data_UNB
# 
_chem_comp.id                                    UNB 
_chem_comp.name                                  N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAPHTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H26 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        502.585 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UNB 
_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        2BDY 
_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 
UNB C1   C1   C 0 1 Y N N 20.773 -15.763 25.197 6.000   -0.287 -0.320 C1   UNB 1  
UNB C2   C2   C 0 1 Y N N 19.756 -14.797 25.259 5.220   -0.160 0.842  C2   UNB 2  
UNB C3   C3   C 0 1 Y N N 22.082 -15.389 25.567 6.981   0.694  -0.609 C3   UNB 3  
UNB C4   C4   C 0 1 Y N N 20.480 -17.090 24.762 5.814   -1.359 -1.209 C4   UNB 4  
UNB S5   S5   S 0 1 N N N 18.150 -15.281 24.738 3.989   -1.363 1.220  S5   UNB 5  
UNB C6   C6   C 0 1 Y N N 20.051 -13.512 25.651 5.424   0.896  1.678  C6   UNB 6  
UNB C7   C7   C 0 1 Y N N 22.346 -14.068 25.988 7.163   1.769  0.277  C7   UNB 7  
UNB C8   C8   C 0 1 Y N N 23.097 -16.377 25.503 7.757   0.569  -1.774 C8   UNB 8  
UNB C9   C9   C 0 1 Y N N 21.485 -18.005 24.705 6.584   -1.447 -2.328 C9   UNB 9  
UNB N10  N10  N 0 1 N N N 18.218 -15.559 23.108 2.856   -1.306 0.014  N10  UNB 10 
UNB O11  O11  O 0 1 N N N 17.724 -16.501 25.335 3.334   -0.891 2.389  O11  UNB 11 
UNB O12  O12  O 0 1 N N N 17.362 -14.081 24.850 4.630   -2.624 1.088  O12  UNB 12 
UNB C13  C13  C 0 1 Y N N 21.350 -13.139 26.020 6.393   1.857  1.396  C13  UNB 13 
UNB C14  C14  C 0 1 Y N N 22.784 -17.648 25.076 7.553   -0.486 -2.610 C14  UNB 14 
UNB C15  C15  C 0 1 Y N N 18.929 -14.679 22.262 2.039   -0.178 -0.126 C15  UNB 15 
UNB C16  C16  C 0 1 Y N N 18.336 -13.495 21.822 0.715   -0.321 -0.538 C16  UNB 16 
UNB C17  C17  C 0 1 Y N N 20.239 -14.973 21.850 2.545   1.085  0.145  C17  UNB 17 
UNB C18  C18  C 0 1 Y N N 19.035 -12.641 20.982 -0.090  0.798  -0.669 C18  UNB 18 
UNB O19  O19  O 0 1 N N N 17.070 -13.193 22.214 0.214   -1.557 -0.805 O19  UNB 19 
UNB C20  C20  C 0 1 Y N N 20.953 -14.130 21.019 1.736   2.197  0.006  C20  UNB 20 
UNB C21  C21  C 0 1 Y N N 20.337 -12.952 20.570 0.423   2.055  -0.402 C21  UNB 21 
UNB C22  C22  C 0 1 N N N 18.356 -11.354 20.511 -1.522  0.648  -1.114 C22  UNB 22 
UNB C23  C23  C 0 1 N N N 21.104 -12.031 19.664 -0.454  3.271  -0.552 C23  UNB 23 
UNB C24  C24  C 0 1 N N N 17.043 -11.632 19.809 -2.406  0.464  0.092  C24  UNB 24 
UNB N25  N25  N 0 1 N N N 16.010 -10.801 20.062 -3.736  0.308  -0.064 N25  UNB 25 
UNB O26  O26  O 0 1 N N N 16.933 -12.565 19.039 -1.921  0.455  1.204  O26  UNB 26 
UNB C27  C27  C 0 1 N N N 14.697 -10.998 19.451 -4.595  0.129  1.108  C27  UNB 27 
UNB C28  C28  C 0 1 Y N N 13.741 -10.888 20.597 -6.027  -0.022 0.663  C28  UNB 28 
UNB C29  C29  C 0 1 Y N N 13.200 -9.663  20.956 -6.534  -1.279 0.386  C29  UNB 29 
UNB C30  C30  C 0 1 Y N N 13.411 -12.014 21.323 -6.831  1.097  0.539  C30  UNB 30 
UNB C31  C31  C 0 1 Y N N 12.339 -9.579  22.038 -7.844  -1.423 -0.022 C31  UNB 31 
UNB C32  C32  C 0 1 Y N N 12.543 -11.954 22.394 -8.141  0.967  0.126  C32  UNB 32 
UNB C33  C33  C 0 1 Y N N 11.968 -10.718 22.743 -8.658  -0.298 -0.155 C33  UNB 33 
UNB C34  C34  C 0 1 N N N 11.029 -10.617 23.879 -10.065 -0.446 -0.592 C34  UNB 34 
UNB N35  N35  N 0 1 N N N 10.317 -11.739 24.280 -10.866 0.668  -0.723 N35  UNB 35 
UNB N36  N36  N 0 1 N N N 10.850 -9.477  24.498 -10.545 -1.628 -0.854 N36  UNB 36 
UNB H4   H4   H 0 1 N N N 19.474 -17.364 24.482 5.066   -2.111 -1.004 H4   UNB 37 
UNB H6   H6   H 0 1 N N N 19.263 -12.774 25.675 4.826   0.989  2.572  H6   UNB 38 
UNB H7   H7   H 0 1 N N N 23.346 -13.791 26.287 7.910   2.521  0.071  H7   UNB 39 
UNB H8   H8   H 0 1 N N N 24.110 -16.134 25.788 8.511   1.307  -2.006 H8   UNB 40 
UNB H9   H9   H 0 1 N N N 21.278 -19.011 24.372 6.442   -2.274 -3.008 H9   UNB 41 
UNB H10  H10  H 0 1 N N N 18.650 -16.454 22.999 2.757   -2.055 -0.595 H10  UNB 42 
UNB H13  H13  H 0 1 N N N 21.560 -12.125 26.327 6.534   2.684  2.075  H13  UNB 43 
UNB H14  H14  H 0 1 N N N 23.566 -18.391 25.026 8.150   -0.579 -3.504 H14  UNB 44 
UNB H17  H17  H 0 1 N N N 20.703 -15.886 22.193 3.570   1.199  0.464  H17  UNB 45 
UNB H19  H19  H 0 1 N N N 17.040 -13.123 23.161 -0.155  -1.893 0.023  H19  UNB 46 
UNB H20  H20  H 0 1 N N N 21.963 -14.373 20.722 2.131   3.180  0.217  H20  UNB 47 
UNB H221 1H22 H 0 0 N N N 19.027 -10.855 19.796 -1.829  1.542  -1.657 H221 UNB 48 
UNB H222 2H22 H 0 0 N N N 18.159 -10.719 21.387 -1.610  -0.221 -1.766 H222 UNB 49 
UNB H231 1H23 H 0 0 N N N 20.519 -11.843 18.752 -0.370  3.657  -1.568 H231 UNB 50 
UNB H232 2H23 H 0 0 N N N 22.063 -12.497 19.395 -1.490  2.999  -0.350 H232 UNB 51 
UNB H233 3H23 H 0 0 N N N 21.291 -11.079 20.182 -0.136  4.037  0.155  H233 UNB 52 
UNB H25  H25  H 0 1 N N N 16.147 -10.030 20.684 -4.123  0.315  -0.953 H25  UNB 53 
UNB H271 1H27 H 0 0 N N N 14.617 -11.963 18.929 -4.288  -0.765 1.651  H271 UNB 54 
UNB H272 2H27 H 0 0 N N N 14.494 -10.234 18.686 -4.507  0.998  1.760  H272 UNB 55 
UNB H29  H29  H 0 1 N N N 13.449 -8.776  20.393 -5.903  -2.149 0.489  H29  UNB 56 
UNB H30  H30  H 0 1 N N N 13.842 -12.965 21.046 -6.430  2.076  0.757  H30  UNB 57 
UNB H31  H31  H 0 1 N N N 11.951 -8.617  22.337 -8.239  -2.404 -0.238 H31  UNB 58 
UNB H32  H32  H 0 1 N N N 12.308 -12.845 22.958 -8.767  1.841  0.025  H32  UNB 59 
UNB H351 1H35 H 0 0 N N N 10.371 -12.648 23.868 -11.788 0.571  -1.010 H351 UNB 60 
UNB H352 2H35 H 0 0 N N N 9.741  -11.477 25.054 -10.509 1.548  -0.528 H352 UNB 61 
UNB H36  H36  H 0 1 N N N 11.439 -8.795  24.064 -11.466 -1.724 -1.141 H36  UNB 62 
# 
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 
UNB C1  C2   SING Y N 1  
UNB C1  C3   SING Y N 2  
UNB C1  C4   DOUB Y N 3  
UNB C2  S5   SING N N 4  
UNB C2  C6   DOUB Y N 5  
UNB C3  C7   SING Y N 6  
UNB C3  C8   DOUB Y N 7  
UNB C4  C9   SING Y N 8  
UNB C4  H4   SING N N 9  
UNB S5  N10  SING N N 10 
UNB S5  O11  DOUB N N 11 
UNB S5  O12  DOUB N N 12 
UNB C6  C13  SING Y N 13 
UNB C6  H6   SING N N 14 
UNB C7  C13  DOUB Y N 15 
UNB C7  H7   SING N N 16 
UNB C8  C14  SING Y N 17 
UNB C8  H8   SING N N 18 
UNB C9  C14  DOUB Y N 19 
UNB C9  H9   SING N N 20 
UNB N10 C15  SING N N 21 
UNB N10 H10  SING N N 22 
UNB C13 H13  SING N N 23 
UNB C14 H14  SING N N 24 
UNB C15 C16  SING Y N 25 
UNB C15 C17  DOUB Y N 26 
UNB C16 C18  DOUB Y N 27 
UNB C16 O19  SING N N 28 
UNB C17 C20  SING Y N 29 
UNB C17 H17  SING N N 30 
UNB C18 C21  SING Y N 31 
UNB C18 C22  SING N N 32 
UNB O19 H19  SING N N 33 
UNB C20 C21  DOUB Y N 34 
UNB C20 H20  SING N N 35 
UNB C21 C23  SING N N 36 
UNB C22 C24  SING N N 37 
UNB C22 H221 SING N N 38 
UNB C22 H222 SING N N 39 
UNB C23 H231 SING N N 40 
UNB C23 H232 SING N N 41 
UNB C23 H233 SING N N 42 
UNB C24 N25  SING N N 43 
UNB C24 O26  DOUB N N 44 
UNB N25 C27  SING N N 45 
UNB N25 H25  SING N N 46 
UNB C27 C28  SING N N 47 
UNB C27 H271 SING N N 48 
UNB C27 H272 SING N N 49 
UNB C28 C29  SING Y N 50 
UNB C28 C30  DOUB Y N 51 
UNB C29 C31  DOUB Y N 52 
UNB C29 H29  SING N N 53 
UNB C30 C32  SING Y N 54 
UNB C30 H30  SING N N 55 
UNB C31 C33  SING Y N 56 
UNB C31 H31  SING N N 57 
UNB C32 C33  DOUB Y N 58 
UNB C32 H32  SING N N 59 
UNB C33 C34  SING N N 60 
UNB C34 N35  SING N N 61 
UNB C34 N36  DOUB N E 62 
UNB N35 H351 SING N N 63 
UNB N35 H352 SING N N 64 
UNB N36 H36  SING N N 65 
# 
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 
UNB SMILES           ACDLabs              10.04 O=S(=O)(Nc1ccc(c(c1O)CC(=O)NCc2ccc(C(=[N@H])N)cc2)C)c4c3ccccc3ccc4                                                                                                                                      
UNB InChI            InChI                1.02b InChI=1/C27H26N4O4S/c1-17-9-14-23(31-36(34,35)24-8-4-6-19-5-2-3-7-21(19)24)26(33)22(17)15-25(32)30-16-18-10-12-20(13-11-18)27(28)29/h2-14,31,33H,15-16H2,1H3,(H3,28,29)(H,30,32)/f/h28,30H,29H2/b28-27+ 
UNB InChIKey         InChI                1.02b KWJVADNYZMUTJY-STZIIBGWDA                                                                                                                                                                               
UNB SMILES_CANONICAL CACTVS               3.341 Cc1ccc(N[S](=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc4ccc(cc4)C(N)=N                                                                                                                                        
UNB SMILES           CACTVS               3.341 Cc1ccc(N[S](=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc4ccc(cc4)C(N)=N                                                                                                                                        
UNB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\c1ccc(cc1)CNC(=O)Cc2c(ccc(c2O)NS(=O)(=O)c3cccc4c3cccc4)C)/N                                                                                                                                    
UNB SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)CNC(=O)Cc2c(ccc(c2O)NS(=O)(=O)c3cccc4c3cccc4)C)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 
UNB "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-carbamimidoylbenzyl)-2-{2-hydroxy-6-methyl-3-[(naphthalen-1-ylsulfonyl)amino]phenyl}acetamide        
UNB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(naphthalen-1-ylsulfonylamino)phenyl]ethanamide 
# 
