data_I84
# 
_chem_comp.id                                    I84 
_chem_comp.name                                  [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "INHIBITOR IDD 384" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-21 
_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                        390.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I84 
_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        1EL3 
_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 
I84 C1   C1   C 0 1 Y N N 21.970 -17.032 16.333 -0.132 -0.956 6.973  C1   I84 1  
I84 C2   C2   C 0 1 Y N N 21.714 -15.867 15.563 -0.476 -0.026 6.010  C2   I84 2  
I84 C3   C3   C 0 1 Y N N 20.469 -15.169 15.714 0.506  0.566  5.240  C3   I84 3  
I84 C4   C4   C 0 1 Y N N 19.506 -15.670 16.643 1.834  0.237  5.440  C4   I84 4  
I84 C5   C5   C 0 1 Y N N 19.778 -16.832 17.403 2.178  -0.691 6.403  C5   I84 5  
I84 C6   C6   C 0 1 Y N N 21.008 -17.511 17.247 1.194  -1.289 7.170  C6   I84 6  
I84 C11  C11  C 0 1 N N N 22.737 -15.345 14.583 -1.923 0.336  5.795  C11  I84 7  
I84 C15  C15  C 0 1 N N N 20.140 -13.901 14.906 0.131  1.580  4.189  C15  I84 8  
I84 C16  C16  C 0 1 N N N 19.343 -12.814 15.688 -0.106 0.878  2.877  C16  I84 9  
I84 N19  N19  N 0 1 N N N 18.445 -12.169 14.891 -0.456 1.589  1.787  N19  I84 10 
I84 C20  C20  C 0 1 Y N N 17.757 -11.048 15.293 -0.573 0.953  0.546  C20  I84 11 
I84 O21  O21  O 0 1 N N N 19.527 -12.582 16.885 0.015  -0.326 2.802  O21  I84 12 
I84 C22  C22  C 0 1 Y N N 18.175 -9.770  14.868 0.276  -0.094 0.217  C22  I84 13 
I84 C23  C23  C 0 1 Y N N 17.479 -8.609  15.275 0.157  -0.719 -1.008 C23  I84 14 
I84 C24  C24  C 0 1 Y N N 16.330 -8.718  16.133 -0.805 -0.302 -1.908 C24  I84 15 
I84 C25  C25  C 0 1 Y N N 15.916 -10.039 16.559 -1.653 0.741  -1.584 C25  I84 16 
I84 C26  C26  C 0 1 Y N N 16.633 -11.174 16.133 -1.543 1.366  -0.357 C26  I84 17 
I84 C29  C29  C 0 1 N N N 14.734 -10.269 17.451 -2.701 1.192  -2.568 C29  I84 18 
I84 C33  C33  C 0 1 N N N 17.974 -7.270  14.789 1.079  -1.857 -1.365 C33  I84 19 
I84 S37  S37  S 0 1 N N N 15.447 -7.213  16.640 -0.953 -1.102 -3.471 S37  I84 20 
I84 N38  N38  N 0 1 N N N 16.552 -6.308  17.605 -0.073 -0.222 -4.563 N38  I84 21 
I84 C39  C39  C 0 1 N N N 16.787 -6.809  18.936 1.365  -0.031 -4.361 C39  I84 22 
I84 C40  C40  C 0 1 N N N 15.759 -6.232  19.891 1.924  0.799  -5.487 C40  I84 23 
I84 O43  O43  O 0 1 N N N 16.107 -6.441  21.173 3.232  1.103  -5.511 O43  I84 24 
I84 O44  O44  O 0 1 N N N 14.777 -5.649  19.560 1.196  1.192  -6.367 O44  I84 25 
I84 O45  O45  O 0 1 N N N 14.365 -7.525  17.525 -0.272 -2.342 -3.336 O45  I84 26 
I84 O46  O46  O 0 1 N N N 15.221 -6.377  15.498 -2.312 -0.948 -3.856 O46  I84 27 
I84 H1   H1   H 0 1 N N N 22.926 -17.570 16.220 -0.900 -1.423 7.572  H1   I84 28 
I84 H4   H4   H 0 1 N N N 18.540 -15.153 16.775 2.602  0.704  4.841  H4   I84 29 
I84 H5   H5   H 0 1 N N N 19.029 -17.209 18.119 3.215  -0.951 6.558  H5   I84 30 
I84 H6   H6   H 0 1 N N N 21.217 -18.417 17.840 1.463  -2.015 7.923  H6   I84 31 
I84 H111 1H11 H 0 0 N N N 22.535 -14.430 13.978 -2.186 1.175  6.439  H111 I84 32 
I84 H112 2H11 H 0 0 N N N 23.696 -15.195 15.130 -2.077 0.615  4.753  H112 I84 33 
I84 H113 3H11 H 0 0 N N N 23.000 -16.172 13.883 -2.552 -0.520 6.039  H113 I84 34 
I84 H151 1H15 H 0 0 N N N 21.072 -13.463 14.478 -0.777 2.099  4.494  H151 I84 35 
I84 H152 2H15 H 0 0 N N N 19.604 -14.170 13.966 0.940  2.300  4.074  H152 I84 36 
I84 H19  H19  H 0 1 N N N 18.281 -12.540 13.955 -0.626 2.541  1.862  H19  I84 37 
I84 H22  H22  H 0 1 N N N 19.055 -9.677  14.210 1.028  -0.420 0.920  H22  I84 38 
I84 H26  H26  H 0 1 N N N 16.309 -12.175 16.461 -2.206 2.181  -0.105 H26  I84 39 
I84 H291 1H29 H 0 0 N N N 14.415 -11.285 17.778 -3.581 0.555  -2.480 H291 I84 40 
I84 H292 2H29 H 0 0 N N N 14.880 -9.651  18.367 -2.977 2.225  -2.357 H292 I84 41 
I84 H293 3H29 H 0 0 N N N 13.853 -9.779  16.973 -2.302 1.123  -3.581 H293 I84 42 
I84 H331 1H33 H 0 0 N N N 17.425 -6.354  15.110 0.583  -2.805 -1.155 H331 I84 43 
I84 H332 2H33 H 0 0 N N N 19.050 -7.161  15.058 1.328  -1.804 -2.424 H332 I84 44 
I84 H333 3H33 H 0 0 N N N 18.032 -7.286  13.675 1.991  -1.785 -0.773 H333 I84 45 
I84 H38  H38  H 0 1 N N N 16.254 -5.333  17.649 -0.510 0.167  -5.336 H38  I84 46 
I84 H391 1H39 H 0 0 N N N 16.808 -7.923  18.966 1.534  0.479  -3.413 H391 I84 47 
I84 H392 2H39 H 0 0 N N N 17.830 -6.617  19.277 1.861  -1.001 -4.344 H392 I84 48 
I84 H43  H43  H 0 1 N N N 15.463 -6.079  21.771 3.591  1.636  -6.233 H43  I84 49 
# 
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 
I84 C1  C2   DOUB Y N 1  
I84 C1  C6   SING Y N 2  
I84 C1  H1   SING N N 3  
I84 C2  C3   SING Y N 4  
I84 C2  C11  SING N N 5  
I84 C3  C4   DOUB Y N 6  
I84 C3  C15  SING N N 7  
I84 C4  C5   SING Y N 8  
I84 C4  H4   SING N N 9  
I84 C5  C6   DOUB Y N 10 
I84 C5  H5   SING N N 11 
I84 C6  H6   SING N N 12 
I84 C11 H111 SING N N 13 
I84 C11 H112 SING N N 14 
I84 C11 H113 SING N N 15 
I84 C15 C16  SING N N 16 
I84 C15 H151 SING N N 17 
I84 C15 H152 SING N N 18 
I84 C16 N19  SING N N 19 
I84 C16 O21  DOUB N N 20 
I84 N19 C20  SING N N 21 
I84 N19 H19  SING N N 22 
I84 C20 C22  DOUB Y N 23 
I84 C20 C26  SING Y N 24 
I84 C22 C23  SING Y N 25 
I84 C22 H22  SING N N 26 
I84 C23 C24  DOUB Y N 27 
I84 C23 C33  SING N N 28 
I84 C24 C25  SING Y N 29 
I84 C24 S37  SING N N 30 
I84 C25 C26  DOUB Y N 31 
I84 C25 C29  SING N N 32 
I84 C26 H26  SING N N 33 
I84 C29 H291 SING N N 34 
I84 C29 H292 SING N N 35 
I84 C29 H293 SING N N 36 
I84 C33 H331 SING N N 37 
I84 C33 H332 SING N N 38 
I84 C33 H333 SING N N 39 
I84 S37 N38  SING N N 40 
I84 S37 O45  DOUB N N 41 
I84 S37 O46  DOUB N N 42 
I84 N38 C39  SING N N 43 
I84 N38 H38  SING N N 44 
I84 C39 C40  SING N N 45 
I84 C39 H391 SING N N 46 
I84 C39 H392 SING N N 47 
I84 C40 O43  SING N N 48 
I84 C40 O44  DOUB N N 49 
I84 O43 H43  SING N N 50 
# 
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 
I84 SMILES           ACDLabs              10.04 O=C(Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)Cc2ccccc2C                                                                                                      
I84 InChI            InChI                1.02b InChI=1/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)/f/h21,23H 
I84 InChIKey         InChI                1.02b CJKKMQCZOLCXAM-NPQUBYNZCI                                                                                                                              
I84 SMILES_CANONICAL CACTVS               3.341 Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O                                                                                                    
I84 SMILES           CACTVS               3.341 Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O                                                                                                    
I84 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C                                                                                                      
I84 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C                                                                                                      
# 
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 
I84 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2,6-dimethyl-4-{[(2-methylphenyl)acetyl]amino}phenyl)sulfonyl]glycine                
I84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[2,6-dimethyl-4-[2-(2-methylphenyl)ethanoylamino]phenyl]sulfonylamino]ethanoic acid" 
# 
