data_ILT
# 
_chem_comp.id                                    ILT 
_chem_comp.name                                  "MONOIMIDAZOLE LEXITROPSIN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C17 H27 N11 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_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                        433.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ILT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
ILT N1   N1   N 0 1 N N N ? ? ? 10.067 0.871  0.020  N1   ILT 1  
ILT N2   N2   N 1 1 N N N ? ? ? 10.574 -1.380 0.010  N2   ILT 2  
ILT C1   C1   C 0 1 N N N ? ? ? 9.671  -0.401 0.012  C1   ILT 3  
ILT N3   N3   N 0 1 N N N ? ? ? 8.337  -0.702 0.006  N3   ILT 4  
ILT C2   C2   C 0 1 N N N ? ? ? 7.343  0.375  0.009  C2   ILT 5  
ILT C3   C3   C 0 1 N N N ? ? ? 5.958  -0.219 0.002  C3   ILT 6  
ILT O1   O1   O 0 1 N N N ? ? ? 5.815  -1.424 -0.005 O1   ILT 7  
ILT N4   N4   N 0 1 N N N ? ? ? 4.879  0.587  0.003  N4   ILT 8  
ILT C4   C4   C 0 1 Y N N ? ? ? 3.589  0.034  -0.004 C4   ILT 9  
ILT N5   N5   N 0 1 Y N N ? ? ? 1.933  -1.398 -0.010 N5   ILT 10 
ILT C6   C6   C 0 1 Y N N ? ? ? 1.434  -0.126 -0.010 C6   ILT 11 
ILT C7   C7   C 0 1 Y N N ? ? ? 3.291  -1.295 -0.011 C7   ILT 12 
ILT C8   C8   C 0 1 N N N ? ? ? 1.154  -2.639 -0.017 C8   ILT 13 
ILT N11  N11  N 0 1 Y N N ? ? ? 2.445  0.719  -0.003 N11  ILT 14 
ILT C9   C9   C 0 1 N N N ? ? ? 0.007  0.239  -0.011 C9   ILT 15 
ILT O2   O2   O 0 1 N N N ? ? ? -0.843 -0.631 -0.018 O2   ILT 16 
ILT N6   N6   N 0 1 N N N ? ? ? -0.357 1.536  -0.005 N6   ILT 17 
ILT C10  C10  C 0 1 Y N N ? ? ? -1.719 1.885  -0.006 C10  ILT 18 
ILT C11  C11  C 0 1 Y N N ? ? ? -2.801 0.992  -0.012 C11  ILT 19 
ILT C12  C12  C 0 1 Y N N ? ? ? -3.953 1.750  -0.005 C12  ILT 20 
ILT C13  C13  C 0 1 Y N N ? ? ? -2.224 3.147  0.000  C13  ILT 21 
ILT N7   N7   N 0 1 Y N N ? ? ? -3.581 3.075  -0.003 N7   ILT 22 
ILT C14  C14  C 0 1 N N N ? ? ? -4.496 4.219  0.002  C14  ILT 23 
ILT C15  C15  C 0 1 N N N ? ? ? -5.327 1.237  -0.008 C15  ILT 24 
ILT O3   O3   O 0 1 N N N ? ? ? -6.264 2.007  -0.107 O3   ILT 25 
ILT N8   N8   N 0 1 N N N ? ? ? -5.552 -0.087 0.099  N8   ILT 26 
ILT C16  C16  C 0 1 N N N ? ? ? -6.915 -0.611 -0.017 C16  ILT 27 
ILT C17  C17  C 0 1 N N N ? ? ? -6.893 -2.132 0.140  C17  ILT 28 
ILT C18  C18  C 0 1 N N N ? ? ? -8.295 -2.670 0.021  C18  ILT 29 
ILT N9   N9   N 0 1 N N N ? ? ? -8.770 -3.021 -1.163 N9   ILT 30 
ILT N10  N10  N 1 1 N N N ? ? ? -9.051 -2.792 1.100  N10  ILT 31 
ILT HN11 1HN1 H 0 0 N N N ? ? ? 11.013 1.084  0.024  HN11 ILT 32 
ILT HN12 2HN1 H 0 0 N N N ? ? ? 9.409  1.583  0.021  HN12 ILT 33 
ILT HN21 1HN2 H 0 0 N N N ? ? ? 10.286 -2.306 0.004  HN21 ILT 34 
ILT HN22 2HN2 H 0 0 N N N ? ? ? 11.521 -1.167 0.013  HN22 ILT 35 
ILT HN3  HN3  H 0 1 N N N ? ? ? 8.048  -1.628 0.001  HN3  ILT 36 
ILT H21  1H2  H 0 1 N N N ? ? ? 7.477  0.995  -0.877 H21  ILT 37 
ILT H22  2H2  H 0 1 N N N ? ? ? 7.472  0.986  0.903  H22  ILT 38 
ILT HN4  HN4  H 0 1 N N N ? ? ? 4.993  1.551  0.008  HN4  ILT 39 
ILT H7   H7   H 0 1 N N N ? ? ? 3.997  -2.112 -0.015 H7   ILT 40 
ILT H81  1H8  H 0 1 N N N ? ? ? 0.963  -2.953 1.009  H81  ILT 41 
ILT H82  2H8  H 0 1 N N N ? ? ? 0.207  -2.470 -0.528 H82  ILT 42 
ILT H83  3H8  H 0 1 N N N ? ? ? 1.714  -3.416 -0.537 H83  ILT 43 
ILT HN6  HN6  H 0 1 N N N ? ? ? 0.321  2.230  0.000  HN6  ILT 44 
ILT H11  H11  H 0 1 N N N ? ? ? -2.743 -0.086 -0.018 H11  ILT 45 
ILT H13  H13  H 0 1 N N N ? ? ? -1.642 4.057  0.005  H13  ILT 46 
ILT H141 1H14 H 0 0 N N N ? ? ? -4.667 4.552  -1.022 H141 ILT 47 
ILT H142 2H14 H 0 0 N N N ? ? ? -5.444 3.923  0.452  H142 ILT 48 
ILT H143 3H14 H 0 0 N N N ? ? ? -4.058 5.032  0.580  H143 ILT 49 
ILT HN8  HN8  H 0 1 N N N ? ? ? -4.811 -0.694 0.252  HN8  ILT 50 
ILT H161 1H16 H 0 0 N N N ? ? ? -7.539 -0.174 0.762  H161 ILT 51 
ILT H162 2H16 H 0 0 N N N ? ? ? -7.321 -0.352 -0.995 H162 ILT 52 
ILT H171 1H17 H 0 0 N N N ? ? ? -6.268 -2.569 -0.639 H171 ILT 53 
ILT H172 2H17 H 0 0 N N N ? ? ? -6.486 -2.390 1.118  H172 ILT 54 
ILT HN91 1HN9 H 0 0 N N N ? ? ? -8.216 -2.933 -1.954 HN91 ILT 55 
ILT HN92 2HN9 H 0 0 N N N ? ? ? -9.673 -3.368 -1.239 HN92 ILT 56 
ILT HN01 1HN0 H 0 0 N N N ? ? ? -9.954 -3.138 1.023  HN01 ILT 57 
ILT HN02 2HN0 H 0 0 N N N ? ? ? -8.702 -2.534 1.967  HN02 ILT 58 
# 
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 
ILT N1  C1   SING N N 1  
ILT N1  HN11 SING N N 2  
ILT N1  HN12 SING N N 3  
ILT N2  C1   DOUB N N 4  
ILT N2  HN21 SING N N 5  
ILT N2  HN22 SING N N 6  
ILT C1  N3   SING N N 7  
ILT N3  C2   SING N N 8  
ILT N3  HN3  SING N N 9  
ILT C2  C3   SING N N 10 
ILT C2  H21  SING N N 11 
ILT C2  H22  SING N N 12 
ILT C3  O1   DOUB N N 13 
ILT C3  N4   SING N N 14 
ILT N4  C4   SING N N 15 
ILT N4  HN4  SING N N 16 
ILT C4  C7   DOUB Y N 17 
ILT C4  N11  SING Y N 18 
ILT N5  C6   SING Y N 19 
ILT N5  C7   SING Y N 20 
ILT N5  C8   SING N N 21 
ILT C6  N11  DOUB Y N 22 
ILT C6  C9   SING N N 23 
ILT C7  H7   SING N N 24 
ILT C8  H81  SING N N 25 
ILT C8  H82  SING N N 26 
ILT C8  H83  SING N N 27 
ILT C9  O2   DOUB N N 28 
ILT C9  N6   SING N N 29 
ILT N6  C10  SING N N 30 
ILT N6  HN6  SING N N 31 
ILT C10 C11  SING Y N 32 
ILT C10 C13  DOUB Y N 33 
ILT C11 C12  DOUB Y N 34 
ILT C11 H11  SING N N 35 
ILT C12 N7   SING Y N 36 
ILT C12 C15  SING N N 37 
ILT C13 N7   SING Y N 38 
ILT C13 H13  SING N N 39 
ILT N7  C14  SING N N 40 
ILT C14 H141 SING N N 41 
ILT C14 H142 SING N N 42 
ILT C14 H143 SING N N 43 
ILT C15 O3   DOUB N N 44 
ILT C15 N8   SING N N 45 
ILT N8  C16  SING N N 46 
ILT N8  HN8  SING N N 47 
ILT C16 C17  SING N N 48 
ILT C16 H161 SING N N 49 
ILT C16 H162 SING N N 50 
ILT C17 C18  SING N N 51 
ILT C17 H171 SING N N 52 
ILT C17 H172 SING N N 53 
ILT C18 N9   SING N N 54 
ILT C18 N10  DOUB N N 55 
ILT N9  HN91 SING N N 56 
ILT N9  HN92 SING N N 57 
ILT N10 HN01 SING N N 58 
ILT N10 HN02 SING N N 59 
# 
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 
ILT SMILES           CACTVS               2.87  C[n]1cc(NC(=O)c2nc(NC(=O)CNC(N)=[NH2+])c[n]2C)cc1C(=O)NCCC(N)=[NH2+]                                                                                                                        
ILT SMILES_CANONICAL CACTVS               2.87  C[n]1cc(NC(=O)c2nc(NC(=O)CNC(N)=[NH2+])c[n]2C)cc1C(=O)NCCC(N)=[NH2+]                                                                                                                        
ILT INCHI            InChi                1     InChI=1/C17H25N11O3/c1-27-7-9(5-10(27)15(30)22-4-3-11(18)19)24-16(31)14-26-12(8-28(14)2)25-13(29)6-23-17(20)21/h5,7-8H,3-4,6H2,1-2H3,(H3,18,19)(H,22,30)(H,24,31)(H,25,29)(H4,20,21,23)/p+2 
ILT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cc(cc1C(=O)NCCC(=[NH2+])N)NC(=O)c2nc(cn2C)NC(=O)CNC(=[NH2+])N                                                                                                                            
ILT SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cc(cc1C(=O)NCCC(=[NH2+])N)NC(=O)c2nc(cn2C)NC(=O)CNC(=[NH2+])N                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           ILT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        [amino-[[2-[[2-[[5-[(3-amino-3-azaniumylidene-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-imidazol-4-yl]amino]-2-oxo-ethyl]amino]methylidene]azanium 
# 
