data_DID
# 
_chem_comp.id                                    DID 
_chem_comp.name                                  "4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-17 
_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                        354.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DID 
_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        1RPW 
_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 
DID C4     C4     C 0 1 Y N N -73.010 -42.917 8.496  0.086  -0.000 7.849   C4     DID 1  
DID C5     C5     C 0 1 Y N N -71.675 -43.154 8.601  -1.297 -0.000 7.668   C5     DID 2  
DID C6     C6     C 0 1 Y N N -70.843 -43.433 7.377  -1.823 0.000  6.394   C6     DID 3  
DID C1     C1     C 0 1 Y N N -71.430 -43.452 6.140  -0.978 -0.000 5.292   C1     DID 4  
DID C2     C2     C 0 1 Y N N -72.900 -43.186 6.046  0.399  -0.000 5.469   C2     DID 5  
DID C3     C3     C 0 1 Y N N -73.638 -42.938 7.149  0.932  0.004  6.739   C3     DID 6  
DID C9     C9     C 0 1 N N N -73.847 -42.641 9.705  0.654  -0.000 9.215   C9     DID 7  
DID N1     N1     N 0 1 N N N -74.061 -43.647 10.696 2.021  -0.000 9.392   N1     DID 8  
DID N2     N2     N 0 1 N N N -74.388 -41.515 9.881  -0.136 0.000  10.250  N2     DID 9  
DID O1     O1     O 0 1 N N N -70.714 -43.719 4.904  -1.500 0.000  4.038   O1     DID 10 
DID C7     C7     C 0 1 N N N -69.283 -43.985 4.993  -0.396 -0.000 3.131   C7     DID 11 
DID C8     C8     C 0 1 N N N -68.687 -44.269 3.558  -0.917 0.000  1.693   C8     DID 12 
DID C10    C10    C 0 1 N N N -67.163 -44.553 3.703  0.264  -0.000 0.722   C10    DID 13 
DID C11    C11    C 0 1 N N N -66.381 -44.871 2.368  -0.257 0.000  -0.716  C11    DID 14 
DID "C8'"  "C8'"  C 0 1 N N N -64.914 -45.089 2.856  0.925  -0.000 -1.687  "C8'"  DID 15 
DID "C7'"  "C7'"  C 0 1 N N N -63.784 -45.416 1.821  0.403  0.000  -3.125  "C7'"  DID 16 
DID "O1'"  "O1'"  O 0 1 N N N -62.626 -45.497 2.711  1.507  -0.000 -4.032  "O1'"  DID 17 
DID "C1'"  "C1'"  C 0 1 Y N N -61.298 -45.733 2.230  0.986  0.000  -5.286  "C1'"  DID 18 
DID "C6'"  "C6'"  C 0 1 Y N N -60.331 -45.784 3.180  -0.391 -0.005 -5.463  "C6'"  DID 19 
DID "C5'"  "C5'"  C 0 1 Y N N -58.909 -46.008 2.826  -0.924 -0.000 -6.734  "C5'"  DID 20 
DID "C4'"  "C4'"  C 0 1 Y N N -58.548 -46.171 1.537  -0.078 0.000  -7.843  "C4'"  DID 21 
DID "C3'"  "C3'"  C 0 1 Y N N -59.603 -46.120 0.454  1.305  0.000  -7.662  "C3'"  DID 22 
DID "C2'"  "C2'"  C 0 1 Y N N -60.915 -45.913 0.781  1.831  -0.000 -6.388  "C2'"  DID 23 
DID "C9'"  "C9'"  C 0 1 N N N -57.119 -46.391 1.212  -0.647 0.000  -9.209  "C9'"  DID 24 
DID "N1'"  "N1'"  N 0 1 N N N -56.753 -46.548 0.003  -2.013 0.000  -9.387  "N1'"  DID 25 
DID "N2'"  "N2'"  N 0 1 N N N -56.160 -46.431 2.240  0.144  0.001  -10.244 "N2'"  DID 26 
DID H5     H5     H 0 1 N N N -71.285 -43.121 9.632  -1.955 -0.000 8.524   H5     DID 27 
DID H6     H6     H 0 1 N N N -69.758 -43.632 7.387  -2.894 0.000  6.253   H6     DID 28 
DID H2     H2     H 0 1 N N N -73.475 -43.172 5.105  1.053  0.000  4.609   H2     DID 29 
DID H3     H3     H 0 1 N N N -74.710 -42.760 6.958  2.003  0.004  6.876   H3     DID 30 
DID HN11   1HN1   H 0 0 N N N -73.150 -43.981 11.011 2.394  -0.000 10.288  HN11   DID 31 
DID HN12   2HN1   H 0 0 N N N -74.632 -43.459 11.520 2.610  -0.005 8.622   HN12   DID 32 
DID HN2    HN2    H 0 1 N N N -73.818 -40.681 9.739  -1.098 0.000  10.125  HN2    DID 33 
DID H71    1H7    H 0 1 N N N -69.057 -44.811 5.708  0.211  0.889  3.298   H71    DID 34 
DID H72    2H7    H 0 1 N N N -68.739 -43.163 5.514  0.210  -0.890 3.298   H72    DID 35 
DID H81    1H8    H 0 1 N N N -68.902 -43.448 2.835  -1.524 -0.889 1.526   H81    DID 36 
DID H82    2H8    H 0 1 N N N -69.226 -45.087 3.025  -1.524 0.890  1.526   H82    DID 37 
DID H101   1H10   H 0 0 N N N -67.001 -45.375 4.439  0.871  0.889  0.888   H101   DID 38 
DID H102   2H10   H 0 0 N N N -66.671 -43.706 4.235  0.871  -0.890 0.888   H102   DID 39 
DID H111   1H11   H 0 0 N N N -66.494 -44.101 1.570  -0.864 -0.889 -0.882  H111   DID 40 
DID H112   2H11   H 0 0 N N N -66.802 -45.715 1.774  -0.863 0.890  -0.882  H112   DID 41 
DID "H8'1" "1H8'" H 0 0 N N N -64.917 -45.884 3.638  1.532  0.889  -1.521  "H8'1" DID 42 
DID "H8'2" "2H8'" H 0 0 N N N -64.603 -44.196 3.447  1.531  -0.890 -1.521  "H8'2" DID 43 
DID "H7'1" "1H7'" H 0 0 N N N -63.689 -44.704 0.968  -0.203 -0.889 -3.292  "H7'1" DID 44 
DID "H7'2" "2H7'" H 0 0 N N N -63.962 -46.309 1.177  -0.202 0.890  -3.292  "H7'2" DID 45 
DID "H6'"  "H6'"  H 0 1 N N N -60.692 -45.647 4.213  -1.046 -0.005 -4.604  "H6'"  DID 46 
DID "H5'"  "H5'"  H 0 1 N N N -58.082 -46.055 3.555  -1.996 0.000  -6.870  "H5'"  DID 47 
DID "H3'"  "H3'"  H 0 1 N N N -59.406 -46.239 -0.625 1.962  0.000  -8.519  "H3'"  DID 48 
DID "H2'"  "H2'"  H 0 1 N N N -61.618 -45.893 -0.068 2.902  -0.000 -6.247  "H2'"  DID 49 
DID "H1'1" "1H1'" H 0 0 N N N -57.087 -45.751 -0.539 -2.386 0.001  -10.282 "H1'1" DID 50 
DID "H1'2" "2H1'" H 0 0 N N N -55.769 -46.699 -0.221 -2.603 0.000  -8.616  "H1'2" DID 51 
DID H1     H1     H 0 1 N N N -55.837 -47.048 1.495  -0.228 0.002  -11.140 H1     DID 52 
# 
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 
DID C4    C5     DOUB Y N 1  
DID C4    C3     SING Y N 2  
DID C4    C9     SING N N 3  
DID C5    C6     SING Y N 4  
DID C5    H5     SING N N 5  
DID C6    C1     DOUB Y N 6  
DID C6    H6     SING N N 7  
DID C1    C2     SING Y N 8  
DID C1    O1     SING N N 9  
DID C2    C3     DOUB Y N 10 
DID C2    H2     SING N N 11 
DID C3    H3     SING N N 12 
DID C9    N1     SING N N 13 
DID C9    N2     DOUB N N 14 
DID N1    HN11   SING N N 15 
DID N1    HN12   SING N N 16 
DID N2    HN2    SING N N 17 
DID O1    C7     SING N N 18 
DID C7    C8     SING N N 19 
DID C7    H71    SING N N 20 
DID C7    H72    SING N N 21 
DID C8    C10    SING N N 22 
DID C8    H81    SING N N 23 
DID C8    H82    SING N N 24 
DID C10   C11    SING N N 25 
DID C10   H101   SING N N 26 
DID C10   H102   SING N N 27 
DID C11   "C8'"  SING N N 28 
DID C11   H111   SING N N 29 
DID C11   H112   SING N N 30 
DID "C8'" "C7'"  SING N N 31 
DID "C8'" "H8'1" SING N N 32 
DID "C8'" "H8'2" SING N N 33 
DID "C7'" "O1'"  SING N N 34 
DID "C7'" "H7'1" SING N N 35 
DID "C7'" "H7'2" SING N N 36 
DID "O1'" "C1'"  SING N N 37 
DID "C1'" "C6'"  DOUB Y N 38 
DID "C1'" "C2'"  SING Y N 39 
DID "C6'" "C5'"  SING Y N 40 
DID "C6'" "H6'"  SING N N 41 
DID "C5'" "C4'"  DOUB Y N 42 
DID "C5'" "H5'"  SING N N 43 
DID "C4'" "C3'"  SING Y N 44 
DID "C4'" "C9'"  SING N N 45 
DID "C3'" "C2'"  DOUB Y N 46 
DID "C3'" "H3'"  SING N N 47 
DID "C2'" "H2'"  SING N N 48 
DID "C9'" "N1'"  SING N N 49 
DID "C9'" "N2'"  DOUB N N 50 
DID "N1'" "H1'1" SING N N 51 
DID "N1'" "H1'2" SING N N 52 
DID "N2'" H1     SING N N 53 
# 
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 
DID SMILES           ACDLabs              10.04 O(c1ccc(cc1)C(=[N@H])N)CCCCCCOc2ccc(C(=[N@H])N)cc2                                                                                                                      
DID InChI            InChI                1.02b InChI=1/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)/f/h21,23H,22,24H2/b21-19-,23-20+ 
DID InChIKey         InChI                1.02b OQLKNTOKMBVBKV-QEJGLJQMDW                                                                                                                                               
DID SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1                                                                                                                                
DID SMILES           CACTVS               3.341 NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1                                                                                                                                
DID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N                                                                                                                                
DID SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=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 
DID "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-[hexane-1,6-diylbis(oxy)]dibenzenecarboximidamide"   
DID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide 
# 
