data_9NR
# 
_chem_comp.id                                    9NR 
_chem_comp.name                                  DANSYL-L-ARGININE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C18 H25 N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_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                        407.487 
_chem_comp.one_letter_code                       R 
_chem_comp.three_letter_code                     9NR 
_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        2XVW 
_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 
9NR N    N    N 0 1 N N N 27.296 8.236  32.668 0.966  0.239  0.490  N    9NR 1  
9NR CA   CA   C 0 1 N N S 25.855 7.900  32.513 1.359  -0.644 -0.612 CA   9NR 2  
9NR C    C    C 0 1 N N N 25.152 8.209  33.829 0.327  -1.730 -0.777 C    9NR 3  
9NR O    O    O 0 1 N N N 25.815 8.391  34.838 -0.637 -1.763 -0.050 O    9NR 4  
9NR CB   CB   C 0 1 N N N 25.542 6.418  32.054 2.718  -1.274 -0.300 CB   9NR 5  
9NR CG   CG   C 0 1 N N N 25.502 5.279  33.097 3.788  -0.181 -0.255 CG   9NR 6  
9NR CD   CD   C 0 1 N N N 26.355 4.106  32.623 5.147  -0.812 0.056  CD   9NR 7  
9NR NE   NE   N 0 1 N N N 27.240 3.606  33.670 6.172  0.234  0.099  NE   9NR 8  
9NR CZ   CZ   C 0 1 N N N 28.108 2.608  33.515 7.480  -0.095 0.364  CZ   9NR 9  
9NR NH1  NH1  N 0 1 N N N 28.228 1.993  32.341 8.392  0.835  0.402  NH1  9NR 10 
9NR NH2  NH2  N 0 1 N N N 28.863 2.234  34.537 7.826  -1.407 0.588  NH2  9NR 11 
9NR OXT  OXT  O 0 1 N Y N 23.857 8.266  33.743 0.480  -2.660 -1.733 OXT  9NR 12 
9NR S1   S1   S 0 1 N N N 28.606 7.441  32.104 0.190  1.666  0.170  S1   9NR 13 
9NR O2   O2   O 0 1 N N N 29.563 7.528  33.155 0.923  2.298  -0.871 O2   9NR 14 
9NR O3   O3   O 0 1 N N N 28.241 6.116  31.734 -0.058 2.279  1.428  O3   9NR 15 
9NR N1   N1   N 0 1 N N N 31.451 12.198 28.242 -5.819 -0.692 -0.018 N1   9NR 16 
9NR C1   C1   C 0 1 Y N N 29.247 8.300  30.641 -1.387 1.263  -0.506 C1   9NR 17 
9NR C2   C2   C 0 1 Y N N 29.146 7.629  29.408 -1.682 1.588  -1.795 C2   9NR 18 
9NR C3   C3   C 0 1 Y N N 29.633 8.241  28.208 -2.923 1.277  -2.346 C3   9NR 19 
9NR C4   C4   C 0 1 Y N N 30.211 9.495  28.238 -3.876 0.639  -1.611 C4   9NR 20 
9NR C5   C5   C 0 1 Y N N 30.350 10.247 29.471 -3.608 0.289  -0.279 C5   9NR 21 
9NR C6   C6   C 0 1 Y N N 29.863 9.648  30.735 -2.344 0.599  0.281  C6   9NR 22 
9NR C7   C7   C 0 1 Y N N 30.008 10.407 31.950 -2.071 0.243  1.613  C7   9NR 23 
9NR C8   C8   C 0 1 Y N N 30.594 11.671 31.952 -3.016 -0.400 2.352  C8   9NR 24 
9NR C9   C9   C 0 1 Y N N 31.069 12.262 30.748 -4.260 -0.715 1.811  C9   9NR 25 
9NR C10  C10  C 0 1 Y N N 30.968 11.591 29.508 -4.571 -0.372 0.513  C10  9NR 26 
9NR C11  C11  C 0 1 N N N 31.586 13.677 28.305 -6.050 -2.142 0.017  C11  9NR 27 
9NR C12  C12  C 0 1 N N N 32.773 11.678 27.753 -6.890 0.030  0.682  C12  9NR 28 
9NR H    H    H 0 1 N N N 27.430 8.229  33.659 1.160  -0.013 1.406  H    9NR 29 
9NR HXT  HXT  H 0 1 N Y N 23.491 8.474  34.595 -0.207 -3.337 -1.801 HXT  9NR 30 
9NR H111 H111 H 0 0 N N N 31.619 13.998 29.357 -6.010 -2.491 1.049  H111 9NR 31 
9NR H112 H112 H 0 0 N N N 32.514 13.982 27.799 -7.031 -2.364 -0.403 H112 9NR 32 
9NR H113 H113 H 0 0 N N N 30.725 14.145 27.806 -5.282 -2.647 -0.567 H113 9NR 33 
9NR H121 H121 H 0 0 N N N 32.736 11.551 26.661 -6.731 1.103  0.580  H121 9NR 34 
9NR H122 H122 H 0 0 N N N 33.567 12.394 28.012 -7.853 -0.238 0.247  H122 9NR 35 
9NR H123 H123 H 0 0 N N N 32.984 10.708 28.228 -6.880 -0.241 1.738  H123 9NR 36 
9NR H2   H2   H 0 1 N N N 28.699 6.647  29.366 -0.943 2.094  -2.398 H2   9NR 37 
9NR H3   H3   H 0 1 N N N 29.547 7.715  27.268 -3.132 1.545  -3.371 H3   9NR 38 
9NR H4   H4   H 0 1 N N N 30.570 9.929  27.316 -4.834 0.405  -2.051 H4   9NR 39 
9NR H7   H7   H 0 1 N N N 29.655 9.987  32.880 -1.112 0.479  2.050  H7   9NR 40 
9NR H8   H8   H 0 1 N N N 30.689 12.211 32.882 -2.798 -0.669 3.375  H8   9NR 41 
9NR H9   H9   H 0 1 N N N 31.516 13.244 30.782 -4.992 -1.226 2.419  H9   9NR 42 
9NR HA   HA   H 0 1 N N N 25.478 8.519  31.686 1.429  -0.066 -1.533 HA   9NR 43 
9NR HB1C HB1C H 0 0 N N N 24.543 6.446  31.594 2.672  -1.778 0.665  HB1C 9NR 44 
9NR HB2C HB2C H 0 0 N N N 26.400 6.157  31.417 2.969  -1.997 -1.076 HB2C 9NR 45 
9NR HG1C HG1C H 0 0 N N N 25.895 5.650  34.055 3.834  0.322  -1.221 HG1C 9NR 46 
9NR HG2C HG2C H 0 0 N N N 24.463 4.942  33.224 3.537  0.542  0.520  HG2C 9NR 47 
9NR HD1C HD1C H 0 0 N N N 25.686 3.290  32.312 5.101  -1.315 1.021  HD1C 9NR 48 
9NR HD2C HD2C H 0 0 N N N 26.982 4.458  31.790 5.398  -1.535 -0.720 HD2C 9NR 49 
9NR HH11 HH11 H 0 0 N N N 28.918 1.271  32.389 9.315  0.602  0.589  HH11 9NR 50 
9NR HH21 HH21 H 0 0 N N N 28.663 2.788  35.346 7.148  -2.099 0.560  HH21 9NR 51 
9NR HH22 HH22 H 0 0 N N N 29.540 1.499  34.505 8.749  -1.640 0.775  HH22 9NR 52 
9NR HE   HE   H 0 1 N N N 27.191 4.044  34.568 5.928  1.160  -0.059 HE   9NR 53 
# 
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 
9NR S1  O2   DOUB N N 1  
9NR S1  O3   DOUB N N 2  
9NR S1  C1   SING N N 3  
9NR S1  N    SING N N 4  
9NR OXT C    SING N N 5  
9NR N1  C10  SING N N 6  
9NR N1  C11  SING N N 7  
9NR N1  C12  SING N N 8  
9NR C1  C2   SING Y N 9  
9NR C1  C6   DOUB Y N 10 
9NR C2  C3   DOUB Y N 11 
9NR C3  C4   SING Y N 12 
9NR C4  C5   DOUB Y N 13 
9NR C5  C6   SING Y N 14 
9NR C5  C10  SING Y N 15 
9NR C6  C7   SING Y N 16 
9NR C7  C8   DOUB Y N 17 
9NR C8  C9   SING Y N 18 
9NR C9  C10  DOUB Y N 19 
9NR N   CA   SING N N 20 
9NR CA  C    SING N N 21 
9NR CA  CB   SING N N 22 
9NR C   O    DOUB N N 23 
9NR CB  CG   SING N N 24 
9NR CG  CD   SING N N 25 
9NR CD  NE   SING N N 26 
9NR NE  CZ   SING N N 27 
9NR CZ  NH1  DOUB N N 28 
9NR CZ  NH2  SING N N 29 
9NR N   H    SING N N 30 
9NR OXT HXT  SING N N 31 
9NR C11 H111 SING N N 32 
9NR C11 H112 SING N N 33 
9NR C11 H113 SING N N 34 
9NR C12 H121 SING N N 35 
9NR C12 H122 SING N N 36 
9NR C12 H123 SING N N 37 
9NR C2  H2   SING N N 38 
9NR C3  H3   SING N N 39 
9NR C4  H4   SING N N 40 
9NR C7  H7   SING N N 41 
9NR C8  H8   SING N N 42 
9NR C9  H9   SING N N 43 
9NR CA  HA   SING N N 44 
9NR CB  HB1C SING N N 45 
9NR CB  HB2C SING N N 46 
9NR CG  HG1C SING N N 47 
9NR CG  HG2C SING N N 48 
9NR CD  HD1C SING N N 49 
9NR CD  HD2C SING N N 50 
9NR NH1 HH11 SING N N 51 
9NR NH2 HH21 SING N N 52 
9NR NH2 HH22 SING N N 53 
9NR NE  HE   SING N N 54 
# 
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 
9NR SMILES           ACDLabs              10.04 "O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCNC(=[N@H])N"                                                                                                                         
9NR SMILES_CANONICAL CACTVS               3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCCNC(N)=N)C(O)=O"                                                                                                                      
9NR SMILES           CACTVS               3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCCNC(N)=N)C(O)=O"                                                                                                                        
9NR SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)O"                                                                                                                        
9NR SMILES           "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=N)N)C(=O)O"                                                                                                                             
9NR InChI            InChI                1.03  "InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21)/t14-/m0/s1" 
9NR InChIKey         InChI                1.03  HRBPBWKDJGGGCX-AWEZNQCLSA-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 
9NR "SYSTEMATIC NAME" ACDLabs              10.04 "N~2~-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-arginine"                           
9NR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-5-carbamimidamido-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]pentanoic 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 
9NR "Create component"     2010-10-28 EBI  
9NR "Modify aromatic_flag" 2011-06-04 RCSB 
9NR "Modify descriptor"    2011-06-04 RCSB 
# 
