data_23N
# 
_chem_comp.id                                    23N 
_chem_comp.name                                  "(2R)-2-benzyl-3-nitropropanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        209.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     23N 
_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        2RFH 
_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 
23N CAH  CAH  C 0  1 Y N N 9.481  -10.073 20.323 -1.641 1.633  0.336  CAH  23N 1  
23N CAF  CAF  C 0  1 Y N N 8.325  -9.372  19.980 -2.968 1.791  0.688  CAF  23N 2  
23N CAE  CAE  C 0  1 Y N N 7.387  -9.052  20.968 -3.910 0.873  0.262  CAE  23N 3  
23N CAG  CAG  C 0  1 Y N N 7.626  -9.438  22.287 -3.524 -0.203 -0.516 CAG  23N 4  
23N CAI  CAI  C 0  1 Y N N 8.786  -10.129 22.629 -2.197 -0.361 -0.868 CAI  23N 5  
23N CAM  CAM  C 0  1 Y N N 9.712  -10.454 21.642 -1.255 0.557  -0.441 CAM  23N 6  
23N CAJ  CAJ  C 0  1 N N N 10.997 -11.185 22.018 0.192  0.388  -0.829 CAJ  23N 7  
23N CAN  CAN  C 0  1 N N R 11.993 -10.056 22.386 0.910  -0.448 0.232  CAN  23N 8  
23N CAL  CAL  C 0  1 N N N 12.372 -10.018 23.886 0.336  -1.842 0.248  CAL  23N 9  
23N OAD  OAD  O 0  1 N N N 12.249 -8.902  24.401 0.038  -2.383 -0.790 OAD  23N 10 
23N OAA  OAA  O 0  1 N N N 12.762 -11.054 24.483 0.157  -2.481 1.414  OAA  23N 11 
23N CAK  CAK  C 0  1 N N N 13.213 -9.933  21.460 2.403  -0.515 -0.096 CAK  23N 12 
23N NAO  NAO  N 1  1 N N N 13.785 -8.583  21.685 2.988  0.823  0.017  NAO  23N 13 
23N OAC  OAC  O -1 1 N N N 14.805 -8.627  22.694 2.739  1.517  0.986  OAC  23N 14 
23N OAB  OAB  O 0  1 N N N 14.358 -7.968  20.507 3.725  1.242  -0.859 OAB  23N 15 
23N HAH  HAH  H 0  1 N N N 10.203 -10.322 19.559 -0.906 2.352  0.665  HAH  23N 16 
23N HAF  HAF  H 0  1 N N N 8.154  -9.077  18.955 -3.270 2.631  1.295  HAF  23N 17 
23N HAE  HAE  H 0  1 N N N 6.488  -8.512  20.712 -4.947 0.996  0.537  HAE  23N 18 
23N HAG  HAG  H 0  1 N N N 6.903  -9.198  23.052 -4.260 -0.921 -0.848 HAG  23N 19 
23N HAI  HAI  H 0  1 N N N 8.966  -10.411 23.656 -1.895 -1.201 -1.475 HAI  23N 20 
23N HAJ1 1HAJ H 0  0 N N N 10.834 -11.863 22.869 0.253  -0.118 -1.792 HAJ1 23N 21 
23N HAJ2 2HAJ H 0  0 N N N 11.370 -11.818 21.200 0.665  1.367  -0.902 HAJ2 23N 22 
23N HAN  HAN  H 0  1 N N N 11.412 -9.141  22.197 0.774  0.012  1.211  HAN  23N 23 
23N HOAA HOAA H 0  0 N N N 12.947 -10.846 25.391 -0.214 -3.373 1.373  HOAA 23N 24 
23N HAK1 1HAK H 0  0 N N N 12.910 -10.051 20.409 2.899  -1.189 0.603  HAK1 23N 25 
23N HAK2 2HAK H 0  0 N N N 13.954 -10.716 21.678 2.535  -0.885 -1.113 HAK2 23N 26 
# 
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 
23N CAF CAH  DOUB Y N 1  
23N CAF CAE  SING N N 2  
23N CAH CAM  SING Y N 3  
23N OAB NAO  DOUB Y N 4  
23N CAE CAG  DOUB N N 5  
23N CAK NAO  SING Y N 6  
23N CAK CAN  SING N N 7  
23N CAM CAJ  SING Y N 8  
23N CAM CAI  DOUB N N 9  
23N NAO OAC  SING N N 10 
23N CAJ CAN  SING N N 11 
23N CAG CAI  SING Y N 12 
23N CAN CAL  SING N N 13 
23N CAL OAD  DOUB N N 14 
23N CAL OAA  SING N N 15 
23N CAH HAH  SING N N 16 
23N CAF HAF  SING N N 17 
23N CAE HAE  SING N N 18 
23N CAG HAG  SING N N 19 
23N CAI HAI  SING N N 20 
23N CAJ HAJ1 SING N N 21 
23N CAJ HAJ2 SING N N 22 
23N CAN HAN  SING N N 23 
23N OAA HOAA SING N N 24 
23N CAK HAK1 SING N N 25 
23N CAK HAK2 SING N N 26 
# 
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 
23N SMILES           ACDLabs              10.04 [O-][N+](=O)CC(C(=O)O)Cc1ccccc1                                                                   
23N InChI            InChI                1.02b InChI=1/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1/f/h12H 
23N InChIKey         InChI                1.02b GCXOTBPCUQHSAO-GFOLWQNVDB                                                                         
23N SMILES_CANONICAL CACTVS               3.341 OC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O                                                               
23N SMILES           CACTVS               3.341 OC(=O)[CH](Cc1ccccc1)C[N+]([O-])=O                                                                
23N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@H](C[N+](=O)[O-])C(=O)O                                                             
23N SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C[N+](=O)[O-])C(=O)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 
23N "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-benzyl-3-nitropropanoic acid"          
23N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(nitromethyl)-3-phenyl-propanoic acid" 
# 
