data_TNT
# 
_chem_comp.id                                    TNT 
_chem_comp.name                                  1,3-BIS(AMIDINOPHENOXY)PROPANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C17 H20 N4 O2" 
_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                        312.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TNT 
_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        1PRP 
_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 
TNT C1     C1     C 0 1 Y N N 10.314 24.935 5.872  -1.103 -0.000 3.491  C1     TNT 1  
TNT C2     C2     C 0 1 Y N N 11.354 24.131 5.499  -1.624 -0.000 4.778  C2     TNT 2  
TNT C3     C3     C 0 1 Y N N 12.104 24.432 4.348  -0.778 -0.000 5.866  C3     TNT 3  
TNT C4     C4     C 0 1 Y N N 11.831 25.528 3.535  0.603  -0.000 5.672  C4     TNT 4  
TNT C5     C5     C 0 1 Y N N 10.765 26.346 3.927  1.124  0.004  4.377  C5     TNT 5  
TNT C6     C6     C 0 1 Y N N 10.032 26.039 5.075  0.272  -0.000 3.294  C6     TNT 6  
TNT C7     C7     C 0 1 N N N 12.525 25.717 2.312  1.515  -0.000 6.837  C7     TNT 7  
TNT N1     N1     N 0 1 N N N 13.492 24.876 1.993  1.028  0.000  8.046  N1     TNT 8  
TNT N2     N2     N 0 1 N N N 12.166 26.691 1.431  2.880  -0.000 6.644  N2     TNT 9  
TNT "C1'"  "C1'"  C 0 1 Y N N 8.242  21.398 11.577 -1.116 -0.000 -3.482 "C1'"  TNT 10 
TNT "C2'"  "C2'"  C 0 1 Y N N 9.527  20.964 11.756 -1.642 -0.000 -4.768 "C2'"  TNT 11 
TNT "C3'"  "C3'"  C 0 1 Y N N 9.865  20.234 12.895 -0.800 -0.000 -5.859 "C3'"  TNT 12 
TNT "C4'"  "C4'"  C 0 1 Y N N 8.963  19.882 13.890 0.582  -0.000 -5.670 "C4'"  TNT 13 
TNT "C5'"  "C5'"  C 0 1 Y N N 7.640  20.311 13.711 1.107  0.000  -4.377 "C5'"  TNT 14 
TNT "C6'"  "C6'"  C 0 1 Y N N 7.298  21.071 12.554 0.259  0.005  -3.291 "C6'"  TNT 15 
TNT "C7'"  "C7'"  C 0 1 N N N 9.510  19.169 15.010 1.489  -0.000 -6.839 "C7'"  TNT 16 
TNT "N1'"  "N1'"  N 0 1 N N N 10.649 18.498 14.814 0.997  -0.001 -8.046 "N1'"  TNT 17 
TNT "N2'"  "N2'"  N 0 1 N N N 8.846  18.978 16.182 2.855  -0.000 -6.651 "N2'"  TNT 18 
TNT CA     CA     C 0 1 N N N 9.748  23.617 7.758  -1.117 -0.000 1.253  CA     TNT 19 
TNT O1     O1     O 0 1 N N N 9.498  24.714 6.930  -1.940 -0.000 2.421  O1     TNT 20 
TNT CB     CB     C 0 1 N N N 8.558  23.512 8.672  -2.003 -0.000 0.005  CB     TNT 21 
TNT "CA'"  "CA'"  C 0 1 N N N 8.994  22.588 9.739  -1.122 -0.000 -1.245 "CA'"  TNT 22 
TNT "O1'"  "O1'"  O 0 1 N N N 7.888  22.205 10.557 -1.949 -0.000 -2.410 "O1'"  TNT 23 
TNT H2     H2     H 0 1 N N N 11.585 23.249 6.119  -2.694 -0.000 4.927  H2     TNT 24 
TNT H3     H3     H 0 1 N N N 12.946 23.777 4.069  -1.184 -0.000 6.867  H3     TNT 25 
TNT H5     H5     H 0 1 N N N 10.501 27.235 3.329  2.193  0.004  4.224  H5     TNT 26 
TNT H6     H6     H 0 1 N N N 9.194  26.696 5.364  0.673  0.000  2.292  H6     TNT 27 
TNT HN1    1HN    H 0 1 N N N 13.302 23.904 2.239  0.067  0.000  8.182  HN1    TNT 28 
TNT HN2    2HN    H 0 1 N N N 12.664 26.826 0.551  3.477  -0.000 7.408  HN2    TNT 29 
TNT HN3    3HN    H 0 1 N N N 12.164 27.580 1.930  3.242  -0.005 5.745  HN3    TNT 30 
TNT "H2'"  "H2'"  H 0 1 N N N 10.283 21.200 10.989 -2.712 -0.000 -4.913 "H2'"  TNT 31 
TNT "H3'"  "H3'"  H 0 1 N N N 10.913 19.914 13.016 -1.210 -0.000 -6.858 "H3'"  TNT 32 
TNT "H5'"  "H5'"  H 0 1 N N N 6.880  20.054 14.468 2.177  -0.000 -4.228 "H5'"  TNT 33 
TNT "H6'"  "H6'"  H 0 1 N N N 6.261  21.419 12.409 0.665  0.005  -2.290 "H6'"  TNT 34 
TNT "HN'1" "1HN'" H 0 0 N N N 10.640 17.489 14.963 1.592  -0.002 -8.812 "HN'1" TNT 35 
TNT "HN'2" "2HN'" H 0 0 N N N 9.234  18.471 16.977 3.449  -0.001 -7.417 "HN'2" TNT 36 
TNT "HN'3" "3HN'" H 0 0 N N N 7.953  18.540 15.954 3.221  -0.000 -5.753 "HN'3" TNT 37 
TNT HA1    1HA    H 0 1 N N N 9.965  22.677 7.199  -0.487 0.889  1.252  HA1    TNT 38 
TNT HA2    2HA    H 0 1 N N N 10.721 23.679 8.298  -0.488 -0.890 1.252  HA2    TNT 39 
TNT HB1    1HB    H 0 1 N N N 8.181  24.493 9.044  -2.632 -0.890 0.007  HB1    TNT 40 
TNT HB2    2HB    H 0 1 N N N 7.616  23.205 8.160  -2.632 0.890  0.007  HB2    TNT 41 
TNT "HA'1" "1HA'" H 0 0 N N N 9.528  21.701 9.325  -0.492 0.889  -1.246 "HA'1" TNT 42 
TNT "HA'2" "2HA'" H 0 0 N N N 9.826  23.018 10.343 -0.492 -0.890 -1.246 "HA'2" TNT 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 
TNT C1    C2     DOUB Y N 1  
TNT C1    C6     SING Y N 2  
TNT C1    O1     SING N N 3  
TNT C2    C3     SING Y N 4  
TNT C2    H2     SING N N 5  
TNT C3    C4     DOUB Y N 6  
TNT C3    H3     SING N N 7  
TNT C4    C5     SING Y N 8  
TNT C4    C7     SING N N 9  
TNT C5    C6     DOUB Y N 10 
TNT C5    H5     SING N N 11 
TNT C6    H6     SING N N 12 
TNT C7    N1     DOUB N N 13 
TNT C7    N2     SING N N 14 
TNT N1    HN1    SING N N 15 
TNT N2    HN2    SING N N 16 
TNT N2    HN3    SING N N 17 
TNT "C1'" "C2'"  DOUB Y N 18 
TNT "C1'" "C6'"  SING Y N 19 
TNT "C1'" "O1'"  SING N N 20 
TNT "C2'" "C3'"  SING Y N 21 
TNT "C2'" "H2'"  SING N N 22 
TNT "C3'" "C4'"  DOUB Y N 23 
TNT "C3'" "H3'"  SING N N 24 
TNT "C4'" "C5'"  SING Y N 25 
TNT "C4'" "C7'"  SING N N 26 
TNT "C5'" "C6'"  DOUB Y N 27 
TNT "C5'" "H5'"  SING N N 28 
TNT "C6'" "H6'"  SING N N 29 
TNT "C7'" "N1'"  DOUB N N 30 
TNT "C7'" "N2'"  SING N N 31 
TNT "N1'" "HN'1" SING N N 32 
TNT "N2'" "HN'2" SING N N 33 
TNT "N2'" "HN'3" SING N N 34 
TNT CA    O1     SING N N 35 
TNT CA    CB     SING N N 36 
TNT CA    HA1    SING N N 37 
TNT CA    HA2    SING N N 38 
TNT CB    "CA'"  SING N N 39 
TNT CB    HB1    SING N N 40 
TNT CB    HB2    SING N N 41 
TNT "CA'" "O1'"  SING N N 42 
TNT "CA'" "HA'1" SING N N 43 
TNT "CA'" "HA'2" SING N N 44 
# 
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 
TNT SMILES           ACDLabs              10.04 O(c1ccc(cc1)C(=[N@H])N)CCCOc2ccc(C(=[N@H])N)cc2                                                                                                             
TNT InChI            InChI                1.02b InChI=1/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)/f/h18,20H,19,21H2/b18-16-,20-17+ 
TNT InChIKey         InChI                1.02b WTFXJFJYEJZMFO-MQGMFQELDB                                                                                                                                   
TNT SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1                                                                                                                       
TNT SMILES           CACTVS               3.341 NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1                                                                                                                       
TNT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=N)N)OCCCOc2ccc(cc2)C(=N)N                                                                                                                       
TNT SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=N)N)OCCCOc2ccc(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 
TNT "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-[propane-1,3-diylbis(oxy)]dibenzenecarboximidamide"   
TNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide 
# 
