data_EG2
# 
_chem_comp.id                                    EG2 
_chem_comp.name                                  "AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H21 N3 O5 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                    2011-06-04 
_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                        331.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EG2 
_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        1CNX 
_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 
EG2 S    S    S 0 1 N N N -5.990 0.917  17.096 1.221  -0.212 -5.193 S    EG2 1  
EG2 O1   O1   O 0 1 N N N -5.510 0.917  18.367 1.736  -1.533 -5.098 O1   EG2 2  
EG2 O2   O2   O 0 1 N N N -7.448 0.959  16.954 0.458  0.296  -6.278 O2   EG2 3  
EG2 N1   N1   N 0 1 N N N -5.337 -0.209 16.389 2.531  0.791  -5.053 N1   EG2 4  
EG2 C1   C1   C 0 1 Y N N -4.706 4.378  14.623 -1.339 0.378  -1.502 C1   EG2 5  
EG2 C2   C2   C 0 1 Y N N -3.755 3.378  14.906 -1.553 1.162  -2.637 C2   EG2 6  
EG2 C3   C3   C 0 1 Y N N -4.213 2.293  15.683 -0.770 0.977  -3.757 C3   EG2 7  
EG2 C4   C4   C 0 1 Y N N -5.538 2.210  16.177 0.226  0.017  -3.758 C4   EG2 8  
EG2 C5   C5   C 0 1 Y N N -6.428 3.253  15.824 0.443  -0.762 -2.636 C5   EG2 9  
EG2 C6   C6   C 0 1 Y N N -6.012 4.337  15.047 -0.329 -0.583 -1.507 C6   EG2 10 
EG2 C7   C7   C 0 1 N N N -4.314 5.504  13.775 -2.175 0.572  -0.298 C7   EG2 11 
EG2 O3   O3   O 0 1 N N N -4.991 6.422  13.422 -3.051 1.414  -0.295 O3   EG2 12 
EG2 N2   N2   N 0 1 N N N -2.965 5.546  13.351 -1.965 -0.186 0.795  N2   EG2 13 
EG2 C8   C8   C 0 1 N N N -2.446 6.589  12.504 -2.794 0.004  1.989  C8   EG2 14 
EG2 C9   C9   C 0 1 N N N -2.209 7.923  13.069 -2.352 -0.974 3.078  C9   EG2 15 
EG2 O4   O4   O 0 1 N N N -1.307 7.881  14.199 -0.982 -0.736 3.406  O4   EG2 16 
EG2 C10  C10  C 0 1 N N N -1.486 9.007  15.047 -0.631 -1.676 4.423  C10  EG2 17 
EG2 C11  C11  C 0 1 N N N -0.381 10.008 14.906 0.831  -1.474 4.822  C11  EG2 18 
EG2 O5   O5   O 0 1 N N N -0.817 11.262 15.502 1.010  -0.146 5.319  O5   EG2 19 
EG2 C12  C12  C 0 1 N N N -0.164 12.298 14.809 2.389  -0.020 5.673  C12  EG2 20 
EG2 C13  C13  C 0 1 N N N 0.149  13.385 15.705 2.650  1.386  6.215  C13  EG2 21 
EG2 N3   N3   N 0 1 N N N 0.389  14.615 14.972 1.816  1.615  7.403  N3   EG2 22 
EG2 HN11 1HN1 H 0 0 N N N -5.697 -0.209 15.434 3.204  0.810  -5.752 HN11 EG2 23 
EG2 HN12 2HN1 H 0 0 N N N -5.456 -1.104 16.863 2.625  1.359  -4.273 HN12 EG2 24 
EG2 H2   H2   H 0 1 N N N -2.715 3.440  14.541 -2.331 1.911  -2.639 H2   EG2 25 
EG2 H3   H3   H 0 1 N N N -3.507 1.477  15.913 -0.934 1.583  -4.636 H3   EG2 26 
EG2 H5   H5   H 0 1 N N N -7.476 3.220  16.164 1.223  -1.510 -2.642 H5   EG2 27 
EG2 H6   H6   H 0 1 N N N -6.705 5.149  14.772 -0.157 -1.193 -0.632 H6   EG2 28 
EG2 HN2  HN2  H 0 1 N N N -2.345 4.799  13.666 -1.266 -0.858 0.793  HN2  EG2 29 
EG2 H81  1H8  H 0 1 N N N -1.502 6.228  12.031 -3.839 -0.176 1.738  H81  EG2 30 
EG2 H82  2H8  H 0 1 N N N -3.111 6.691  11.615 -2.679 1.026  2.350  H82  EG2 31 
EG2 H91  1H9  H 0 1 N N N -1.848 8.634  12.289 -2.467 -1.996 2.716  H91  EG2 32 
EG2 H92  2H9  H 0 1 N N N -3.168 8.425  13.335 -2.968 -0.832 3.966  H92  EG2 33 
EG2 H101 1H10 H 0 0 N N N -2.481 9.481  14.881 -0.768 -2.689 4.044  H101 EG2 34 
EG2 H102 2H10 H 0 0 N N N -1.612 8.694  16.109 -1.269 -1.525 5.294  H102 EG2 35 
EG2 H111 1H11 H 0 0 N N N 0.583  9.644  15.331 1.469  -1.625 3.951  H111 EG2 36 
EG2 H112 2H11 H 0 0 N N N -0.045 10.129 13.849 1.099  -2.191 5.598  H112 EG2 37 
EG2 H121 1H12 H 0 0 N N N 0.740  11.930 14.270 3.007  -0.190 4.791  H121 EG2 38 
EG2 H122 2H12 H 0 0 N N N -0.753 12.643 13.927 2.637  -0.756 6.437  H122 EG2 39 
EG2 H131 1H13 H 0 0 N N N -0.640 13.517 16.481 2.402  2.122  5.450  H131 EG2 40 
EG2 H132 2H13 H 0 0 N N N 1.004  13.132 16.373 3.701  1.482  6.485  H132 EG2 41 
EG2 HN31 1HN3 H 0 0 N N N 0.610  15.383 15.605 2.020  2.549  7.724  HN31 EG2 42 
EG2 HN32 2HN3 H 0 0 N N N -0.393 14.846 14.360 0.858  1.619  7.088  HN32 EG2 43 
# 
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 
EG2 S   O1   DOUB N N 1  
EG2 S   O2   DOUB N N 2  
EG2 S   N1   SING N N 3  
EG2 S   C4   SING N N 4  
EG2 N1  HN11 SING N N 5  
EG2 N1  HN12 SING N N 6  
EG2 C1  C2   DOUB Y N 7  
EG2 C1  C6   SING Y N 8  
EG2 C1  C7   SING N N 9  
EG2 C2  C3   SING Y N 10 
EG2 C2  H2   SING N N 11 
EG2 C3  C4   DOUB Y N 12 
EG2 C3  H3   SING N N 13 
EG2 C4  C5   SING Y N 14 
EG2 C5  C6   DOUB Y N 15 
EG2 C5  H5   SING N N 16 
EG2 C6  H6   SING N N 17 
EG2 C7  O3   DOUB N N 18 
EG2 C7  N2   SING N N 19 
EG2 N2  C8   SING N N 20 
EG2 N2  HN2  SING N N 21 
EG2 C8  C9   SING N N 22 
EG2 C8  H81  SING N N 23 
EG2 C8  H82  SING N N 24 
EG2 C9  O4   SING N N 25 
EG2 C9  H91  SING N N 26 
EG2 C9  H92  SING N N 27 
EG2 O4  C10  SING N N 28 
EG2 C10 C11  SING N N 29 
EG2 C10 H101 SING N N 30 
EG2 C10 H102 SING N N 31 
EG2 C11 O5   SING N N 32 
EG2 C11 H111 SING N N 33 
EG2 C11 H112 SING N N 34 
EG2 O5  C12  SING N N 35 
EG2 C12 C13  SING N N 36 
EG2 C12 H121 SING N N 37 
EG2 C12 H122 SING N N 38 
EG2 C13 N3   SING N N 39 
EG2 C13 H131 SING N N 40 
EG2 C13 H132 SING N N 41 
EG2 N3  HN31 SING N N 42 
EG2 N3  HN32 SING N N 43 
# 
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 
EG2 SMILES           ACDLabs              10.04 "O=S(=O)(N)c1ccc(C(=O)NCCOCCOCCN)cc1"                                                                                      
EG2 SMILES_CANONICAL CACTVS               3.341 "NCCOCCOCCNC(=O)c1ccc(cc1)[S](N)(=O)=O"                                                                                    
EG2 SMILES           CACTVS               3.341 "NCCOCCOCCNC(=O)c1ccc(cc1)[S](N)(=O)=O"                                                                                    
EG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCCOCCOCCN)S(=O)(=O)N"                                                                                      
EG2 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCCOCCOCCN)S(=O)(=O)N"                                                                                      
EG2 InChI            InChI                1.03  "InChI=1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)" 
EG2 InChIKey         InChI                1.03  QGGYVKRXFQLYQD-UHFFFAOYSA-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 
EG2 "SYSTEMATIC NAME" ACDLabs              10.04 "N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide"  
EG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EG2 "Create component"  1999-07-08 RCSB 
EG2 "Modify descriptor" 2011-06-04 RCSB 
# 
