data_9NV
# 
_chem_comp.id                                    9NV 
_chem_comp.name                                  DANSYL-L-NORVALINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C17 H22 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               VAL 
_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                        350.433 
_chem_comp.one_letter_code                       V 
_chem_comp.three_letter_code                     9NV 
_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        2XW1 
_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 
9NV N    N    N 0 1 N N N 7.781  1.048  -17.250 2.077  -0.047 -0.766 N    9NV 1  
9NV CA   CA   C 0 1 N N S 7.554  2.077  -18.237 2.527  0.851  0.300  CA   9NV 2  
9NV C    C    C 0 1 N N N 7.200  1.570  -19.642 1.644  2.071  0.335  C    9NV 3  
9NV O    O    O 0 1 N N N ?      ?      ?       0.732  2.179  -0.450 O    9NV 4  
9NV CB   CB   C 0 1 N N N 8.811  2.915  -18.383 3.973  1.276  0.033  CB   9NV 5  
9NV CG   CG   C 0 1 N N N 8.692  4.419  -18.198 4.888  0.053  0.120  CG   9NV 6  
9NV CD   CD   C 0 1 N N N 10.063 5.057  -18.390 6.334  0.477  -0.147 CD   9NV 7  
9NV OXT  OXT  O 0 1 N Y N ?      ?      ?       1.870  3.038  1.238  OXT  9NV 8  
9NV S8   S8   S 0 1 N N N 7.085  1.068  -15.792 1.443  -1.529 -0.387 S8   9NV 9  
9NV O9   O9   O 0 1 N N N 5.914  1.909  -15.811 1.129  -2.159 -1.622 O9   9NV 10 
9NV O10  O10  O 0 1 N N N 6.888  -0.331 -15.517 2.312  -2.103 0.578  O10  9NV 11 
9NV C11  C11  C 0 1 Y N N 8.287  1.696  -14.659 -0.092 -1.246 0.431  C11  9NV 12 
9NV C12  C12  C 0 1 Y N N 7.937  2.818  -13.894 -0.259 -1.634 1.725  C12  9NV 13 
9NV C13  C13  C 0 1 Y N N 8.856  3.389  -12.944 -1.465 -1.418 2.388  C13  9NV 14 
9NV C14  C14  C 0 1 Y N N 10.129 2.835  -12.787 -2.511 -0.812 1.760  C14  9NV 15 
9NV C15  C15  C 0 1 Y N N 10.564 1.657  -13.544 -2.375 -0.398 0.427  C15  9NV 16 
9NV C16  C16  C 0 1 Y N N 9.626  1.057  -14.547 -1.147 -0.612 -0.247 C16  9NV 17 
9NV C17  C17  C 0 1 Y N N 10.070 -0.105 -15.279 -1.008 -0.193 -1.582 C17  9NV 18 
9NV C18  C18  C 0 1 Y N N 11.359 -0.668 -15.114 -2.047 0.419  -2.214 C18  9NV 19 
9NV C19  C19  C 0 1 Y N N 12.291 -0.086 -14.155 -3.256 0.640  -1.561 C19  9NV 20 
9NV C20  C20  C 0 1 Y N N 11.926 1.100  -13.354 -3.437 0.234  -0.257 C20  9NV 21 
9NV N21  N21  N 0 1 N N N 12.798 1.745  -12.371 -4.652 0.459  0.388  N21  9NV 22 
9NV C23  C23  C 0 1 N N N 14.022 2.325  -12.976 -4.922 1.897  0.514  C23  9NV 23 
9NV C22  C22  C 0 1 N N N 13.244 0.821  -11.309 -5.751 -0.225 -0.308 C22  9NV 24 
9NV H    H    H 0 1 N N N 7.471  0.199  -17.678 2.147  0.228  -1.694 H    9NV 25 
9NV HA   HA   H 0 1 N N N 6.688  2.640  -17.861 2.472  0.334  1.258  HA   9NV 26 
9NV HB1C HB1C H 0 0 N N N 9.520  2.558  -17.621 4.045  1.713  -0.963 HB1C 9NV 27 
9NV HB2C HB2C H 0 0 N N N 9.113  2.785  -19.433 4.279  2.012  0.776  HB2C 9NV 28 
9NV HG1C HG1C H 0 0 N N N 7.989  4.827  -18.939 4.816  -0.384 1.116  HG1C 9NV 29 
9NV HG2C HG2C H 0 0 N N N 8.320  4.639  -17.186 4.583  -0.684 -0.623 HG2C 9NV 30 
9NV HD1C HD1C H 0 0 N N N 10.249 5.211  -19.463 6.406  0.914  -1.143 HD1C 9NV 31 
9NV HD2C HD2C H 0 0 N N N 10.092 6.026  -17.870 6.639  1.214  0.596  HD2C 9NV 32 
9NV HD3C HD3C H 0 0 N N N 10.837 4.394  -17.975 6.986  -0.394 -0.084 HD3C 9NV 33 
9NV H12  H12  H 0 1 N N N 6.960  3.262  -14.020 0.555  -2.117 2.245  H12  9NV 34 
9NV H13  H13  H 0 1 N N N 8.562  4.244  -12.354 -1.572 -1.736 3.414  H13  9NV 35 
9NV H14  H14  H 0 1 N N N 10.814 3.289  -12.086 -3.441 -0.652 2.286  H14  9NV 36 
9NV H17  H17  H 0 1 N N N 9.391  -0.564 -15.982 -0.077 -0.356 -2.105 H17  9NV 37 
9NV H18  H18  H 0 1 N N N 11.652 -1.528 -15.698 -1.931 0.738  -3.239 H18  9NV 38 
9NV H19  H19  H 0 1 N N N 13.267 -0.531 -14.028 -4.064 1.127  -2.086 H19  9NV 39 
9NV H221 H221 H 0 0 N N N 13.355 -0.191 -11.726 -5.558 -1.297 -0.325 H221 9NV 40 
9NV H222 H222 H 0 0 N N N 14.211 1.161  -10.910 -6.687 -0.032 0.216  H222 9NV 41 
9NV H223 H223 H 0 0 N N N 12.498 0.805  -10.501 -5.823 0.149  -1.329 H223 9NV 42 
9NV H231 H231 H 0 0 N N N 13.866 2.469  -14.055 -4.964 2.347  -0.478 H231 9NV 43 
9NV H232 H232 H 0 0 N N N 14.239 3.295  -12.505 -5.876 2.045  1.020  H232 9NV 44 
9NV H233 H233 H 0 0 N N N 14.869 1.641  -12.816 -4.127 2.367  1.093  H233 9NV 45 
9NV HXT  HXT  H 0 1 N Y N ?      ?      ?       1.277  3.801  1.222  HXT  9NV 46 
# 
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 
9NV N   CA   SING N N 1  
9NV N   S8   SING N N 2  
9NV CA  CB   SING N N 3  
9NV CA  C    SING N N 4  
9NV OXT C    SING N N 5  
9NV O   C    DOUB N N 6  
9NV CB  CG   SING N N 7  
9NV CG  CD   SING N N 8  
9NV S8  O9   DOUB N N 9  
9NV S8  O10  DOUB N N 10 
9NV S8  C11  SING N N 11 
9NV C11 C12  SING Y N 12 
9NV C11 C16  DOUB Y N 13 
9NV C12 C13  DOUB Y N 14 
9NV C13 C14  SING Y N 15 
9NV C14 C15  DOUB Y N 16 
9NV C15 C16  SING Y N 17 
9NV C15 C20  SING Y N 18 
9NV C16 C17  SING Y N 19 
9NV C17 C18  DOUB Y N 20 
9NV C18 C19  SING Y N 21 
9NV C19 C20  DOUB Y N 22 
9NV C20 N21  SING N N 23 
9NV N21 C22  SING N N 24 
9NV N21 C23  SING N N 25 
9NV N   H    SING N N 26 
9NV CA  HA   SING N N 27 
9NV CB  HB1C SING N N 28 
9NV CB  HB2C SING N N 29 
9NV CG  HG1C SING N N 30 
9NV CG  HG2C SING N N 31 
9NV CD  HD1C SING N N 32 
9NV CD  HD2C SING N N 33 
9NV CD  HD3C SING N N 34 
9NV C12 H12  SING N N 35 
9NV C13 H13  SING N N 36 
9NV C14 H14  SING N N 37 
9NV C17 H17  SING N N 38 
9NV C18 H18  SING N N 39 
9NV C19 H19  SING N N 40 
9NV C22 H221 SING N N 41 
9NV C22 H222 SING N N 42 
9NV C22 H223 SING N N 43 
9NV C23 H231 SING N N 44 
9NV C23 H232 SING N N 45 
9NV C23 H233 SING N N 46 
9NV OXT HXT  SING N N 47 
# 
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 
9NV SMILES           ACDLabs              10.04 "O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCC"                                                                                                    
9NV SMILES_CANONICAL CACTVS               3.352 "CCC[C@H](N[S](=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O"                                                                                            
9NV SMILES           CACTVS               3.352 "CCC[CH](N[S](=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O"                                                                                             
9NV SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C"                                                                                               
9NV SMILES           "OpenEye OEToolkits" 1.6.1 "CCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C"                                                                                                    
9NV InChI            InChI                1.03  "InChI=1S/C17H22N2O4S/c1-4-7-14(17(20)21)18-24(22,23)16-11-6-8-12-13(16)9-5-10-15(12)19(2)3/h5-6,8-11,14,18H,4,7H2,1-3H3,(H,20,21)/t14-/m0/s1" 
9NV InChIKey         InChI                1.03  XRCZZVVWVGSUGJ-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 
9NV "SYSTEMATIC NAME" ACDLabs              10.04 "N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-norvaline"           
9NV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-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 
9NV "Create component"     2010-10-28 EBI  
9NV "Modify aromatic_flag" 2011-06-04 RCSB 
9NV "Modify descriptor"    2011-06-04 RCSB 
# 
