data_BPX # _chem_comp.id BPX _chem_comp.name "(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 269.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BPX _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 3FX6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BPX CAJ CAJ C 0 1 Y N N -24.673 18.019 -5.504 -2.360 -1.817 -0.342 CAJ BPX 1 BPX CAI CAI C 0 1 Y N N -25.717 17.494 -4.751 -3.615 -2.287 -0.679 CAI BPX 2 BPX CAE CAE C 0 1 Y N N -27.031 17.839 -5.046 -4.744 -1.632 -0.222 CAE BPX 3 BPX CAD CAD C 0 1 Y N N -27.300 18.711 -6.095 -4.617 -0.508 0.572 CAD BPX 4 BPX CAL CAL C 0 1 Y N N -26.256 19.237 -6.849 -3.362 -0.039 0.910 CAL BPX 5 BPX CAK CAK C 0 1 Y N N -24.943 18.890 -6.555 -2.233 -0.692 0.452 CAK BPX 6 BPX CAF CAF C 0 1 N N N -23.795 19.443 -7.402 -0.864 -0.180 0.821 CAF BPX 7 BPX CAB CAB C 0 1 N N R -23.266 18.374 -8.360 -0.395 0.825 -0.233 CAB BPX 8 BPX CAC CAC C 0 1 N N N -24.389 17.965 -9.317 -1.338 2.000 -0.262 CAC BPX 9 BPX OAO OAO O 0 1 N N N -24.738 18.806 -10.173 -1.640 2.558 0.767 OAO BPX 10 BPX OAN OAN O 0 1 N N N -24.874 16.823 -9.166 -1.843 2.427 -1.430 OAN BPX 11 BPX CAA CAA C 0 1 N N N -22.079 18.925 -9.153 1.013 1.310 0.116 CAA BPX 12 BPX CAG CAG C 0 1 N N N -21.438 17.805 -9.977 2.001 0.149 -0.021 CAG BPX 13 BPX OAP OAP O 0 1 N N N -21.139 16.703 -9.117 1.721 -0.835 0.977 OAP BPX 14 BPX OAQ OAQ O 0 1 N N N -22.340 17.375 -11.000 1.870 -0.437 -1.317 OAQ BPX 15 BPX CAH CAH C 0 1 N N N -20.145 18.306 -10.624 3.428 0.669 0.163 CAH BPX 16 BPX NAM NAM N 1 1 N N N -20.429 19.454 -11.498 4.373 -0.442 0.032 NAM BPX 17 BPX OAS OAS O 0 1 N N N -20.969 19.243 -12.796 4.247 -1.246 -0.874 OAS BPX 18 BPX OAR OAR O -1 1 N N N -20.156 20.773 -11.048 5.286 -0.562 0.829 OAR BPX 19 BPX HAJ HAJ H 0 1 N N N -23.653 17.751 -5.273 -1.478 -2.331 -0.695 HAJ BPX 20 BPX HAI HAI H 0 1 N N N -25.507 16.817 -3.936 -3.714 -3.165 -1.300 HAI BPX 21 BPX HAE HAE H 0 1 N N N -27.842 17.430 -4.461 -5.725 -1.999 -0.487 HAE BPX 22 BPX HAD HAD H 0 1 N N N -28.320 18.980 -6.325 -5.499 0.004 0.928 HAD BPX 23 BPX HAL HAL H 0 1 N N N -26.466 19.915 -7.663 -3.263 0.840 1.531 HAL BPX 24 BPX HAF HAF H 0 1 N N N -24.160 20.300 -7.987 -0.909 0.308 1.794 HAF BPX 25 BPX HAFA HAFA H 0 0 N N N -22.979 19.754 -6.733 -0.164 -1.014 0.865 HAFA BPX 26 BPX HAB HAB H 0 1 N N N -22.930 17.497 -7.787 -0.382 0.345 -1.212 HAB BPX 27 BPX HOAN HOAN H 0 0 N N N -25.560 16.682 -9.808 -2.444 3.184 -1.398 HOAN BPX 28 BPX HAA HAA H 0 1 N N N -22.430 19.719 -9.829 1.300 2.112 -0.563 HAA BPX 29 BPX HAAA HAAA H 0 0 N N N -21.334 19.333 -8.454 1.027 1.679 1.141 HAAA BPX 30 BPX HOAP HOAP H 0 0 N N N -21.073 15.908 -9.632 1.790 -0.506 1.884 HOAP BPX 31 BPX HOAQ HOAQ H 0 0 N N N -23.212 17.280 -10.635 2.047 0.175 -2.045 HOAQ BPX 32 BPX HAH HAH H 0 1 N N N -19.441 18.615 -9.837 3.642 1.420 -0.599 HAH BPX 33 BPX HAHA HAHA H 0 0 N N N -19.705 17.496 -11.225 3.527 1.117 1.152 HAHA BPX 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 BPX CAJ CAI DOUB Y N 1 BPX CAJ CAK SING Y N 2 BPX CAI CAE SING Y N 3 BPX CAE CAD DOUB Y N 4 BPX CAD CAL SING Y N 5 BPX CAL CAK DOUB Y N 6 BPX CAK CAF SING N N 7 BPX CAF CAB SING N N 8 BPX CAB CAC SING N N 9 BPX CAB CAA SING N N 10 BPX CAC OAO DOUB N N 11 BPX CAC OAN SING N N 12 BPX CAA CAG SING N N 13 BPX CAG OAP SING N N 14 BPX CAG OAQ SING N N 15 BPX CAG CAH SING N N 16 BPX CAH NAM SING N N 17 BPX NAM OAS DOUB N N 18 BPX NAM OAR SING N N 19 BPX CAJ HAJ SING N N 20 BPX CAI HAI SING N N 21 BPX CAE HAE SING N N 22 BPX CAD HAD SING N N 23 BPX CAL HAL SING N N 24 BPX CAF HAF SING N N 25 BPX CAF HAFA SING N N 26 BPX CAB HAB SING N N 27 BPX OAN HOAN SING N N 28 BPX CAA HAA SING N N 29 BPX CAA HAAA SING N N 30 BPX OAP HOAP SING N N 31 BPX OAQ HOAQ SING N N 32 BPX CAH HAH SING N N 33 BPX CAH HAHA SING N N 34 # 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 BPX SMILES ACDLabs 10.04 "[O-][N+](=O)CC(O)(O)CC(C(=O)O)Cc1ccccc1" BPX SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@H](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O" BPX SMILES CACTVS 3.341 "OC(=O)[CH](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O" BPX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@H](CC(C[N+](=O)[O-])(O)O)C(=O)O" BPX SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(CC(C[N+](=O)[O-])(O)O)C(=O)O" BPX InChI InChI 1.03 "InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1" BPX InChIKey InChI 1.03 CGGNZMVODZPHHK-SNVBAGLBSA-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 BPX "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid" BPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic 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 BPX "Create component" 2009-01-22 PDBJ BPX "Modify aromatic_flag" 2011-06-04 RCSB BPX "Modify descriptor" 2011-06-04 RCSB #