data_LWJ # _chem_comp.id LWJ _chem_comp.name "[5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-10 _chem_comp.pdbx_modified_date 2014-09-12 _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 356.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LWJ _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 3WJ6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LWJ C1 C1 C 0 1 Y N N 4.671 2.583 14.197 -5.366 0.338 0.428 C1 LWJ 1 LWJ C2 C2 C 0 1 Y N N 5.755 1.712 14.566 -4.782 -0.739 -0.259 C2 LWJ 2 LWJ N3 N3 N 0 1 Y N N 6.088 0.968 13.400 -5.830 -1.521 -0.703 N3 LWJ 3 LWJ C4 C4 C 0 1 Y N N 5.243 1.446 12.384 -6.982 -0.926 -0.291 C4 LWJ 4 LWJ N5 N5 N 0 1 Y N N 4.380 2.399 12.837 -6.712 0.159 0.375 N5 LWJ 5 LWJ C6 C6 C 0 1 Y N N 8.817 1.216 24.557 5.651 0.192 -0.327 C6 LWJ 6 LWJ C7 C7 C 0 1 Y N N 9.230 2.426 23.917 5.013 -0.892 0.308 C7 LWJ 7 LWJ C8 C8 C 0 1 Y N N 10.202 3.280 24.529 5.765 -1.997 0.694 C8 LWJ 8 LWJ C9 C9 C 0 1 Y N N 10.704 2.881 25.775 7.121 -2.022 0.451 C9 LWJ 9 LWJ C10 C10 C 0 1 Y N N 10.274 1.674 26.422 7.747 -0.952 -0.175 C10 LWJ 10 LWJ C11 C11 C 0 1 Y N N 9.334 0.842 25.828 7.031 0.143 -0.563 C11 LWJ 11 LWJ C12 C12 C 0 1 Y N N 7.661 1.432 22.615 3.468 0.667 -0.144 C12 LWJ 12 LWJ N13 N13 N 0 1 Y N N 8.538 2.526 22.696 3.677 -0.580 0.410 N13 LWJ 13 LWJ C14 C14 C 0 1 Y N N 7.872 0.621 23.700 4.650 1.155 -0.604 C14 LWJ 14 LWJ C15 C15 C 0 1 Y N N 5.956 1.473 19.102 -0.366 1.117 -0.019 C15 LWJ 15 LWJ C16 C16 C 0 1 Y N N 6.700 1.862 20.262 0.924 0.593 -0.089 C16 LWJ 16 LWJ C17 C17 C 0 1 Y N N 7.269 3.168 19.922 0.804 -0.814 0.001 C17 LWJ 17 LWJ N18 N18 N 0 1 Y N N 6.908 3.564 18.693 -0.461 -1.109 0.115 N18 LWJ 18 LWJ N19 N19 N 0 1 Y N N 6.110 2.523 18.172 -1.213 0.071 0.106 N19 LWJ 19 LWJ C20 C20 C 0 1 N N N 6.805 1.057 21.464 2.171 1.356 -0.229 C20 LWJ 20 LWJ O21 O21 O 0 1 N N N 6.282 -0.050 21.520 2.131 2.559 -0.416 O21 LWJ 21 LWJ C22 C22 C 0 1 Y N N 5.600 2.538 16.824 -2.608 0.154 0.209 C22 LWJ 22 LWJ C23 C23 C 0 1 Y N N 6.250 1.681 15.885 -3.401 -0.825 -0.365 C23 LWJ 23 LWJ C24 C24 C 0 1 Y N N 4.046 3.447 15.163 -4.548 1.316 1.002 C24 LWJ 24 LWJ C25 C25 C 0 1 Y N N 4.530 3.433 16.472 -3.191 1.220 0.891 C25 LWJ 25 LWJ N26 N26 N 0 1 N N N 5.271 0.319 18.881 -0.713 2.451 -0.063 N26 LWJ 26 LWJ C27 C27 C 0 1 N N N 5.333 0.970 10.972 -8.369 -1.451 -0.559 C27 LWJ 27 LWJ H1 H1 H 0 1 N N N 6.781 0.252 13.320 -5.758 -2.343 -1.213 H1 LWJ 28 LWJ H3 H3 H 0 1 N N N 10.533 4.191 24.052 5.287 -2.834 1.182 H3 LWJ 29 LWJ H4 H4 H 0 1 N N N 11.439 3.502 26.265 7.702 -2.881 0.752 H4 LWJ 30 LWJ H5 H5 H 0 1 N N N 10.687 1.409 27.384 8.811 -0.987 -0.357 H5 LWJ 31 LWJ H6 H6 H 0 1 N N N 9.005 -0.063 26.317 7.526 0.970 -1.050 H6 LWJ 32 LWJ H7 H7 H 0 1 N N N 8.650 3.245 22.010 2.995 -1.142 0.810 H7 LWJ 33 LWJ H8 H8 H 0 1 N N N 7.387 -0.329 23.871 4.801 2.109 -1.087 H8 LWJ 34 LWJ H9 H9 H 0 1 N N N 7.903 3.743 20.581 1.619 -1.522 -0.022 H9 LWJ 35 LWJ H10 H10 H 0 1 N N N 7.075 1.045 16.170 -2.947 -1.651 -0.892 H10 LWJ 36 LWJ H11 H11 H 0 1 N N N 3.224 4.089 14.883 -4.990 2.147 1.531 H11 LWJ 37 LWJ H12 H12 H 0 1 N N N 4.104 4.090 17.216 -2.563 1.978 1.336 H12 LWJ 38 LWJ H13 H13 H 0 1 N N N 5.314 -0.256 19.698 -0.024 3.129 -0.151 H13 LWJ 39 LWJ H14 H14 H 0 1 N N N 4.316 0.533 18.674 -1.646 2.712 -0.007 H14 LWJ 40 LWJ H15 H15 H 0 1 N N N 4.596 1.507 10.356 -8.742 -1.033 -1.494 H15 LWJ 41 LWJ H16 H16 H 0 1 N N N 6.344 1.162 10.584 -8.338 -2.538 -0.634 H16 LWJ 42 LWJ H17 H17 H 0 1 N N N 5.125 -0.109 10.935 -9.031 -1.162 0.258 H17 LWJ 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 LWJ C27 C4 SING N N 1 LWJ C4 N5 DOUB Y N 2 LWJ C4 N3 SING Y N 3 LWJ N5 C1 SING Y N 4 LWJ N3 C2 SING Y N 5 LWJ C1 C2 DOUB Y N 6 LWJ C1 C24 SING Y N 7 LWJ C2 C23 SING Y N 8 LWJ C24 C25 DOUB Y N 9 LWJ C23 C22 DOUB Y N 10 LWJ C25 C22 SING Y N 11 LWJ C22 N19 SING N N 12 LWJ N19 N18 SING Y N 13 LWJ N19 C15 SING Y N 14 LWJ N18 C17 DOUB Y N 15 LWJ N26 C15 SING N N 16 LWJ C15 C16 DOUB Y N 17 LWJ C17 C16 SING Y N 18 LWJ C16 C20 SING N N 19 LWJ C20 O21 DOUB N N 20 LWJ C20 C12 SING N N 21 LWJ C12 N13 SING Y N 22 LWJ C12 C14 DOUB Y N 23 LWJ N13 C7 SING Y N 24 LWJ C14 C6 SING Y N 25 LWJ C7 C8 DOUB Y N 26 LWJ C7 C6 SING Y N 27 LWJ C8 C9 SING Y N 28 LWJ C6 C11 DOUB Y N 29 LWJ C9 C10 DOUB Y N 30 LWJ C11 C10 SING Y N 31 LWJ N3 H1 SING N N 32 LWJ C8 H3 SING N N 33 LWJ C9 H4 SING N N 34 LWJ C10 H5 SING N N 35 LWJ C11 H6 SING N N 36 LWJ N13 H7 SING N N 37 LWJ C14 H8 SING N N 38 LWJ C17 H9 SING N N 39 LWJ C23 H10 SING N N 40 LWJ C24 H11 SING N N 41 LWJ C25 H12 SING N N 42 LWJ N26 H13 SING N N 43 LWJ N26 H14 SING N N 44 LWJ C27 H15 SING N N 45 LWJ C27 H16 SING N N 46 LWJ C27 H17 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 LWJ SMILES ACDLabs 12.01 "O=C(c1c(N)n(nc1)c3cc2nc(nc2cc3)C)c5cc4ccccc4n5" LWJ InChI InChI 1.03 "InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)" LWJ InChIKey InChI 1.03 BEMNJULZEQTDJY-UHFFFAOYSA-N LWJ SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c2cc(ccc2n1)n3ncc(c3N)C(=O)c4[nH]c5ccccc5c4" LWJ SMILES CACTVS 3.385 "Cc1[nH]c2cc(ccc2n1)n3ncc(c3N)C(=O)c4[nH]c5ccccc5c4" LWJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1[nH]c2cc(ccc2n1)n3c(c(cn3)C(=O)c4cc5ccccc5[nH]4)N" LWJ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1[nH]c2cc(ccc2n1)n3c(c(cn3)C(=O)c4cc5ccccc5[nH]4)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 LWJ "SYSTEMATIC NAME" ACDLabs 12.01 "[5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone" LWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[5-azanyl-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(1H-indol-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LWJ "Create component" 2013-10-10 PDBJ LWJ "Initial release" 2014-09-17 RCSB #