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 H25 N11 O3" _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 2012-01-25 _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 431.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ILT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LEX _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 11.510 17.557 17.795 -10.616 1.360 -0.018 N1 ILT 1 ILT N2 N2 N 0 1 N N N 10.076 15.826 17.775 -10.059 -0.888 -0.141 N2 ILT 2 ILT C1 C1 C 0 1 N N N 10.753 16.740 17.165 -9.678 0.356 -0.063 C1 ILT 3 ILT N3 N3 N 0 1 N N N 10.624 16.740 15.912 -8.339 0.663 -0.026 N3 ILT 4 ILT C2 C2 C 0 1 N N N 11.109 17.581 14.911 -7.339 -0.407 -0.075 C2 ILT 5 ILT C3 C3 C 0 1 N N N 9.847 18.252 14.327 -5.958 0.192 -0.020 C3 ILT 6 ILT O1 O1 O 0 1 N N N 8.708 18.028 14.825 -5.821 1.396 0.053 O1 ILT 7 ILT N4 N4 N 0 1 N N N 10.057 18.998 13.300 -4.874 -0.608 -0.051 N4 ILT 8 ILT C4 C4 C 0 1 Y N N 9.045 19.646 12.610 -3.588 -0.050 -0.000 C4 ILT 9 ILT N5 N5 N 0 1 Y N N 7.108 20.427 11.775 -1.940 1.387 0.108 N5 ILT 10 ILT C6 C6 C 0 1 Y N N 8.103 20.867 10.999 -1.434 0.119 0.050 C6 ILT 11 ILT C7 C7 C 0 1 Y N N 7.694 19.646 12.783 -3.297 1.278 0.082 C7 ILT 12 ILT C8 C8 C 0 1 N N N 5.637 20.600 11.748 -1.168 2.629 0.192 C8 ILT 13 ILT N11 N11 N 0 1 Y N N 9.331 20.403 11.496 -2.440 -0.729 -0.018 N11 ILT 14 ILT C9 C9 C 0 1 N N N 7.879 21.723 9.806 -0.005 -0.239 0.056 C9 ILT 15 ILT O2 O2 O 0 1 N N N 6.774 22.072 9.421 0.840 0.633 0.121 O2 ILT 16 ILT N6 N6 N 0 1 N N N 8.994 22.080 9.189 0.366 -1.533 -0.012 N6 ILT 17 ILT C10 C10 C 0 1 Y N N 8.997 22.947 8.042 1.730 -1.875 -0.006 C10 ILT 18 ILT C11 C11 C 0 1 Y N N 10.035 23.132 7.094 2.806 -0.979 0.065 C11 ILT 19 ILT C12 C12 C 0 1 Y N N 9.600 24.051 6.166 3.962 -1.732 0.043 C12 ILT 20 ILT C13 C13 C 0 1 Y N N 7.985 23.792 7.684 2.241 -3.133 -0.064 C13 ILT 21 ILT N7 N7 N 0 1 Y N N 8.307 24.455 6.584 3.597 -3.056 -0.040 N7 ILT 22 ILT C14 C14 C 0 1 N N N 7.377 25.382 6.007 4.518 -4.194 -0.089 C14 ILT 23 ILT C15 C15 C 0 1 N N N 10.218 24.687 5.012 5.333 -1.213 0.093 C15 ILT 24 ILT O3 O3 O 0 1 N N N 9.682 25.613 4.356 6.272 -1.983 0.172 O3 ILT 25 ILT N8 N8 N 0 1 N N N 11.462 24.325 4.721 5.553 0.116 0.052 N8 ILT 26 ILT C16 C16 C 0 1 N N N 12.169 25.032 3.580 6.923 0.630 -0.012 C16 ILT 27 ILT C17 C17 C 0 1 N N N 12.464 24.165 2.446 6.893 2.159 -0.049 C17 ILT 28 ILT C18 C18 C 0 1 N N N 13.738 24.679 1.730 8.303 2.688 -0.114 C18 ILT 29 ILT N9 N9 N 0 1 N N N 13.615 25.853 1.160 9.301 1.866 -0.130 N9 ILT 30 ILT N10 N10 N 0 1 N N N 14.817 23.984 1.737 8.526 4.039 -0.156 N10 ILT 31 ILT H1 H1 H 0 1 N N N 11.590 17.499 18.790 -11.561 1.143 -0.044 H1 ILT 32 ILT H2 H2 H 0 1 N N N 12.021 18.254 17.292 -10.332 2.286 0.044 H2 ILT 33 ILT H3 H3 H 0 1 N N N 10.222 15.849 18.764 -11.004 -1.105 -0.168 H3 ILT 34 ILT H4 H4 H 0 1 N N N 10.063 15.988 15.567 -8.055 1.589 0.032 H4 ILT 35 ILT H5 H5 H 0 1 N N N 11.635 17.002 14.138 -7.480 -1.074 0.776 H5 ILT 36 ILT H6 H6 H 0 1 N N N 11.791 18.335 15.332 -7.455 -0.970 -1.001 H6 ILT 37 ILT H7 H7 H 0 1 N N N 10.998 19.116 12.984 -4.983 -1.570 -0.109 H7 ILT 38 ILT H8 H8 H 0 1 N N N 7.161 19.129 13.568 -4.007 2.090 0.118 H8 ILT 39 ILT H9 H9 H 0 1 N N N 5.188 20.055 12.592 -0.992 2.877 1.239 H9 ILT 40 ILT H10 H10 H 0 1 N N N 5.392 21.669 11.830 -0.212 2.498 -0.316 H10 ILT 41 ILT H11 H11 H 0 1 N N N 5.239 20.204 10.802 -1.724 3.436 -0.284 H11 ILT 42 ILT H12 H12 H 0 1 N N N 9.867 21.734 9.533 -0.308 -2.229 -0.064 H12 ILT 43 ILT H13 H13 H 0 1 N N N 10.996 22.639 7.099 2.742 0.097 0.126 H13 ILT 44 ILT H14 H14 H 0 1 N N N 7.055 23.903 8.222 1.664 -4.045 -0.121 H14 ILT 45 ILT H15 H15 H 0 1 N N N 6.470 25.427 6.628 4.673 -4.579 0.919 H15 ILT 46 ILT H16 H16 H 0 1 N N N 7.837 26.380 5.957 4.094 -4.978 -0.717 H16 ILT 47 ILT H17 H17 H 0 1 N N N 7.110 25.050 4.993 5.472 -3.871 -0.506 H17 ILT 48 ILT H18 H18 H 0 1 N N N 11.921 23.605 5.241 4.804 0.732 0.064 H18 ILT 49 ILT H19 H19 H 0 1 N N N 13.117 25.442 3.959 7.476 0.299 0.867 H19 ILT 50 ILT H20 H20 H 0 1 N N N 11.528 25.855 3.231 7.411 0.254 -0.911 H20 ILT 51 ILT H21 H21 H 0 1 N N N 11.617 24.177 1.744 6.340 2.490 -0.928 H21 ILT 52 ILT H22 H22 H 0 1 N N N 12.631 23.138 2.802 6.405 2.535 0.851 H22 ILT 53 ILT H23 H23 H 0 1 N N N 12.699 26.235 1.282 9.143 0.910 -0.101 H23 ILT 54 ILT H24 H24 H 0 1 N N N 14.841 23.102 2.208 7.777 4.655 -0.144 H24 ILT 55 ILT H25 H25 H 0 1 N N N 15.634 24.325 1.272 9.434 4.379 -0.198 H25 ILT 56 # 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 N9 C18 DOUB N N 1 ILT C18 N10 SING N N 2 ILT C18 C17 SING N N 3 ILT C17 C16 SING N N 4 ILT C16 N8 SING N N 5 ILT O3 C15 DOUB N N 6 ILT N8 C15 SING N N 7 ILT C15 C12 SING N N 8 ILT C14 N7 SING N N 9 ILT C12 N7 SING Y N 10 ILT C12 C11 DOUB Y N 11 ILT N7 C13 SING Y N 12 ILT C11 C10 SING Y N 13 ILT C13 C10 DOUB Y N 14 ILT C10 N6 SING N N 15 ILT N6 C9 SING N N 16 ILT O2 C9 DOUB N N 17 ILT C9 C6 SING N N 18 ILT C6 N11 DOUB Y N 19 ILT C6 N5 SING Y N 20 ILT N11 C4 SING Y N 21 ILT C8 N5 SING N N 22 ILT N5 C7 SING Y N 23 ILT C4 C7 DOUB Y N 24 ILT C4 N4 SING N N 25 ILT N4 C3 SING N N 26 ILT C3 O1 DOUB N N 27 ILT C3 C2 SING N N 28 ILT C2 N3 SING N N 29 ILT N3 C1 SING N N 30 ILT C1 N2 DOUB N N 31 ILT C1 N1 SING N N 32 ILT N1 H1 SING N N 33 ILT N1 H2 SING N N 34 ILT N2 H3 SING N N 35 ILT N3 H4 SING N N 36 ILT C2 H5 SING N N 37 ILT C2 H6 SING N N 38 ILT N4 H7 SING N N 39 ILT C7 H8 SING N N 40 ILT C8 H9 SING N N 41 ILT C8 H10 SING N N 42 ILT C8 H11 SING N N 43 ILT N6 H12 SING N N 44 ILT C11 H13 SING N N 45 ILT C13 H14 SING N N 46 ILT C14 H15 SING N N 47 ILT C14 H16 SING N N 48 ILT C14 H17 SING N N 49 ILT N8 H18 SING N N 50 ILT C16 H19 SING N N 51 ILT C16 H20 SING N N 52 ILT C17 H21 SING N N 53 ILT C17 H22 SING N N 54 ILT N9 H23 SING N N 55 ILT N10 H24 SING N N 56 ILT N10 H25 SING N N 57 # 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 ACDLabs 12.01 "O=C(c1nc(NC(=O)CNC(=[N@H])N)cn1C)Nc2cc(C(=O)NCCC(=[N@H])N)n(c2)C" ILT InChI InChI 1.03 "InChI=1S/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)" ILT InChIKey InChI 1.03 ZQZPBVXTGJJHBD-UHFFFAOYSA-N ILT SMILES_CANONICAL CACTVS 3.370 "Cn1cc(NC(=O)c2nc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N" ILT SMILES CACTVS 3.370 "Cn1cc(NC(=O)c2nc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N" ILT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\CCNC(=O)c1cc(cn1C)NC(=O)c2nc(cn2C)NC(=O)CN/C(=N/[H])/N)/N" ILT SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(cc1C(=O)NCCC(=N)N)NC(=O)c2nc(cn2C)NC(=O)CNC(=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 ILT "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-imidazole-2-carboxamide" ILT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[5-[(3-azanyl-3-azanylidene-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]-4-(2-carbamimidamidoethanoylamino)-1-methyl-imidazole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ILT "Create component" 1999-07-08 RCSB ILT "Modify descriptor" 2011-06-04 RCSB ILT "Other modification" 2012-01-25 RCSB #