data_UN6
# 
_chem_comp.id                                    UN6 
_chem_comp.name                                  "(3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PHENYL)-SULFAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N3 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-02 
_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                        429.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UN6 
_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        2F70 
_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 
UN6 O7   O7   O 0 1 N N N -20.729 49.897 49.085 -8.386 -0.380 -0.739 O7   UN6 1  
UN6 S1   S1   S 0 1 N N N -20.593 49.370 47.715 -7.988 -0.682 0.699  S1   UN6 2  
UN6 O5   O5   O 0 1 N N N -21.684 49.803 46.818 -8.552 -1.952 0.997  O5   UN6 3  
UN6 O6   O6   O 0 1 N N N -19.417 50.046 47.142 -8.228 0.516  1.425  O6   UN6 4  
UN6 N1   N1   N 0 1 N N N -20.484 47.768 47.660 -6.347 -0.901 0.723  N1   UN6 5  
UN6 C5   C5   C 0 1 Y N N -19.545 47.030 48.306 -5.496 0.162  0.415  C5   UN6 6  
UN6 C4   C4   C 0 1 Y N N -19.252 45.792 47.742 -5.727 1.419  0.959  C4   UN6 7  
UN6 C1   C1   C 0 1 Y N N -18.311 44.945 48.316 -4.883 2.469  0.652  C1   UN6 8  
UN6 C2   C2   C 0 1 Y N N -18.936 47.471 49.491 -4.418 -0.033 -0.441 C2   UN6 9  
UN6 C6   C6   C 0 1 Y N N -17.991 46.642 50.115 -3.575 1.019  -0.738 C6   UN6 10 
UN6 C3   C3   C 0 1 Y N N -17.727 45.419 49.501 -3.809 2.269  -0.195 C3   UN6 11 
UN6 C7   C7   C 0 1 N N N -17.315 47.088 51.403 -2.403 0.806  -1.661 C7   UN6 12 
UN6 N2   N2   N 0 1 N N N -15.863 47.196 51.269 -1.229 0.415  -0.877 N2   UN6 13 
UN6 C8   C8   C 0 1 N N N -15.008 46.283 51.743 -0.057 0.171  -1.495 C8   UN6 14 
UN6 O1   O1   O 0 1 N N N -15.394 45.273 52.337 0.026  0.275  -2.701 O1   UN6 15 
UN6 C9   C9   C 0 1 N N N -13.529 46.518 51.482 1.151  -0.232 -0.689 C9   UN6 16 
UN6 C10  C10  C 0 1 N N N -13.088 45.527 50.378 2.341  -0.447 -1.626 C10  UN6 17 
UN6 C11  C11  C 0 1 Y N N -11.590 45.768 50.252 3.549  -0.850 -0.819 C11  UN6 18 
UN6 C14  C14  C 0 1 Y N N -11.098 46.700 49.341 4.402  0.118  -0.325 C14  UN6 19 
UN6 C15  C15  C 0 1 Y N N -9.735  46.976 49.222 5.518  -0.254 0.413  C15  UN6 20 
UN6 N3   N3   N 0 1 N N N -9.296  47.905 48.325 6.386  0.721  0.909  N3   UN6 21 
UN6 S2   S2   S 0 1 N N N -8.789  47.607 46.832 8.024  0.520  0.772  S2   UN6 22 
UN6 O4   O4   O 0 1 N N N -10.017 47.039 46.215 8.361  0.539  -0.712 O4   UN6 23 
UN6 O3   O3   O 0 1 N N N -8.511  48.979 46.374 8.288  -0.806 1.210  O3   UN6 24 
UN6 O2   O2   O 0 1 N N N -7.692  46.632 46.961 8.605  1.697  1.315  O2   UN6 25 
UN6 C12  C12  C 0 1 Y N N -8.851  46.304 50.068 5.766  -1.599 0.662  C12  UN6 26 
UN6 C16  C16  C 0 1 Y N N -9.305  45.373 50.992 4.906  -2.560 0.170  C16  UN6 27 
UN6 C13  C13  C 0 1 Y N N -10.677 45.121 51.082 3.799  -2.187 -0.570 C13  UN6 28 
UN6 HO7  HO7  H 0 1 N N N -20.027 49.619 49.662 -9.345 -0.254 -0.743 HO7  UN6 29 
UN6 HN1  HN1  H 0 1 N N N -20.433 47.510 46.674 -5.977 -1.769 0.950  HN1  UN6 30 
UN6 H4   H4   H 0 1 N N N -19.775 45.476 46.824 -6.566 1.575  1.621  H4   UN6 31 
UN6 H1   H1   H 0 1 N N N -18.048 43.973 47.866 -5.062 3.446  1.075  H1   UN6 32 
UN6 H2   H2   H 0 1 N N N -19.195 48.452 49.924 -4.236 -1.009 -0.865 H2   UN6 33 
UN6 H3   H3   H 0 1 N N N -16.989 44.767 49.998 -3.151 3.092  -0.433 H3   UN6 34 
UN6 H71  1H7  H 0 1 N N N -17.590 46.419 52.252 -2.190 1.731  -2.197 H71  UN6 35 
UN6 H72  2H7  H 0 1 N N N -17.755 48.042 51.776 -2.642 0.019  -2.376 H72  UN6 36 
UN6 HN2  HN2  H 0 1 N N N -15.405 47.979 50.803 -1.296 0.332  0.087  HN2  UN6 37 
UN6 H91  1H9  H 0 1 N N N -12.908 46.445 52.405 0.938  -1.156 -0.153 H91  UN6 38 
UN6 H92  2H9  H 0 1 N N N -13.295 47.579 51.232 1.389  0.556  0.026  H92  UN6 39 
UN6 H101 1H10 H 0 0 N N N -13.652 45.624 49.421 2.554  0.477  -2.162 H101 UN6 40 
UN6 H102 2H10 H 0 0 N N N -13.368 44.466 50.574 2.103  -1.235 -2.340 H102 UN6 41 
UN6 H14  H14  H 0 1 N N N -11.811 47.237 48.693 4.206  1.162  -0.520 H14  UN6 42 
UN6 HN3  HN3  H 0 1 N N N -8.546  48.419 48.787 6.029  1.516  1.335  HN3  UN6 43 
UN6 HO4  HO4  H 0 1 N N N -9.717  46.863 45.331 9.319  0.421  -0.783 HO4  UN6 44 
UN6 H12  H12  H 0 1 N N N -7.770  46.513 50.005 6.631  -1.891 1.239  H12  UN6 45 
UN6 H16  H16  H 0 1 N N N -8.589  44.843 51.643 5.098  -3.605 0.363  H16  UN6 46 
UN6 H13  H13  H 0 1 N N N -11.048 44.395 51.825 3.128  -2.941 -0.954 H13  UN6 47 
# 
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 
UN6 O7  S1   SING N N 1  
UN6 O7  HO7  SING N N 2  
UN6 S1  O5   DOUB N N 3  
UN6 S1  O6   DOUB N N 4  
UN6 S1  N1   SING N N 5  
UN6 N1  C5   SING N N 6  
UN6 N1  HN1  SING N N 7  
UN6 C5  C4   DOUB Y N 8  
UN6 C5  C2   SING Y N 9  
UN6 C4  C1   SING Y N 10 
UN6 C4  H4   SING N N 11 
UN6 C1  C3   DOUB Y N 12 
UN6 C1  H1   SING N N 13 
UN6 C2  C6   DOUB Y N 14 
UN6 C2  H2   SING N N 15 
UN6 C6  C3   SING Y N 16 
UN6 C6  C7   SING N N 17 
UN6 C3  H3   SING N N 18 
UN6 C7  N2   SING N N 19 
UN6 C7  H71  SING N N 20 
UN6 C7  H72  SING N N 21 
UN6 N2  C8   SING N N 22 
UN6 N2  HN2  SING N N 23 
UN6 C8  O1   DOUB N N 24 
UN6 C8  C9   SING N N 25 
UN6 C9  C10  SING N N 26 
UN6 C9  H91  SING N N 27 
UN6 C9  H92  SING N N 28 
UN6 C10 C11  SING N N 29 
UN6 C10 H101 SING N N 30 
UN6 C10 H102 SING N N 31 
UN6 C11 C14  SING Y N 32 
UN6 C11 C13  DOUB Y N 33 
UN6 C14 C15  DOUB Y N 34 
UN6 C14 H14  SING N N 35 
UN6 C15 N3   SING N N 36 
UN6 C15 C12  SING Y N 37 
UN6 N3  S2   SING N N 38 
UN6 N3  HN3  SING N N 39 
UN6 S2  O4   SING N N 40 
UN6 S2  O3   DOUB N N 41 
UN6 S2  O2   DOUB N N 42 
UN6 O4  HO4  SING N N 43 
UN6 C12 C16  DOUB Y N 44 
UN6 C12 H12  SING N N 45 
UN6 C16 C13  SING Y N 46 
UN6 C16 H16  SING N N 47 
UN6 C13 H13  SING N N 48 
# 
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 
UN6 SMILES           ACDLabs              10.04 O=S(=O)(O)Nc1cc(ccc1)CNC(=O)CCc2cccc(NS(=O)(=O)O)c2                                                                                                                             
UN6 InChI            InChI                1.02b InChI=1/C16H19N3O7S2/c20-16(8-7-12-3-1-5-14(9-12)18-27(21,22)23)17-11-13-4-2-6-15(10-13)19-28(24,25)26/h1-6,9-10,18-19H,7-8,11H2,(H,17,20)(H,21,22,23)(H,24,25,26)/f/h17,21,24H 
UN6 InChIKey         InChI                1.02b UWGCDTODPMLETQ-VYQBDFBCCA                                                                                                                                                       
UN6 SMILES_CANONICAL CACTVS               3.341 O[S](=O)(=O)Nc1cccc(CCC(=O)NCc2cccc(N[S](O)(=O)=O)c2)c1                                                                                                                         
UN6 SMILES           CACTVS               3.341 O[S](=O)(=O)Nc1cccc(CCC(=O)NCc2cccc(N[S](O)(=O)=O)c2)c1                                                                                                                         
UN6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NS(=O)(=O)O)CCC(=O)NCc2cccc(c2)NS(=O)(=O)O                                                                                                                           
UN6 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NS(=O)(=O)O)CCC(=O)NCc2cccc(c2)NS(=O)(=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 
UN6 "SYSTEMATIC NAME" ACDLabs              10.04 "[3-(3-oxo-3-{[3-(sulfoamino)benzyl]amino}propyl)phenyl]sulfamic acid"    
UN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[3-[[3-[3-(sulfoamino)phenyl]propanoylamino]methyl]phenyl]sulfamic acid" 
# 
