data_DIM
# 
_chem_comp.id                                    DIM 
_chem_comp.name                                  "DIIMIDAZOLE LEXITROPSIN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C14 H20 N9 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        362.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DIM 
_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        334D 
_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 
DIM O1   O1   O 0 1 N N N 9.239  14.536 15.228 7.757  -1.927 0.000  O1   DIM 1  
DIM C1   C1   C 0 1 N N N 10.042 13.768 14.767 7.032  -2.899 0.005  C1   DIM 2  
DIM N1   N1   N 0 1 N N N 11.050 13.982 14.004 5.693  -2.741 0.006  N1   DIM 3  
DIM C2   C2   C 0 1 Y N N 11.380 15.137 13.380 5.138  -1.452 0.001  C2   DIM 4  
DIM N2   N2   N 0 1 Y N N 12.509 15.269 12.606 3.837  -1.162 0.001  N2   DIM 5  
DIM C3   C3   C 0 1 Y N N 12.512 16.583 12.190 3.685  0.147  0.002  C3   DIM 6  
DIM N3   N3   N 0 1 Y N N 11.482 17.278 12.648 4.922  0.726  -0.007 N3   DIM 7  
DIM C4   C4   C 0 1 Y N N 10.731 16.361 13.400 5.836  -0.283 -0.004 C4   DIM 8  
DIM C5   C5   C 0 1 N N N 11.021 18.681 12.485 5.211  2.162  -0.014 C5   DIM 9  
DIM C6   C6   C 0 1 N N N 13.509 17.286 11.320 2.398  0.864  0.003  C6   DIM 10 
DIM O2   O2   O 0 1 N N N 13.476 18.506 11.219 2.380  2.081  0.004  O2   DIM 11 
DIM N4   N4   N 0 1 N N N 14.352 16.459 10.730 1.241  0.173  0.002  N4   DIM 12 
DIM C7   C7   C 0 1 Y N N 15.375 16.984 9.870  0.017  0.856  0.002  C7   DIM 13 
DIM N5   N5   N 0 1 Y N N 16.152 16.050 9.152  -1.192 0.293  -0.005 N5   DIM 14 
DIM C8   C8   C 0 1 Y N N 17.035 16.817 8.413  -2.110 1.238  0.002  C8   DIM 15 
DIM N6   N6   N 0 1 Y N N 16.841 18.186 8.667  -1.483 2.451  0.004  N6   DIM 16 
DIM C9   C9   C 0 1 Y N N 15.811 18.254 9.561  -0.143 2.209  0.004  C9   DIM 17 
DIM C10  C10  C 0 1 N N N 17.596 19.290 8.105  -2.129 3.766  0.004  C10  DIM 18 
DIM C11  C11  C 0 1 N N N 18.065 16.314 7.539  -3.568 1.022  0.002  C11  DIM 19 
DIM O3   O3   O 0 1 N N N 18.897 17.035 7.033  -4.323 1.975  0.002  O3   DIM 20 
DIM N7   N7   N 0 1 N N N 17.973 14.975 7.404  -4.063 -0.231 0.000  N7   DIM 21 
DIM C12  C12  C 0 1 N N N 18.981 14.263 6.589  -5.513 -0.446 0.000  C12  DIM 22 
DIM C13  C13  C 0 1 N N N 18.831 14.101 5.143  -5.806 -1.947 -0.002 C13  DIM 23 
DIM C14  C14  C 0 1 N N N 20.059 13.453 4.432  -7.297 -2.168 -0.003 C14  DIM 24 
DIM N9   N9   N 1 1 N N N 20.117 12.980 3.215  -7.951 -2.263 -1.148 N9   DIM 25 
DIM N8   N8   N 0 1 N N N 21.202 13.410 5.136  -7.951 -2.266 1.143  N8   DIM 26 
DIM H1   H1   H 0 1 N N N 9.826  12.734 15.085 7.458  -3.891 0.008  H1   DIM 27 
DIM HN1  HN1  H 0 1 N N N 11.642 13.160 13.882 5.113  -3.519 0.009  HN1  DIM 28 
DIM H4   H4   H 0 1 N N N 9.782  16.569 13.923 6.911  -0.177 -0.006 H4   DIM 29 
DIM H51  1H5  H 0 1 N N N 10.153 19.266 12.870 5.281  2.514  -1.043 H51  DIM 30 
DIM H52  2H5  H 0 1 N N N 11.905 19.286 12.793 4.411  2.696  0.499  H52  DIM 31 
DIM H53  3H5  H 0 1 N N N 10.954 18.809 11.379 6.156  2.345  0.498  H53  DIM 32 
DIM HN4  HN4  H 0 1 N N N 14.220 15.467 10.928 1.256  -0.797 0.001  HN4  DIM 33 
DIM H9   H9   H 0 1 N N N 15.395 19.190 9.970  0.644  2.949  0.005  H9   DIM 34 
DIM H101 1H10 H 0 0 N N N 17.442 20.375 8.306  -2.289 4.092  -1.023 H101 DIM 35 
DIM H102 2H10 H 0 0 N N N 18.667 19.081 8.334  -3.088 3.698  0.518  H102 DIM 36 
DIM H103 3H10 H 0 0 N N N 17.542 19.169 6.997  -1.491 4.484  0.519  H103 DIM 37 
DIM HN7  HN7  H 0 1 N N N 17.192 14.530 7.886  -3.461 -0.991 -0.001 HN7  DIM 38 
DIM H121 1H12 H 0 0 N N N 19.970 14.741 6.777  -5.947 0.009  0.890  H121 DIM 39 
DIM H122 2H12 H 0 0 N N N 19.123 13.249 7.032  -5.947 0.011  -0.890 H122 DIM 40 
DIM H131 1H13 H 0 0 N N N 17.902 13.528 4.911  -5.371 -2.401 -0.892 H131 DIM 41 
DIM H132 2H13 H 0 0 N N N 18.578 15.077 4.667  -5.372 -2.403 0.887  H132 DIM 42 
DIM HN91 1HN9 H 0 0 N N N 19.249 13.012 2.680  -7.471 -2.191 -1.988 HN91 DIM 43 
DIM HN92 2HN9 H 0 0 N N N 20.920 12.556 2.750  -8.910 -2.405 -1.149 HN92 DIM 44 
DIM HN81 1HN8 H 0 0 N N N 22.005 12.986 4.671  -8.911 -2.408 1.142  HN81 DIM 45 
DIM HN82 2HN8 H 0 0 N N N 21.038 12.946 6.029  -7.472 -2.196 1.983  HN82 DIM 46 
# 
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 
DIM O1  C1   DOUB N N 1  
DIM C1  N1   SING N N 2  
DIM C1  H1   SING N N 3  
DIM N1  C2   SING N N 4  
DIM N1  HN1  SING N N 5  
DIM C2  N2   SING Y N 6  
DIM C2  C4   DOUB Y N 7  
DIM N2  C3   DOUB Y N 8  
DIM C3  N3   SING Y N 9  
DIM C3  C6   SING N N 10 
DIM N3  C4   SING Y N 11 
DIM N3  C5   SING N N 12 
DIM C4  H4   SING N N 13 
DIM C5  H51  SING N N 14 
DIM C5  H52  SING N N 15 
DIM C5  H53  SING N N 16 
DIM C6  O2   DOUB N N 17 
DIM C6  N4   SING N N 18 
DIM N4  C7   SING N N 19 
DIM N4  HN4  SING N N 20 
DIM C7  N5   SING Y N 21 
DIM C7  C9   DOUB Y N 22 
DIM N5  C8   DOUB Y N 23 
DIM C8  N6   SING Y N 24 
DIM C8  C11  SING N N 25 
DIM N6  C9   SING Y N 26 
DIM N6  C10  SING N N 27 
DIM C9  H9   SING N N 28 
DIM C10 H101 SING N N 29 
DIM C10 H102 SING N N 30 
DIM C10 H103 SING N N 31 
DIM C11 O3   DOUB N N 32 
DIM C11 N7   SING N N 33 
DIM N7  C12  SING N N 34 
DIM N7  HN7  SING N N 35 
DIM C12 C13  SING N N 36 
DIM C12 H121 SING N N 37 
DIM C12 H122 SING N N 38 
DIM C13 C14  SING N N 39 
DIM C13 H131 SING N N 40 
DIM C13 H132 SING N N 41 
DIM C14 N9   DOUB N N 42 
DIM C14 N8   SING N N 43 
DIM N9  HN91 SING N N 44 
DIM N9  HN92 SING N N 45 
DIM N8  HN81 SING N N 46 
DIM N8  HN82 SING N N 47 
# 
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 
DIM SMILES           ACDLabs              10.04 O=C(c2nc(NC(=O)c1nc(NC=O)cn1C)cn2C)NCCC(=[NH2+])\N                                                                                                                                            
DIM InChI            InChI                1.02b InChI=1/C14H19N9O3/c1-22-5-9(18-7-24)19-12(22)14(26)21-10-6-23(2)11(20-10)13(25)17-4-3-8(15)16/h5-7H,3-4H2,1-2H3,(H3,15,16)(H,17,25)(H,18,24)(H,21,26)/p+1/fC14H20N9O3/h17-18,21H,15-16H2/q+1 
DIM InChIKey         InChI                1.02b WISSDOJERIUENW-JPSFRCDKCC                                                                                                                                                                     
DIM SMILES_CANONICAL CACTVS               3.341 Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)NCCC(N)=[NH2+]                                                                                                                                           
DIM SMILES           CACTVS               3.341 Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)NCCC(N)=[NH2+]                                                                                                                                           
DIM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)NCCC(=[NH2+])N)C)NC=O                                                                                                                                           
DIM SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)NCCC(=[NH2+])N)C)NC=O                                                                                                                                           
# 
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 
DIM "SYSTEMATIC NAME" ACDLabs              10.04 1-amino-3-({[4-({[4-(formylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)propan-1-iminium 
DIM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [1-amino-3-[[4-[(4-formamido-1-methyl-imidazol-2-yl)carbonylamino]-1-methyl-imidazol-2-yl]carbonylamino]propylidene]azanium           
# 
