data_DY6
# 
_chem_comp.id                                    DY6 
_chem_comp.name                                  "2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-28 
_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                        436.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DY6 
_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        3DY6 
_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 
DY6 N1   N1   N 0 1 N N N 33.158 7.305  61.119 -3.309 0.015  -0.204 N1   DY6 1  
DY6 S2   S2   S 0 1 N N N 32.635 5.708  61.462 -2.393 -0.814 -1.307 S2   DY6 2  
DY6 C3   C3   C 0 1 N N N 34.499 7.347  60.495 -4.208 -0.683 0.720  C3   DY6 3  
DY6 C4   C4   C 0 1 N N N 32.826 8.322  62.163 -3.247 1.483  -0.107 C4   DY6 4  
DY6 C5   C5   C 0 1 Y N N 31.406 5.806  60.176 -0.861 -1.202 -0.528 C5   DY6 5  
DY6 O6   O6   O 0 1 N N N 31.982 5.590  62.760 -3.056 -2.052 -1.529 O6   DY6 6  
DY6 O7   O7   O 0 1 N N N 33.620 4.739  61.029 -2.092 0.104  -2.350 O7   DY6 7  
DY6 C8   C8   C 0 1 Y N N 35.055 8.715  60.394 -5.533 0.035  0.779  C8   DY6 8  
DY6 C9   C9   C 0 1 N N N 33.922 9.293  62.542 -4.620 2.036  -0.487 C9   DY6 9  
DY6 C10  C10  C 0 1 Y N N 31.706 5.366  58.903 0.196  -0.320 -0.612 C10  DY6 10 
DY6 C11  C11  C 0 1 Y N N 30.179 6.355  60.483 -0.723 -2.388 0.171  C11  DY6 11 
DY6 C12  C12  C 0 1 Y N N 34.777 9.643  61.374 -5.718 1.285  0.231  C12  DY6 12 
DY6 C13  C13  C 0 1 Y N N 35.848 9.044  59.321 -6.588 -0.604 1.415  C13  DY6 13 
DY6 C14  C14  C 0 1 Y N N 30.731 5.471  57.930 1.409  -0.628 0.007  C14  DY6 14 
DY6 C15  C15  C 0 1 Y N N 29.222 6.456  59.496 0.476  -2.700 0.786  C15  DY6 15 
DY6 C16  C16  C 0 1 Y N N 35.300 10.912 61.278 -6.961 1.899  0.331  C16  DY6 16 
DY6 C17  C17  C 0 1 Y N N 36.368 10.314 59.234 -7.823 0.006  1.508  C17  DY6 17 
DY6 C18  C18  C 0 1 N N N 30.997 5.003  56.563 2.546  0.312  -0.078 C18  DY6 18 
DY6 C19  C19  C 0 1 Y N N 29.499 6.009  58.220 1.543  -1.829 0.706  C19  DY6 19 
DY6 C20  C20  C 0 1 Y N N 36.097 11.248 60.210 -8.008 1.264  0.966  C20  DY6 20 
DY6 N21  N21  N 0 1 N N N 30.511 5.834  55.586 3.715  0.011  0.520  N21  DY6 21 
DY6 O22  O22  O 0 1 N N N 31.598 3.953  56.374 2.426  1.357  -0.687 O22  DY6 22 
DY6 C23  C23  C 0 1 Y N N 30.686 5.572  54.209 4.813  0.852  0.363  C23  DY6 23 
DY6 C24  C24  C 0 1 Y N N 30.013 6.341  53.282 6.108  0.314  0.284  C24  DY6 24 
DY6 C25  C25  C 0 1 Y N N 31.521 4.562  53.786 4.634  2.226  0.278  C25  DY6 25 
DY6 C26  C26  C 0 1 Y N N 30.171 6.105  51.939 7.201  1.169  0.126  C26  DY6 26 
DY6 C27  C27  C 0 1 N N N 29.117 7.422  53.700 6.311  -1.143 0.367  C27  DY6 27 
DY6 C28  C28  C 0 1 Y N N 31.676 4.324  52.443 5.725  3.058  0.123  C28  DY6 28 
DY6 C29  C29  C 0 1 Y N N 31.003 5.094  51.524 7.004  2.531  0.050  C29  DY6 29 
DY6 O30  O30  O 0 1 N N N 28.626 7.348  54.856 7.560  -1.648 0.400  O30  DY6 30 
DY6 O31  O31  O 0 1 N N N 28.916 8.330  52.851 5.353  -1.889 0.405  O31  DY6 31 
DY6 H3   H3   H 0 1 N N N 35.183 6.742  61.109 -4.365 -1.704 0.371  H3   DY6 32 
DY6 H3A  H3A  H 0 1 N N N 34.397 6.958  59.471 -3.763 -0.704 1.714  H3A  DY6 33 
DY6 H4   H4   H 0 1 N N N 31.985 8.918  61.778 -3.002 1.775  0.914  H4   DY6 34 
DY6 H4A  H4A  H 0 1 N N N 32.617 7.746  63.076 -2.492 1.867  -0.793 H4A  DY6 35 
DY6 H9   H9   H 0 1 N N N 33.460 10.213 62.930 -4.668 3.091  -0.216 H9   DY6 36 
DY6 H9A  H9A  H 0 1 N N N 34.557 8.815  63.302 -4.762 1.935  -1.563 H9A  DY6 37 
DY6 H10  H10  H 0 1 N N N 32.676 4.951  58.674 0.085  0.607  -1.155 H10  DY6 38 
DY6 H11  H11  H 0 1 N N N 29.970 6.702  61.484 -1.556 -3.073 0.237  H11  DY6 39 
DY6 H13  H13  H 0 1 N N N 36.060 8.313  58.555 -6.443 -1.586 1.839  H13  DY6 40 
DY6 H15  H15  H 0 1 N N N 28.256 6.884  59.721 0.577  -3.627 1.330  H15  DY6 41 
DY6 H16  H16  H 0 1 N N N 35.084 11.644 62.042 -7.108 2.881  -0.092 H16  DY6 42 
DY6 H17  H17  H 0 1 N N N 36.993 10.581 58.395 -8.640 -0.497 2.003  H17  DY6 43 
DY6 H19  H19  H 0 1 N N N 28.747 6.082  57.448 2.479  -2.074 1.187  H19  DY6 44 
DY6 H20  H20  H 0 1 N N N 36.510 12.243 60.136 -8.971 1.748  1.038  H20  DY6 45 
DY6 HN21 HN21 H 0 0 N N N 30.013 6.657  55.859 3.792  -0.791 1.060  HN21 DY6 46 
DY6 H25  H25  H 0 1 N N N 32.052 3.959  54.508 3.640  2.645  0.334  H25  DY6 47 
DY6 H26  H26  H 0 1 N N N 29.645 6.709  51.215 8.200  0.763  0.065  H26  DY6 48 
DY6 H28  H28  H 0 1 N N N 32.328 3.531  52.108 5.580  4.126  0.058  H28  DY6 49 
DY6 H29  H29  H 0 1 N N N 31.129 4.903  50.469 7.851  3.190  -0.072 H29  DY6 50 
DY6 HO30 HO30 H 0 0 N N N 28.062 8.097  55.009 7.644  -2.610 0.454  HO30 DY6 51 
# 
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 
DY6 C3  N1   SING N N 1  
DY6 N1  S2   SING N N 2  
DY6 N1  C4   SING N N 3  
DY6 C5  S2   SING N N 4  
DY6 O7  S2   DOUB N N 5  
DY6 S2  O6   DOUB N N 6  
DY6 C8  C3   SING N N 7  
DY6 C3  H3   SING N N 8  
DY6 C3  H3A  SING N N 9  
DY6 C4  C9   SING N N 10 
DY6 C4  H4   SING Y N 11 
DY6 C4  H4A  SING N N 12 
DY6 C10 C5   DOUB N N 13 
DY6 C5  C11  SING Y N 14 
DY6 C13 C8   DOUB N N 15 
DY6 C8  C12  SING N N 16 
DY6 C12 C9   SING Y N 17 
DY6 C9  H9   SING N N 18 
DY6 C9  H9A  SING N N 19 
DY6 C14 C10  SING N N 20 
DY6 C10 H10  SING Y N 21 
DY6 C15 C11  DOUB N N 22 
DY6 C11 H11  SING Y N 23 
DY6 C16 C12  DOUB Y N 24 
DY6 C17 C13  SING Y N 25 
DY6 C13 H13  SING N N 26 
DY6 C18 C14  SING Y N 27 
DY6 C14 C19  DOUB N N 28 
DY6 C19 C15  SING Y N 29 
DY6 C15 H15  SING Y N 30 
DY6 C20 C16  SING N N 31 
DY6 C16 H16  SING N N 32 
DY6 C17 C20  DOUB Y N 33 
DY6 C17 H17  SING N N 34 
DY6 N21 C18  SING Y N 35 
DY6 O22 C18  DOUB N N 36 
DY6 C19 H19  SING N N 37 
DY6 C20 H20  SING N N 38 
DY6 C23 N21  SING N N 39 
DY6 N21 HN21 SING N N 40 
DY6 C24 C23  DOUB Y N 41 
DY6 C25 C23  SING N N 42 
DY6 C26 C24  SING Y N 43 
DY6 C24 C27  SING N N 44 
DY6 C28 C25  DOUB Y N 45 
DY6 C25 H25  SING N N 46 
DY6 C29 C26  DOUB N N 47 
DY6 C26 H26  SING Y N 48 
DY6 O31 C27  DOUB N N 49 
DY6 C27 O30  SING Y N 50 
DY6 C29 C28  SING Y N 51 
DY6 C28 H28  SING N N 52 
DY6 C29 H29  SING N N 53 
DY6 O30 HO30 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 
DY6 SMILES           ACDLabs              10.04 O=C(O)c1ccccc1NC(=O)c2cc(ccc2)S(=O)(=O)N4Cc3c(cccc3)CC4                                                                                                                
DY6 InChI            InChI                1.02b InChI=1/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)/f/h24,27H 
DY6 InChIKey         InChI                1.02b GYILVHHTCYNIOS-LVDDXYSHCZ                                                                                                                                              
DY6 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccccc1NC(=O)c2cccc(c2)[S](=O)(=O)N3CCc4ccccc4C3                                                                                                                
DY6 SMILES           CACTVS               3.341 OC(=O)c1ccccc1NC(=O)c2cccc(c2)[S](=O)(=O)N3CCc4ccccc4C3                                                                                                                
DY6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)CC[N@@](C2)S(=O)(=O)c3cccc(c3)C(=O)Nc4ccccc4C(=O)O                                                                                                          
DY6 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)Nc4ccccc4C(=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 
DY6 "SYSTEMATIC NAME" ACDLabs              10.04 "2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid"      
DY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[3-[[(2S)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbonylamino]benzoic acid" 
# 
