data_NZ2
# 
_chem_comp.id                                    NZ2 
_chem_comp.name                                  "N-(methylsulfonyl)-N-phenyl-L-alanine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-05 
_chem_comp.pdbx_modified_date                    2014-05-16 
_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                        243.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NZ2 
_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        4KZB 
_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 
NZ2 C01 C01 C 0 1 N N N 78.670 7.847 26.924 0.588  -1.574 1.997  C01 NZ2 1  
NZ2 C02 C02 C 0 1 N N S 78.390 6.686 27.831 1.111  -1.097 0.641  C02 NZ2 2  
NZ2 C03 C03 C 0 1 N N N 78.599 5.331 27.215 0.835  -2.148 -0.403 C03 NZ2 3  
NZ2 O04 O04 O 0 1 N N N 77.964 4.313 27.623 1.702  -3.157 -0.584 O04 NZ2 4  
NZ2 O05 O05 O 0 1 N N N 79.429 5.178 26.272 -0.166 -2.083 -1.076 O05 NZ2 5  
NZ2 N06 N06 N 0 1 N N N 79.106 6.815 29.072 0.438  0.150  0.269  N06 NZ2 6  
NZ2 C07 C07 C 0 1 Y N N 80.546 6.776 29.088 -0.952 0.177  0.126  C07 NZ2 7  
NZ2 C08 C08 C 0 1 Y N N 81.210 5.559 29.124 -1.769 0.010  1.236  C08 NZ2 8  
NZ2 C09 C09 C 0 1 Y N N 82.601 5.521 29.122 -3.142 0.038  1.091  C09 NZ2 9  
NZ2 C10 C10 C 0 1 Y N N 83.325 6.702 29.117 -3.704 0.231  -0.157 C10 NZ2 10 
NZ2 C11 C11 C 0 1 Y N N 82.672 7.922 29.090 -2.892 0.398  -1.265 C11 NZ2 11 
NZ2 C12 C12 C 0 1 Y N N 81.280 7.957 29.083 -1.519 0.376  -1.127 C12 NZ2 12 
NZ2 S13 S13 S 0 1 N N N 78.314 6.693 30.474 1.323  1.526  0.018  S13 NZ2 13 
NZ2 C14 C14 C 0 1 N N N 78.270 5.020 31.050 1.877  1.401  -1.705 C14 NZ2 14 
NZ2 O15 O15 O 0 1 N N N 76.966 7.178 30.278 0.381  2.580  0.163  O15 NZ2 15 
NZ2 O16 O16 O 0 1 N N N 79.020 7.530 31.426 2.425  1.401  0.906  O16 NZ2 16 
NZ2 H1  H1  H 0 1 N N N 78.489 8.788 27.465 0.720  -0.784 2.736  H1  NZ2 17 
NZ2 H2  H2  H 0 1 N N N 79.719 7.810 26.594 -0.471 -1.819 1.912  H2  NZ2 18 
NZ2 H3  H3  H 0 1 N N N 78.008 7.795 26.047 1.142  -2.460 2.309  H3  NZ2 19 
NZ2 H4  H4  H 0 1 N N N 77.319 6.745 28.076 2.185  -0.923 0.707  H4  NZ2 20 
NZ2 H5  H5  H 0 1 N N N 78.231 3.551 27.123 1.482  -3.807 -1.265 H5  NZ2 21 
NZ2 H6  H6  H 0 1 N N N 80.646 4.638 29.154 -1.332 -0.142 2.212  H6  NZ2 22 
NZ2 H7  H7  H 0 1 N N N 83.116 4.572 29.124 -3.779 -0.092 1.954  H7  NZ2 23 
NZ2 H8  H8  H 0 1 N N N 84.404 6.671 29.134 -4.778 0.252  -0.268 H8  NZ2 24 
NZ2 H9  H9  H 0 1 N N N 83.239 8.841 29.074 -3.334 0.549  -2.239 H9  NZ2 25 
NZ2 H10 H10 H 0 1 N N N 80.767 8.907 29.074 -0.886 0.511  -1.991 H10 NZ2 26 
NZ2 H11 H11 H 0 1 N N N 77.725 4.974 32.004 1.019  1.498  -2.371 H11 NZ2 27 
NZ2 H12 H12 H 0 1 N N N 77.761 4.390 30.306 2.593  2.195  -1.916 H12 NZ2 28 
NZ2 H13 H13 H 0 1 N N N 79.297 4.656 31.197 2.351  0.432  -1.864 H13 NZ2 29 
# 
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 
NZ2 O05 C03 DOUB N N 1  
NZ2 C01 C02 SING N N 2  
NZ2 C03 O04 SING N N 3  
NZ2 C03 C02 SING N N 4  
NZ2 C02 N06 SING N N 5  
NZ2 N06 C07 SING N N 6  
NZ2 N06 S13 SING N N 7  
NZ2 C12 C07 DOUB Y N 8  
NZ2 C12 C11 SING Y N 9  
NZ2 C07 C08 SING Y N 10 
NZ2 C11 C10 DOUB Y N 11 
NZ2 C10 C09 SING Y N 12 
NZ2 C09 C08 DOUB Y N 13 
NZ2 O15 S13 DOUB N N 14 
NZ2 S13 C14 SING N N 15 
NZ2 S13 O16 DOUB N N 16 
NZ2 C01 H1  SING N N 17 
NZ2 C01 H2  SING N N 18 
NZ2 C01 H3  SING N N 19 
NZ2 C02 H4  SING N N 20 
NZ2 O04 H5  SING N N 21 
NZ2 C08 H6  SING N N 22 
NZ2 C09 H7  SING N N 23 
NZ2 C10 H8  SING N N 24 
NZ2 C11 H9  SING N N 25 
NZ2 C12 H10 SING N N 26 
NZ2 C14 H11 SING N N 27 
NZ2 C14 H12 SING N N 28 
NZ2 C14 H13 SING N N 29 
# 
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 
NZ2 SMILES           ACDLabs              12.01 "O=S(=O)(N(c1ccccc1)C(C(=O)O)C)C"                                                               
NZ2 InChI            InChI                1.03  "InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m0/s1" 
NZ2 InChIKey         InChI                1.03  RIWCJTAAIOCFTR-QMMMGPOBSA-N                                                                     
NZ2 SMILES_CANONICAL CACTVS               3.370 "C[C@H](N(c1ccccc1)[S](C)(=O)=O)C(O)=O"                                                         
NZ2 SMILES           CACTVS               3.370 "C[CH](N(c1ccccc1)[S](C)(=O)=O)C(O)=O"                                                          
NZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)O)N(c1ccccc1)S(=O)(=O)C"                                                          
NZ2 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(=O)O)N(c1ccccc1)S(=O)(=O)C"                                                               
# 
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 
NZ2 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(methylsulfonyl)-N-phenyl-L-alanine"              
NZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[methylsulfonyl(phenyl)amino]propanoic 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 
NZ2 "Create component" 2013-06-05 RCSB 
NZ2 "Initial release"  2014-05-21 RCSB 
# 
