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 #