP NAT  SING N N 17 
BR0 CAP CD2  DOUB Y N 18 
BR0 CAQ N    SING N N 19 
BR0 CAQ CD2  SING Y N 20 
BR0 NAT OAC  DOUB N N 21 
BR0 CD1 CAI  DOUB N N 22 
BR0 CD2 CG   SING N N 23 
BR0 OXT C    DOUB N N 24 
BR0 N   HN   SING N N 25 
BR0 O   HO   SING N N 26 
BR0 CA  HA   SING N N 27 
BR0 CB  HB   SING N N 28 
BR0 CG  HG   SING N N 29 
BR0 OAA HOAA SING N N 30 
BR0 CAG HAG  SING N N 31 
BR0 CAH HAH  SING N N 32 
BR0 CAI HAI  SING N N 33 
BR0 CAK HAK  SING N N 34 
BR0 CAK HAKA SING N N 35 
BR0 CD1 HD1  SING N N 36 
# 
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 
BR0 SMILES           ACDLabs              12.01 "O=C(O)c1c3c(c([N+]([O-])=O)cc1)C2C=CCC2C(C(=O)O)N3"                                                                                           
BR0 SMILES_CANONICAL CACTVS               3.370 "OC(=O)[C@@H]1Nc2c(ccc(c2[C@@H]3C=CC[C@H]13)[N+]([O-])=O)C(O)=O"                                                                               
BR0 SMILES           CACTVS               3.370 "OC(=O)[CH]1Nc2c(ccc(c2[CH]3C=CC[CH]13)[N+]([O-])=O)C(O)=O"                                                                                    
BR0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c2c(c1C(=O)O)N[C@H]([C@@H]3[C@H]2C=CC3)C(=O)O)[N+](=O)[O-]"                                                                              
BR0 SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(c2c(c1C(=O)O)NC(C3C2C=CC3)C(=O)O)[N+](=O)[O-]"                                                                                           
BR0 InChI            InChI                1.03  "InChI=1S/C14H12N2O6/c17-13(18)8-4-5-9(16(21)22)10-6-2-1-3-7(6)12(14(19)20)15-11(8)10/h1-2,4-7,12,15H,3H2,(H,17,18)(H,19,20)/t6-,7+,12-/m1/s1" 
BR0 InChIKey         InChI                1.03  CTXNQOWRJIPUOM-KEHGIVTQSA-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 
BR0 "SYSTEMATIC NAME" ACDLabs              12.01 "(3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid" 
BR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-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 
BR0 "Create component"     2010-08-17 RCSB 
BR0 "Modify aromatic_flag" 2011-06-04 RCSB 
BR0 "Modify descriptor"    2011-06-04 RCSB 
# 
