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 2011-06-04 _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 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" DIM InChI InChI 1.03 "InChI=1S/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" DIM InChIKey InChI 1.03 WISSDOJERIUENW-UHFFFAOYSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DIM "Create component" 1999-07-08 RCSB DIM "Modify descriptor" 2011-06-04 RCSB #