data_BNN
# 
_chem_comp.id                                    BNN 
_chem_comp.name                                  ACETYL-P-AMIDINOPHENYLALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H15 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        249.266 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     BNN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
BNN N    N    N 0 1 N N N 16.962 -13.852 20.435 0.824  0.358  -1.852 N    BNN 1  
BNN CA   CA   C 0 1 N N S 16.186 -13.259 21.409 -0.535 -0.162 -2.012 CA   BNN 2  
BNN C    C    C 0 1 N N N 15.639 -14.356 22.229 -0.976 0.014  -3.442 C    BNN 3  
BNN O    O    O 0 1 N N N 15.148 -14.045 23.390 -1.756 -0.764 -3.935 O    BNN 4  
BNN O1   O1   O 0 1 N N N 18.746 -13.468 21.799 1.711  -1.614 -2.346 O1   BNN 5  
BNN CH   CH   C 0 1 N N N 19.179 -13.872 19.316 3.282  0.083  -1.878 CH   BNN 6  
BNN C11  C11  C 0 1 N N N 18.230 -13.776 20.534 1.883  -0.452 -2.043 C11  BNN 7  
BNN N16  N16  N 0 1 N N N 10.561 -10.668 24.670 -0.288 -1.126 5.121  N16  BNN 8  
BNN N17  N17  N 0 1 N N N 9.943  -12.705 24.387 1.041  0.764  4.905  N17  BNN 9  
BNN C1   C1   C 0 1 Y N N 13.930 -12.227 21.611 -1.044 0.424  0.342  C1   BNN 10 
BNN C2   C2   C 0 1 Y N N 13.018 -13.364 21.864 -0.150 1.318  0.903  C2   BNN 11 
BNN C3   C3   C 0 1 Y N N 11.991 -13.155 22.692 0.257  1.161  2.212  C3   BNN 12 
BNN C4   C4   C 0 1 Y N N 11.821 -11.933 23.278 -0.234 0.098  2.970  C4   BNN 13 
BNN C5   C5   C 0 1 Y N N 12.700 -10.836 23.011 -1.135 -0.799 2.399  C5   BNN 14 
BNN C6   C6   C 0 1 Y N N 13.723 -10.976 22.164 -1.539 -0.628 1.090  C6   BNN 15 
BNN C7   C7   C 0 1 N N N 14.965 -12.479 20.742 -1.485 0.601  -1.087 C7   BNN 16 
BNN C15  C15  C 0 1 N N N 10.737 -11.758 24.147 0.199  -0.075 4.375  C15  BNN 17 
BNN OXT  OXT  O 0 1 N Y N 15.553 -15.539 21.710 -0.501 1.038  -4.169 OXT  BNN 18 
BNN H    H    H 0 1 N N N 16.592 -14.354 19.628 0.963  1.287  -1.610 H    BNN 19 
BNN HA   HA   H 0 1 N N N 16.790 -12.537 22.007 -0.550 -1.221 -1.755 HA   BNN 20 
BNN HH11 1HH1 H 0 0 N N N 20.288 -13.805 19.402 4.001  -0.713 -2.071 HH11 BNN 21 
BNN HH12 2HH1 H 0 0 N N N 18.942 -14.822 18.783 3.445  0.897  -2.584 HH12 BNN 22 
BNN HH13 3HH1 H 0 0 N N N 18.855 -13.099 18.579 3.413  0.452  -0.861 HH13 BNN 23 
BNN H161 1H16 H 0 0 N N N 11.204 -9.900  24.475 -0.003 -1.240 6.041  H161 BNN 24 
BNN H162 2H16 H 0 0 N N N 10.510 -10.798 25.680 -0.915 -1.751 4.726  H162 BNN 25 
BNN H17  H17  H 0 1 N N N 8.956  -12.531 24.192 1.325  0.650  5.826  H17  BNN 26 
BNN H2   H2   H 0 1 N Y N 13.104 -14.375 21.432 0.229  2.140  0.315  H2   BNN 27 
BNN H3   H3   H 0 1 N N N 11.290 -13.983 22.889 0.955  1.860  2.649  H3   BNN 28 
BNN H5   H5   H 0 1 N N N 12.584 -9.842  23.476 -1.519 -1.624 2.980  H5   BNN 29 
BNN H6   H6   H 0 1 N N N 14.361 -10.106 21.933 -2.238 -1.323 0.647  H6   BNN 30 
BNN H71  1H7  H 0 1 N N N 15.315 -11.535 20.263 -1.469 1.660  -1.344 H71  BNN 31 
BNN H72  2H7  H 0 1 N N N 14.597 -13.020 19.839 -2.497 0.213  -1.206 H72  BNN 32 
BNN HXT  HXT  H 0 1 N Y N 15.200 -16.245 22.238 -0.784 1.152  -5.087 HXT  BNN 33 
# 
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 
BNN N   CA   SING N N 1  
BNN N   C11  SING N N 2  
BNN N   H    SING N N 3  
BNN CA  C    SING N N 4  
BNN CA  C7   SING N N 5  
BNN CA  HA   SING N N 6  
BNN C   O    DOUB N N 7  
BNN C   OXT  SING N N 8  
BNN O1  C11  DOUB N N 9  
BNN CH  C11  SING N N 10 
BNN CH  HH11 SING N N 11 
BNN CH  HH12 SING N N 12 
BNN CH  HH13 SING N N 13 
BNN N16 C15  SING N N 14 
BNN N16 H161 SING N N 15 
BNN N16 H162 SING N N 16 
BNN N17 C15  DOUB N N 17 
BNN N17 H17  SING N N 18 
BNN C1  C2   DOUB Y N 19 
BNN C1  C6   SING Y N 20 
BNN C1  C7   SING N N 21 
BNN C2  C3   SING Y N 22 
BNN C2  H2   SING N N 23 
BNN C3  C4   DOUB Y N 24 
BNN C3  H3   SING N N 25 
BNN C4  C5   SING Y N 26 
BNN C4  C15  SING N N 27 
BNN C5  C6   DOUB Y N 28 
BNN C5  H5   SING N N 29 
BNN C6  H6   SING N N 30 
BNN C7  H71  SING N N 31 
BNN C7  H72  SING N N 32 
BNN OXT HXT  SING N N 33 
# 
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 
BNN SMILES           ACDLabs              10.04 "O=C(O)C(NC(=O)C)Cc1ccc(cc1)C(=[N@H])N"                                                                                                                 
BNN InChI            InChI                1.02b "InChI=1/C12H15N3O3/c1-7(16)15-10(12(17)18)6-8-2-4-9(5-3-8)11(13)14/h2-5,10H,6H2,1H3,(H3,13,14)(H,15,16)(H,17,18)/t10-/m0/s1/f/h13,15,17H,14H2/b13-11-" 
BNN InChIKey         InChI                1.02b OKWDELZOYQDSQL-ZDZCQGTDDK                                                                                                                               
BNN SMILES_CANONICAL CACTVS               3.341 "CC(=O)N[C@@H](Cc1ccc(cc1)C(N)=N)C(O)=O"                                                                                                                
BNN SMILES           CACTVS               3.341 "CC(=O)N[CH](Cc1ccc(cc1)C(N)=N)C(O)=O"                                                                                                                  
BNN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](Cc1ccc(cc1)C(=N)N)C(=O)O"                                                                                                                
BNN SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(Cc1ccc(cc1)C(=N)N)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 
BNN "SYSTEMATIC NAME" ACDLabs              10.04 N-acetyl-4-carbamimidoyl-L-phenylalanine                   
BNN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoic acid" 
# 
