data_EG1
# 
_chem_comp.id                                    EG1 
_chem_comp.name                                  AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H24 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                        388.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EG1 
_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        1CNW 
_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 
EG1 S    S    S 0 1 N N N -6.033 0.959  17.096 1.515  -0.189 -6.415 S    EG1 1  
EG1 O1   O1   O 0 1 N N N -5.571 0.959  18.438 1.565  -1.607 -6.493 O1   EG1 2  
EG1 O2   O2   O 0 1 N N N -7.466 1.084  17.025 1.100  0.678  -7.461 O2   EG1 3  
EG1 N1   N1   N 0 1 N N N -5.465 -0.167 16.389 3.046  0.294  -6.011 N1   EG1 4  
EG1 C1   C1   C 0 1 Y N N -4.663 4.420  14.623 -1.177 0.753  -2.895 C1   EG1 5  
EG1 C2   C2   C 0 1 Y N N -3.755 3.336  14.906 -0.983 1.700  -3.902 C2   EG1 6  
EG1 C3   C3   C 0 1 Y N N -4.213 2.252  15.683 -0.161 1.407  -4.971 C3   EG1 7  
EG1 C4   C4   C 0 1 Y N N -5.513 2.252  16.248 0.468  0.177  -5.046 C4   EG1 8  
EG1 C5   C5   C 0 1 Y N N -6.361 3.336  15.895 0.280  -0.765 -4.051 C5   EG1 9  
EG1 C6   C6   C 0 1 Y N N -5.945 4.420  15.118 -0.534 -0.482 -2.974 C6   EG1 10 
EG1 C7   C7   C 0 1 N N N -4.247 5.546  13.846 -2.056 1.061  -1.747 C7   EG1 11 
EG1 O3   O3   O 0 1 N N N -4.942 6.505  13.563 -2.611 2.140  -1.678 O3   EG1 12 
EG1 N2   N2   N 0 1 N N N -3.027 5.546  13.422 -2.242 0.145  -0.776 N2   EG1 13 
EG1 C8   C8   C 0 1 N N N -2.421 6.589  12.574 -3.113 0.449  0.361  C8   EG1 14 
EG1 C9   C9   C 0 1 N N N -2.203 7.923  13.210 -3.150 -0.749 1.310  C9   EG1 15 
EG1 O4   O4   O 0 1 N N N -1.137 7.798  14.199 -1.830 -1.025 1.782  O4   EG1 16 
EG1 C10  C10  C 0 1 N N N -1.431 8.674  15.329 -1.931 -2.149 2.658  C10  EG1 17 
EG1 C11  C11  C 0 1 N N N -0.997 10.050 14.976 -0.543 -2.499 3.201  C11  EG1 18 
EG1 O5   O5   O 0 1 N N N -1.597 11.029 15.844 -0.017 -1.381 3.918  O5   EG1 19 
EG1 C12  C12  C 0 1 N N N -1.140 12.304 15.408 1.272  -1.768 4.397  C12  EG1 20 
EG1 C13  C13  C 0 1 N N N 0.111  12.183 14.699 1.895  -0.609 5.179  C13  EG1 21 
EG1 N3   N3   N 0 1 N N N 0.910  13.375 14.932 1.034  -0.268 6.314  N3   EG1 22 
EG1 C14  C14  C 0 1 N N N 2.178  13.291 14.226 1.384  0.730  7.149  C14  EG1 23 
EG1 O6   O6   O 0 1 N N N 2.525  12.227 13.744 2.412  1.345  6.960  O6   EG1 24 
EG1 C15  C15  C 0 1 N N N 3.013  14.600 14.091 0.499  1.081  8.317  C15  EG1 25 
EG1 N4   N4   N 0 1 N N N 2.197  15.669 14.776 1.097  2.193  9.067  N4   EG1 26 
EG1 HN11 1HN1 H 0 0 N N N -5.797 -0.167 15.424 3.775  0.175  -6.640 HN11 EG1 27 
EG1 HN12 2HN1 H 0 0 N N N -5.651 -1.051 16.860 3.215  0.695  -5.144 HN12 EG1 28 
EG1 H2   H2   H 0 1 N N N -2.717 3.336  14.530 -1.475 2.660  -3.845 H2   EG1 29 
EG1 H3   H3   H 0 1 N N N -3.544 1.391  15.851 -0.010 2.138  -5.751 H3   EG1 30 
EG1 H5   H5   H 0 1 N N N -7.406 3.336  16.245 0.774  -1.722 -4.116 H5   EG1 31 
EG1 H6   H6   H 0 1 N N N -6.619 5.264  14.898 -0.680 -1.219 -2.198 H6   EG1 32 
EG1 HN2  HN2  H 0 1 N N N -2.538 4.716  13.759 -1.799 -0.716 -0.831 HN2  EG1 33 
EG1 H81  1H8  H 0 1 N N N -1.460 6.215  12.148 -4.120 0.660  0.002  H81  EG1 34 
EG1 H82  2H8  H 0 1 N N N -3.022 6.711  11.643 -2.726 1.320  0.891  H82  EG1 35 
EG1 H91  1H9  H 0 1 N N N -2.000 8.725  12.462 -3.536 -1.620 0.780  H91  EG1 36 
EG1 H92  2H9  H 0 1 N N N -3.138 8.348  13.641 -3.798 -0.522 2.157  H92  EG1 37 
EG1 H101 1H10 H 0 0 N N N -2.500 8.627  15.641 -2.332 -3.002 2.111  H101 EG1 38 
EG1 H102 2H10 H 0 0 N N N -0.979 8.312  16.282 -2.594 -1.905 3.488  H102 EG1 39 
EG1 H111 1H11 H 0 0 N N N 0.114  10.138 14.967 0.119  -2.744 2.371  H111 EG1 40 
EG1 H112 2H11 H 0 0 N N N -1.196 10.278 13.903 -0.620 -3.356 3.870  H112 EG1 41 
EG1 H121 1H12 H 0 0 N N N -1.910 12.833 14.799 1.912  -2.022 3.552  H121 EG1 42 
EG1 H122 2H12 H 0 0 N N N -1.067 13.028 16.252 1.172  -2.635 5.051  H122 EG1 43 
EG1 H131 1H13 H 0 0 N N N 0.658  11.248 14.963 1.995  0.256  4.525  H131 EG1 44 
EG1 H132 2H13 H 0 0 N N N -0.036 11.977 13.613 2.878  -0.905 5.544  H132 EG1 45 
EG1 HN3  HN3  H 0 1 N N N 0.620  14.162 15.511 0.212  -0.761 6.465  HN3  EG1 46 
EG1 H151 1H15 H 0 0 N N N 4.053  14.510 14.481 0.399  0.214  8.970  H151 EG1 47 
EG1 H152 2H15 H 0 0 N N N 3.288  14.850 13.039 -0.483 1.376  7.952  H152 EG1 48 
EG1 HN41 1HN4 H 0 0 N N N 2.743  16.525 14.687 0.474  2.393  9.835  HN41 EG1 49 
EG1 HN42 2HN4 H 0 0 N N N 1.945  15.440 15.737 1.953  1.844  9.472  HN42 EG1 50 
# 
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 
EG1 S   O1   DOUB N N 1  
EG1 S   O2   DOUB N N 2  
EG1 S   N1   SING N N 3  
EG1 S   C4   SING N N 4  
EG1 N1  HN11 SING N N 5  
EG1 N1  HN12 SING N N 6  
EG1 C1  C2   DOUB Y N 7  
EG1 C1  C6   SING Y N 8  
EG1 C1  C7   SING N N 9  
EG1 C2  C3   SING Y N 10 
EG1 C2  H2   SING N N 11 
EG1 C3  C4   DOUB Y N 12 
EG1 C3  H3   SING N N 13 
EG1 C4  C5   SING Y N 14 
EG1 C5  C6   DOUB Y N 15 
EG1 C5  H5   SING N N 16 
EG1 C6  H6   SING N N 17 
EG1 C7  O3   DOUB N N 18 
EG1 C7  N2   SING N N 19 
EG1 N2  C8   SING N N 20 
EG1 N2  HN2  SING N N 21 
EG1 C8  C9   SING N N 22 
EG1 C8  H81  SING N N 23 
EG1 C8  H82  SING N N 24 
EG1 C9  O4   SING N N 25 
EG1 C9  H91  SING N N 26 
EG1 C9  H92  SING N N 27 
EG1 O4  C10  SING N N 28 
EG1 C10 C11  SING N N 29 
EG1 C10 H101 SING N N 30 
EG1 C10 H102 SING N N 31 
EG1 C11 O5   SING N N 32 
EG1 C11 H111 SING N N 33 
EG1 C11 H112 SING N N 34 
EG1 O5  C12  SING N N 35 
EG1 C12 C13  SING N N 36 
EG1 C12 H121 SING N N 37 
EG1 C12 H122 SING N N 38 
EG1 C13 N3   SING N N 39 
EG1 C13 H131 SING N N 40 
EG1 C13 H132 SING N N 41 
EG1 N3  C14  SING N N 42 
EG1 N3  HN3  SING N N 43 
EG1 C14 O6   DOUB N N 44 
EG1 C14 C15  SING N N 45 
EG1 C15 N4   SING N N 46 
EG1 C15 H151 SING N N 47 
EG1 C15 H152 SING N N 48 
EG1 N4  HN41 SING N N 49 
EG1 N4  HN42 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 
EG1 SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(C(=O)NCCOCCOCCNC(=O)CN)cc1                                                                                                                  
EG1 InChI            InChI                1.02b InChI=1/C15H24N4O6S/c16-11-14(20)18-5-7-24-9-10-25-8-6-19-15(21)12-1-3-13(4-2-12)26(17,22)23/h1-4H,5-11,16H2,(H,18,20)(H,19,21)(H2,17,22,23)/f/h18-19H,17H2 
EG1 InChIKey         InChI                1.02b OIKKGRHOXPAPMW-CYGWQOGRCX                                                                                                                                   
EG1 SMILES_CANONICAL CACTVS               3.341 NCC(=O)NCCOCCOCCNC(=O)c1ccc(cc1)[S](N)(=O)=O                                                                                                                
EG1 SMILES           CACTVS               3.341 NCC(=O)NCCOCCOCCNC(=O)c1ccc(cc1)[S](N)(=O)=O                                                                                                                
EG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCOCCOCCNC(=O)CN)S(=O)(=O)N                                                                                                                  
EG1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCOCCOCCNC(=O)CN)S(=O)(=O)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 
EG1 "SYSTEMATIC NAME" ACDLabs              10.04 N-(2-{2-[2-(glycylamino)ethoxy]ethoxy}ethyl)-4-sulfamoylbenzamide           
EG1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-[2-[2-(2-aminoethanoylamino)ethoxy]ethoxy]ethyl]-4-sulfamoyl-benzamide 
# 
