data_S2D
# 
_chem_comp.id                                    S2D 
_chem_comp.name                                  N-BENZOYL-D-ALANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-23 
_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                        193.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S2D 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
S2D O2   O2   O 0 1 N N N 12.469 34.822 59.859 -1.760 -2.487 1.669  O2   S2D 1  
S2D C4   C4   C 0 1 N N N 12.412 33.814 60.555 -1.357 -1.804 0.730  C4   S2D 2  
S2D C27  C27  C 0 1 Y N N 12.705 32.503 59.789 -2.004 -1.944 -0.599 C27  S2D 3  
S2D C32  C32  C 0 1 Y N N 12.526 32.431 58.371 -2.624 -3.135 -0.916 C32  S2D 4  
S2D C31  C31  C 0 1 Y N N 12.785 31.255 57.637 -3.233 -3.267 -2.164 C31  S2D 5  
S2D C30  C30  C 0 1 Y N N 13.259 30.116 58.320 -3.208 -2.204 -3.068 C30  S2D 6  
S2D C29  C29  C 0 1 Y N N 13.472 30.174 59.710 -2.574 -1.010 -2.723 C29  S2D 7  
S2D C28  C28  C 0 1 Y N N 13.200 31.351 60.446 -1.966 -0.879 -1.475 C28  S2D 8  
S2D N1   N1   N 0 1 N N N 12.201 33.799 61.945 -0.322 -0.910 0.769  N1   S2D 9  
S2D C2   C2   C 0 1 N N R 11.251 34.317 63.010 0.442  -0.677 2.014  C2   S2D 10 
S2D C3   C3   C 0 1 N N N 10.410 33.303 63.878 -0.196 0.466  2.785  C3   S2D 11 
S2D C1   C1   C 0 1 N N N 10.478 35.584 62.713 1.863  -0.360 1.620  C1   S2D 12 
S2D O1   O1   O 0 1 N N N 9.398  35.688 62.038 2.217  0.236  0.613  O1   S2D 13 
S2D OXT  OXT  O 0 1 N N N 11.257 36.667 63.326 2.730  -0.815 2.562  OXT  S2D 14 
S2D H1   H1   H 0 1 N N N 12.980 33.237 62.288 0.013  -0.422 -0.036 H1   S2D 15 
S2D H32  H32  H 0 1 N N N 12.174 33.319 57.820 -2.650 -3.970 -0.220 H32  S2D 16 
S2D H28  H28  H 0 1 N N N 13.374 31.370 61.535 -1.475 0.056  -1.217 H28  S2D 17 
S2D H31  H31  H 0 1 N N N 12.620 31.227 56.547 -3.725 -4.197 -2.433 H31  S2D 18 
S2D H30  H30  H 0 1 N N N 13.462 29.183 57.769 -3.682 -2.307 -4.039 H30  S2D 19 
S2D H29  H29  H 0 1 N N N 13.859 29.282 60.231 -2.555 -0.183 -3.426 H29  S2D 20 
S2D H2   H2   H 0 1 N N N 12.079 34.608 63.698 0.433  -1.605 2.595  H2   S2D 21 
S2D H3C1 1H3C H 0 0 N N N 11.112 32.579 64.354 -1.098 0.828  2.281  H3C1 S2D 22 
S2D H3C2 2H3C H 0 0 N N N 9.838  32.639 63.189 -0.476 0.148  3.795  H3C2 S2D 23 
S2D H3C3 3H3C H 0 0 N N N 9.712  33.683 64.660 0.491  1.315  2.881  H3C3 S2D 24 
S2D HOT  HOT  H 0 1 N N N 10.772 37.462 63.140 3.661  -0.607 2.332  HOT  S2D 25 
# 
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 
S2D O2  C4   DOUB N N 1  
S2D C4  C27  SING N N 2  
S2D C4  N1   SING N N 3  
S2D C27 C32  SING Y N 4  
S2D C27 C28  DOUB Y N 5  
S2D C32 C31  DOUB Y N 6  
S2D C32 H32  SING N N 7  
S2D C31 C30  SING Y N 8  
S2D C31 H31  SING N N 9  
S2D C30 C29  DOUB Y N 10 
S2D C30 H30  SING N N 11 
S2D C29 C28  SING Y N 12 
S2D C29 H29  SING N N 13 
S2D C28 H28  SING N N 14 
S2D N1  C2   SING N N 15 
S2D N1  H1   SING N N 16 
S2D C2  C3   SING N N 17 
S2D C2  C1   SING N N 18 
S2D C2  H2   SING N N 19 
S2D C3  H3C1 SING N N 20 
S2D C3  H3C2 SING N N 21 
S2D C3  H3C3 SING N N 22 
S2D C1  O1   DOUB N N 23 
S2D C1  OXT  SING N N 24 
S2D OXT HOT  SING N N 25 
# 
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 
S2D SMILES           ACDLabs              10.04 O=C(NC(C(=O)O)C)c1ccccc1                                                                               
S2D InChI            InChI                1.02b InChI=1/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1/f/h11,13H 
S2D InChIKey         InChI                1.02b UAQVHNZEONHPQG-AVGFHPNDDX                                                                              
S2D SMILES_CANONICAL CACTVS               3.341 C[C@@H](NC(=O)c1ccccc1)C(O)=O                                                                          
S2D SMILES           CACTVS               3.341 C[CH](NC(=O)c1ccccc1)C(O)=O                                                                            
S2D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C(=O)O)NC(=O)c1ccccc1                                                                           
S2D SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)NC(=O)c1ccccc1                                                                               
# 
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 
S2D "SYSTEMATIC NAME" ACDLabs              10.04 N-(phenylcarbonyl)-D-alanine     
S2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-benzamidopropanoic acid" 
# 
