data_9NF
# 
_chem_comp.id                                    9NF 
_chem_comp.name                                  DANSYL-L-PHENYLALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C21 H22 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-28 
_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                        398.475 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     9NF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2XW0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9NF N    N    N 0 1 N N N 7.308  2.061  -17.332 1.333  0.316  -0.841 N    9NF 1  
9NF CA   CA   C 0 1 N N S 7.412  3.383  -18.010 1.698  1.294  0.186  CA   9NF 2  
9NF C    C    C 0 1 N N N 6.655  3.439  -19.361 0.674  2.399  0.214  C    9NF 3  
9NF CB   CB   C 0 1 N N N 8.936  3.676  -18.188 3.074  1.882  -0.134 CB   9NF 4  
9NF CG   CG   C 0 1 Y N N 9.397  4.946  -18.903 4.117  0.798  -0.041 CG   9NF 5  
9NF CD1  CD1  C 0 1 Y N N 9.256  5.053  -20.320 4.434  0.046  -1.157 CD1  9NF 6  
9NF CD2  CD2  C 0 1 Y N N 9.989  6.064  -18.188 4.760  0.559  1.159  CD2  9NF 7  
9NF CE1  CE1  C 0 1 Y N N 9.669  6.213  -21.014 5.391  -0.948 -1.071 CE1  9NF 8  
9NF CE2  CE2  C 0 1 Y N N 10.406 7.232  -18.902 5.717  -0.435 1.245  CE2  9NF 9  
9NF CZ   CZ   C 0 1 Y N N 10.243 7.303  -20.306 6.031  -1.190 0.130  CZ   9NF 10 
9NF O    O    O 0 1 N N N ?      ?      ?       -0.264 2.373  -0.547 O    9NF 11 
9NF OXT  OXT  O 0 1 N Y N ?      ?      ?       0.804  3.414  1.083  OXT  9NF 12 
9NF S1   S1   S 0 1 N N N 6.688  1.789  -15.819 0.890  -1.219 -0.404 S1   9NF 13 
9NF O2   O2   O 0 1 N N N 5.462  2.551  -15.688 0.629  -1.921 -1.611 O2   9NF 14 
9NF O3   O3   O 0 1 N N N 6.594  0.337  -15.669 1.843  -1.653 0.557  O3   9NF 15 
9NF N1   N1   N 0 1 N N N 12.506 1.980  -12.470 -5.381 0.051  0.464  N1   9NF 16 
9NF C1   C1   C 0 1 Y N N 7.968  2.347  -14.689 -0.650 -1.095 0.444  C1   9NF 17 
9NF C2   C2   C 0 1 Y N N 7.743  3.506  -13.968 -0.743 -1.462 1.751  C2   9NF 18 
9NF C3   C3   C 0 1 Y N N 8.733  3.998  -13.068 -1.952 -1.371 2.437  C3   9NF 19 
9NF C4   C4   C 0 1 Y N N 9.953  3.325  -12.889 -3.075 -0.913 1.819  C4   9NF 20 
9NF C5   C5   C 0 1 Y N N 10.265 2.091  -13.619 -3.018 -0.526 0.471  C5   9NF 21 
9NF C6   C6   C 0 1 Y N N 9.236  1.553  -14.562 -1.787 -0.612 -0.226 C6   9NF 22 
9NF C7   C7   C 0 1 Y N N 9.558  0.309  -15.293 -1.727 -0.219 -1.574 C7   9NF 23 
9NF C8   C8   C 0 1 Y N N 10.799 -0.372 -15.114 -2.844 0.245  -2.197 C8   9NF 24 
9NF C9   C9   C 0 1 Y N N 11.802 0.164  -14.185 -4.057 0.340  -1.522 C9   9NF 25 
9NF C10  C10  C 0 1 Y N N 11.560 1.391  -13.421 -4.162 -0.047 -0.203 C10  9NF 26 
9NF C11  C11  C 0 1 N N N 12.789 1.054  -11.323 -5.865 1.438  0.475  C11  9NF 27 
9NF C12  C12  C 0 1 N N N 13.829 2.297  -13.036 -6.379 -0.850 -0.129 C12  9NF 28 
9NF H    H    H 0 1 N N N 6.728  1.517  -17.938 1.348  0.568  -1.778 H    9NF 29 
9NF HA   HA   H 0 1 N N N 6.927  4.154  -17.394 1.730  0.804  1.159  HA   9NF 30 
9NF HB1C HB1C H 0 0 N N N 9.356  3.730  -17.173 3.067  2.293  -1.143 HB1C 9NF 31 
9NF HB2C HB2C H 0 0 N N N 9.277  2.868  -18.852 3.307  2.672  0.579  HB2C 9NF 32 
9NF HD1  HD1  H 0 1 N N N 8.825  4.231  -20.872 3.934  0.235  -2.095 HD1  9NF 33 
9NF HD2  HD2  H 0 1 N N N 10.114 6.013  -17.117 4.516  1.150  2.030  HD2  9NF 34 
9NF HE1  HE1  H 0 1 N N N 9.548  6.271  -22.086 5.638  -1.536 -1.943 HE1  9NF 35 
9NF HE2  HE2  H 0 1 N N N 10.846 8.061  -18.368 6.220  -0.621 2.182  HE2  9NF 36 
9NF HZ   HZ   H 0 1 N N N 10.556 8.188  -20.841 6.778  -1.967 0.197  HZ   9NF 37 
9NF H111 H111 H 0 0 N N N 12.858 0.021  -11.694 -5.998 1.785  -0.549 H111 9NF 38 
9NF H112 H112 H 0 0 N N N 13.740 1.338  -10.849 -6.818 1.486  1.002  H112 9NF 39 
9NF H113 H113 H 0 0 N N N 11.976 1.125  -10.586 -5.138 2.072  0.982  H113 9NF 40 
9NF H121 H121 H 0 0 N N N 13.751 2.376  -14.130 -6.025 -1.878 -0.061 H121 9NF 41 
9NF H122 H122 H 0 0 N N N 14.184 3.253  -12.624 -7.321 -0.753 0.410  H122 9NF 42 
9NF H123 H123 H 0 0 N N N 14.540 1.499  -12.776 -6.531 -0.586 -1.175 H123 9NF 43 
9NF H2   H2   H 0 1 N N N 6.812  4.041  -14.088 0.134  -1.828 2.265  H2   9NF 44 
9NF H3   H3   H 0 1 N N N 8.542  4.905  -12.514 -1.999 -1.668 3.474  H3   9NF 45 
9NF H4   H4   H 0 1 N N N 10.679 3.726  -12.197 -4.006 -0.849 2.362  H4   9NF 46 
9NF H7   H7   H 0 1 N N N 8.833  -0.096 -15.983 -0.794 -0.285 -2.115 H7   9NF 47 
9NF H8   H8   H 0 1 N N N 11.000 -1.281 -15.661 -2.788 0.546  -3.233 H8   9NF 48 
9NF H9   H9   H 0 1 N N N 12.739 -0.358 -14.062 -4.929 0.712  -2.040 H9   9NF 49 
9NF HXT  HXT  H 0 1 N Y N ?      ?      ?       0.122  4.099  1.064  HXT  9NF 50 
# 
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 
9NF N   CA   SING N N 1  
9NF N   S1   SING N N 2  
9NF CA  C    SING N N 3  
9NF OXT C    SING N N 4  
9NF O   C    DOUB N N 5  
9NF CA  CB   SING N N 6  
9NF CB  CG   SING N N 7  
9NF CG  CD1  SING Y N 8  
9NF CG  CD2  DOUB Y N 9  
9NF CD1 CE1  DOUB Y N 10 
9NF CD2 CE2  SING Y N 11 
9NF CE1 CZ   SING Y N 12 
9NF CE2 CZ   DOUB Y N 13 
9NF S1  O2   DOUB N N 14 
9NF S1  O3   DOUB N N 15 
9NF S1  C1   SING N N 16 
9NF N1  C10  SING N N 17 
9NF N1  C11  SING N N 18 
9NF N1  C12  SING N N 19 
9NF C1  C2   SING Y N 20 
9NF C1  C6   DOUB Y N 21 
9NF C2  C3   DOUB Y N 22 
9NF C3  C4   SING Y N 23 
9NF C4  C5   DOUB Y N 24 
9NF C5  C6   SING Y N 25 
9NF C5  C10  SING Y N 26 
9NF C6  C7   SING Y N 27 
9NF C7  C8   DOUB Y N 28 
9NF C8  C9   SING Y N 29 
9NF C9  C10  DOUB Y N 30 
9NF N   H    SING N N 31 
9NF CA  HA   SING N N 32 
9NF CB  HB1C SING N N 33 
9NF CB  HB2C SING N N 34 
9NF CD1 HD1  SING N N 35 
9NF CD2 HD2  SING N N 36 
9NF CE1 HE1  SING N N 37 
9NF CE2 HE2  SING N N 38 
9NF CZ  HZ   SING N N 39 
9NF C11 H111 SING N N 40 
9NF C11 H112 SING N N 41 
9NF C11 H113 SING N N 42 
9NF C12 H121 SING N N 43 
9NF C12 H122 SING N N 44 
9NF C12 H123 SING N N 45 
9NF C2  H2   SING N N 46 
9NF C3  H3   SING N N 47 
9NF C4  H4   SING N N 48 
9NF C7  H7   SING N N 49 
9NF C8  H8   SING N N 50 
9NF C9  H9   SING N N 51 
9NF OXT HXT  SING N N 52 
# 
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 
9NF SMILES           ACDLabs              10.04 "O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc3ccccc3"                                                                                                        
9NF SMILES_CANONICAL CACTVS               3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccccc3)C(O)=O"                                                                                                 
9NF SMILES           CACTVS               3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](Cc3ccccc3)C(O)=O"                                                                                                   
9NF SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O"                                                                                                   
9NF SMILES           "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)NC(Cc3ccccc3)C(=O)O"                                                                                                        
9NF InChI            InChI                1.03  "InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1" 
9NF InChIKey         InChI                1.03  GPIOGTIFRDHWSB-SFHVURJKSA-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 
9NF "SYSTEMATIC NAME" ACDLabs              10.04 "N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-phenylalanine"                 
9NF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-3-phenyl-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 
9NF "Create component"     2010-10-28 EBI  
9NF "Modify aromatic_flag" 2011-06-04 RCSB 
9NF "Modify descriptor"    2011-06-04 RCSB 
# 
