data_EG3
# 
_chem_comp.id                                    EG3 
_chem_comp.name                                  "PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H30 N4 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        478.562 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EG3 
_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        1CNY 
_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 
EG3 S    S    S 0 1 N N N -6.057 1.126  17.025 0.936  0.677  -8.432 S    EG3 1  
EG3 O1   O1   O 0 1 N N N -5.657 1.084  18.438 1.463  -0.618 -8.682 O1   EG3 2  
EG3 O2   O2   O 0 1 N N N -7.472 1.042  16.884 0.118  1.419  -9.327 O2   EG3 3  
EG3 N1   N1   N 0 1 N N N -5.355 -0.042 16.460 2.245  1.641  -8.115 N1   EG3 4  
EG3 C1   C1   C 0 1 Y N N -4.553 4.629  14.694 -1.445 0.320  -4.594 C1   EG3 5  
EG3 C2   C2   C 0 1 Y N N -3.706 3.586  15.047 -1.719 1.349  -5.496 C2   EG3 6  
EG3 C3   C3   C 0 1 Y N N -4.146 2.502  15.753 -0.990 1.453  -6.663 C3   EG3 7  
EG3 C4   C4   C 0 1 Y N N -5.476 2.460  16.107 0.010  0.539  -6.940 C4   EG3 8  
EG3 C5   C5   C 0 1 Y N N -6.324 3.461  15.753 0.287  -0.483 -6.050 C5   EG3 9  
EG3 C6   C6   C 0 1 Y N N -5.884 4.587  15.047 -0.430 -0.595 -4.877 C6   EG3 10 
EG3 C7   C7   C 0 1 N N N -4.070 5.671  13.987 -2.222 0.203  -3.342 C7   EG3 11 
EG3 O3   O3   O 0 1 N N N -4.668 6.672  13.493 -3.102 1.005  -3.096 O3   EG3 12 
EG3 N2   N2   N 0 1 N N N -2.636 5.838  13.563 -1.955 -0.791 -2.473 N2   EG3 13 
EG3 C8   C8   C 0 1 N N N -2.360 6.880  12.504 -2.725 -0.906 -1.232 C8   EG3 14 
EG3 C9   C9   C 0 1 N N N -1.952 8.215  13.069 -2.225 -2.111 -0.432 C9   EG3 15 
EG3 O4   O4   O 0 1 N N N -1.100 8.173  14.058 -0.842 -1.934 -0.120 O4   EG3 16 
EG3 C10  C10  C 0 1 N N N -1.260 9.091  15.329 -0.436 -3.085 0.623  C10  EG3 17 
EG3 C11  C11  C 0 1 N N N -1.131 10.550 14.835 1.042  -2.959 0.991  C11  EG3 18 
EG3 O5   O5   O 0 1 N N N -0.336 11.335 15.784 1.237  -1.787 1.785  O5   EG3 19 
EG3 C12  C12  C 0 1 N N N 0.743  12.099 15.045 2.631  -1.725 2.095  C12  EG3 20 
EG3 C13  C13  C 0 1 N N N 1.477  12.951 15.949 2.909  -0.485 2.947  C13  EG3 21 
EG3 N3   N3   N 0 1 N N N 2.313  13.821 15.139 2.136  -0.563 4.189  N3   EG3 22 
EG3 C14  C14  C 0 1 N N N 3.113  14.745 16.047 2.223  0.425  5.100  C14  EG3 23 
EG3 O6   O6   O 0 1 N N N 3.003  14.674 17.276 2.942  1.380  4.892  O6   EG3 24 
EG3 C15  C15  C 0 1 N N S 4.137  15.680 15.447 1.427  0.346  6.377  C15  EG3 25 
EG3 N4   N4   N 0 1 N N N 3.468  16.981 15.079 2.150  1.043  7.449  N4   EG3 26 
EG3 C16  C16  C 0 1 N N N 5.348  15.935 16.349 0.062  1.005  6.170  C16  EG3 27 
EG3 C17  C17  C 0 1 Y N N 6.294  16.998 15.753 -0.733 0.925  7.447  C17  EG3 28 
EG3 C18  C18  C 0 1 Y N N 7.200  16.580 14.759 -0.643 1.940  8.382  C18  EG3 29 
EG3 C19  C19  C 0 1 Y N N 8.072  17.526 14.187 -1.373 1.866  9.553  C19  EG3 30 
EG3 C20  C20  C 0 1 Y N N 8.034  18.806 14.599 -2.193 0.779  9.790  C20  EG3 31 
EG3 C21  C21  C 0 1 Y N N 7.129  19.225 15.595 -2.283 -0.234 8.855  C21  EG3 32 
EG3 C22  C22  C 0 1 Y N N 6.289  18.264 16.187 -1.557 -0.159 7.682  C22  EG3 33 
EG3 HN11 1HN1 H 0 0 N N N -5.632 -0.012 15.479 2.883  1.840  -8.819 HN11 EG3 34 
EG3 HN12 2HN1 H 0 0 N N N -5.543 -0.925 16.933 2.374  2.007  -7.226 HN12 EG3 35 
EG3 H2   H2   H 0 1 N N N -2.642 3.619  14.755 -2.500 2.063  -5.281 H2   EG3 36 
EG3 H3   H3   H 0 1 N N N -3.452 1.689  16.027 -1.201 2.249  -7.361 H3   EG3 37 
EG3 H5   H5   H 0 1 N N N -7.383 3.358  16.042 1.070  -1.194 -6.272 H5   EG3 38 
EG3 H6   H6   H 0 1 N N N -6.563 5.413  14.777 -0.213 -1.393 -4.183 H6   EG3 39 
EG3 HN2  HN2  H 0 1 N N N -1.890 5.274  13.971 -1.253 -1.431 -2.670 HN2  EG3 40 
EG3 H81  1H8  H 0 1 N N N -1.601 6.511  11.774 -3.780 -1.041 -1.471 H81  EG3 41 
EG3 H82  2H8  H 0 1 N N N -3.234 6.990  11.821 -2.599 0.000  -0.641 H82  EG3 42 
EG3 H91  1H9  H 0 1 N N N -1.559 8.868  12.255 -2.351 -3.018 -1.024 H91  EG3 43 
EG3 H92  2H9  H 0 1 N N N -2.856 8.793  13.369 -2.798 -2.197 0.490  H92  EG3 44 
EG3 H101 1H10 H 0 0 N N N -2.199 8.898  15.897 -0.585 -3.980 0.018  H101 EG3 45 
EG3 H102 2H10 H 0 0 N N N -0.548 8.837  16.149 -1.032 -3.159 1.533  H102 EG3 46 
EG3 H111 1H11 H 0 0 N N N -0.719 10.605 13.800 1.638  -2.886 0.082  H111 EG3 47 
EG3 H112 2H11 H 0 0 N N N -2.126 11.014 14.640 1.352  -3.837 1.558  H112 EG3 48 
EG3 H121 1H12 H 0 0 N N N 1.419  11.415 14.480 3.206  -1.667 1.171  H121 EG3 49 
EG3 H122 2H12 H 0 0 N N N 0.326  12.672 14.183 2.920  -2.619 2.648  H122 EG3 50 
EG3 H131 1H13 H 0 0 N N N 0.817  13.510 16.652 2.620  0.408  2.394  H131 EG3 51 
EG3 H132 2H13 H 0 0 N N N 2.053  12.380 16.714 3.972  -0.438 3.184  H132 EG3 52 
EG3 HN3  HN3  H 0 1 N N N 2.334  13.789 14.119 1.561  -1.326 4.355  HN3  EG3 53 
EG3 H15  H15  H 0 1 N N N 4.541  15.177 14.537 1.288  -0.699 6.654  H15  EG3 54 
EG3 HN41 1HN4 H 0 0 N N N 4.159  17.612 14.673 2.256  2.002  7.151  HN41 EG3 55 
EG3 HN42 2HN4 H 0 0 N N N 2.977  17.400 15.868 1.538  1.055  8.252  HN42 EG3 56 
EG3 H161 1H16 H 0 0 N N N 5.033  16.206 17.383 0.202  2.050  5.893  H161 EG3 57 
EG3 H162 2H16 H 0 0 N N N 5.892  14.988 16.574 -0.473 0.487  5.375  H162 EG3 58 
EG3 H18  H18  H 0 1 N N N 7.226  15.526 14.433 -0.003 2.789  8.197  H18  EG3 59 
EG3 H19  H19  H 0 1 N N N 8.798  17.259 13.401 -1.303 2.659  10.284 H19  EG3 60 
EG3 H20  H20  H 0 1 N N N 8.740  19.507 14.123 -2.763 0.721  10.706 H20  EG3 61 
EG3 H21  H21  H 0 1 N N N 7.079  20.282 15.904 -2.923 -1.084 9.040  H21  EG3 62 
EG3 H22  H22  H 0 1 N N N 5.605  18.510 17.016 -1.627 -0.951 6.951  H22  EG3 63 
# 
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 
EG3 S   O1   DOUB N N 1  
EG3 S   O2   DOUB N N 2  
EG3 S   N1   SING N N 3  
EG3 S   C4   SING N N 4  
EG3 N1  HN11 SING N N 5  
EG3 N1  HN12 SING N N 6  
EG3 C1  C2   DOUB Y N 7  
EG3 C1  C6   SING Y N 8  
EG3 C1  C7   SING N N 9  
EG3 C2  C3   SING Y N 10 
EG3 C2  H2   SING N N 11 
EG3 C3  C4   DOUB Y N 12 
EG3 C3  H3   SING N N 13 
EG3 C4  C5   SING Y N 14 
EG3 C5  C6   DOUB Y N 15 
EG3 C5  H5   SING N N 16 
EG3 C6  H6   SING N N 17 
EG3 C7  O3   DOUB N N 18 
EG3 C7  N2   SING N N 19 
EG3 N2  C8   SING N N 20 
EG3 N2  HN2  SING N N 21 
EG3 C8  C9   SING N N 22 
EG3 C8  H81  SING N N 23 
EG3 C8  H82  SING N N 24 
EG3 C9  O4   SING N N 25 
EG3 C9  H91  SING N N 26 
EG3 C9  H92  SING N N 27 
EG3 O4  C10  SING N N 28 
EG3 C10 C11  SING N N 29 
EG3 C10 H101 SING N N 30 
EG3 C10 H102 SING N N 31 
EG3 C11 O5   SING N N 32 
EG3 C11 H111 SING N N 33 
EG3 C11 H112 SING N N 34 
EG3 O5  C12  SING N N 35 
EG3 C12 C13  SING N N 36 
EG3 C12 H121 SING N N 37 
EG3 C12 H122 SING N N 38 
EG3 C13 N3   SING N N 39 
EG3 C13 H131 SING N N 40 
EG3 C13 H132 SING N N 41 
EG3 N3  C14  SING N N 42 
EG3 N3  HN3  SING N N 43 
EG3 C14 O6   DOUB N N 44 
EG3 C14 C15  SING N N 45 
EG3 C15 N4   SING N N 46 
EG3 C15 C16  SING N N 47 
EG3 C15 H15  SING N N 48 
EG3 N4  HN41 SING N N 49 
EG3 N4  HN42 SING N N 50 
EG3 C16 C17  SING N N 51 
EG3 C16 H161 SING N N 52 
EG3 C16 H162 SING N N 53 
EG3 C17 C18  DOUB Y N 54 
EG3 C17 C22  SING Y N 55 
EG3 C18 C19  SING Y N 56 
EG3 C18 H18  SING N N 57 
EG3 C19 C20  DOUB Y N 58 
EG3 C19 H19  SING N N 59 
EG3 C20 C21  SING Y N 60 
EG3 C20 H20  SING N N 61 
EG3 C21 C22  DOUB Y N 62 
EG3 C21 H21  SING N N 63 
EG3 C22 H22  SING N N 64 
# 
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 
EG3 SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)C(N)Cc2ccccc2                                                                                                                                              
EG3 InChI            InChI                1.02b InChI=1/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1/f/h25-26H,24H2 
EG3 InChIKey         InChI                1.02b QNZDHHNWUXIYOH-XIEOYCTGDQ                                                                                                                                                                          
EG3 SMILES_CANONICAL CACTVS               3.341 N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O                                                                                                                                       
EG3 SMILES           CACTVS               3.341 N[CH](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O                                                                                                                                         
EG3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)N                                                                                                                                       
EG3 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)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 
EG3 "SYSTEMATIC NAME" ACDLabs              10.04 N-{2-[2-(2-{[(4-sulfamoylphenyl)carbonyl]amino}ethoxy)ethoxy]ethyl}-L-phenylalaninamide       
EG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-[2-[2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]ethoxy]ethoxy]ethyl]-4-sulfamoyl-benzamide 
# 
