data_AM0 # _chem_comp.id AM0 _chem_comp.name "N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-21 _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 469.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AM0 _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 3BYM _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 AM0 N3 N3 N 0 1 Y N N 25.065 34.894 81.762 1.264 -1.604 0.030 N3 AM0 1 AM0 C7 C7 C 0 1 Y N N 23.758 34.942 82.133 0.464 -2.641 0.202 C7 AM0 2 AM0 N4 N4 N 0 1 Y N N 23.340 35.746 83.142 -0.847 -2.473 0.217 N4 AM0 3 AM0 C8 C8 C 0 1 Y N N 24.258 36.581 83.856 -1.366 -1.259 0.059 C8 AM0 4 AM0 N5 N5 N 0 1 Y N N 25.594 36.496 83.451 -0.566 -0.214 -0.114 N5 AM0 5 AM0 C10 C10 C 0 1 Y N N 25.974 35.670 82.424 0.752 -0.386 -0.129 C10 AM0 6 AM0 N2 N2 N 0 1 N N N 27.306 35.627 82.025 1.588 0.699 -0.309 N2 AM0 7 AM0 C11 C11 C 0 1 Y N N 29.600 35.963 82.198 3.560 -0.638 -0.704 C11 AM0 8 AM0 C13 C13 C 0 1 Y N N 28.328 36.521 82.350 2.976 0.532 -0.235 C13 AM0 9 AM0 C14 C14 C 0 1 Y N N 28.148 37.881 82.823 3.768 1.536 0.305 C14 AM0 10 AM0 C15 C15 C 0 1 Y N N 29.273 38.678 83.150 5.143 1.372 0.377 C15 AM0 11 AM0 C16 C16 C 0 1 Y N N 30.546 38.068 82.976 5.728 0.201 -0.092 C16 AM0 12 AM0 C17 C17 C 0 1 Y N N 30.743 36.739 82.514 4.934 -0.803 -0.632 C17 AM0 13 AM0 O1 O1 O 0 1 N N N 31.605 38.885 83.277 7.078 0.040 -0.022 O1 AM0 14 AM0 O2 O2 O 0 1 N N N 32.048 36.284 82.422 5.506 -1.949 -1.091 O2 AM0 15 AM0 C9 C9 C 0 1 N N N 32.114 38.653 84.586 7.599 -0.561 1.166 C9 AM0 16 AM0 C1 C1 C 0 1 Y N N 25.831 40.269 87.643 -6.032 -3.548 0.522 C1 AM0 17 AM0 C2 C2 C 0 1 Y N N 24.393 40.098 87.496 -6.114 -2.187 0.330 C2 AM0 18 AM0 C3 C3 C 0 1 Y N N 23.854 39.137 86.523 -4.945 -1.435 0.188 C3 AM0 19 AM0 C4 C4 C 0 1 Y N N 24.791 38.350 85.692 -3.698 -2.078 0.244 C4 AM0 20 AM0 C5 C5 C 0 1 Y N N 26.252 38.553 85.871 -3.635 -3.449 0.438 C5 AM0 21 AM0 C6 C6 C 0 1 Y N N 26.781 39.504 86.841 -4.798 -4.178 0.576 C6 AM0 22 AM0 N6 N6 N 0 1 Y N N 22.573 38.725 86.142 -4.706 -0.111 -0.008 N6 AM0 23 AM0 C12 C12 C 0 1 Y N N 22.655 37.791 85.188 -3.416 0.100 -0.076 C12 AM0 24 AM0 N7 N7 N 0 1 Y N N 23.936 37.528 84.876 -2.744 -1.085 0.074 N7 AM0 25 AM0 N1 N1 N 0 1 N N N 21.466 37.138 84.592 -2.822 1.330 -0.269 N1 AM0 26 AM0 O3 O3 O 0 1 N N N 29.213 39.990 83.654 5.918 2.356 0.906 O3 AM0 27 AM0 C18 C18 C 0 1 N N N 32.313 34.940 81.981 4.630 -2.939 -1.634 C18 AM0 28 AM0 C19 C19 C 0 1 N N N 28.019 40.803 83.544 5.250 3.531 1.367 C19 AM0 29 AM0 C20 C20 C 0 1 Y N N 18.239 38.056 86.349 -3.943 4.755 -0.991 C20 AM0 30 AM0 C21 C21 C 0 1 Y N N 17.490 38.246 85.115 -5.152 4.782 -0.320 C21 AM0 31 AM0 C22 C22 C 0 1 Y N N 17.992 38.107 83.768 -5.588 3.665 0.369 C22 AM0 32 AM0 C23 C23 C 0 1 Y N N 19.369 37.740 83.639 -4.819 2.519 0.387 C23 AM0 33 AM0 C24 C24 C 0 1 Y N N 20.168 37.529 84.828 -3.604 2.489 -0.286 C24 AM0 34 AM0 C25 C25 C 0 1 Y N N 19.618 37.687 86.192 -3.168 3.612 -0.977 C25 AM0 35 AM0 H7 H7 H 0 1 N N N 23.038 34.327 81.614 0.883 -3.628 0.331 H7 AM0 36 AM0 HN2 HN2 H 0 1 N N N 27.563 34.863 81.433 1.214 1.576 -0.486 HN2 AM0 37 AM0 H11 H11 H 0 1 N N N 29.711 34.949 81.843 2.943 -1.420 -1.120 H11 AM0 38 AM0 H14 H14 H 0 1 N N N 27.153 38.287 82.926 3.313 2.445 0.669 H14 AM0 39 AM0 H9 H9 H 0 1 N N N 33.212 38.593 84.548 8.684 -0.631 1.092 H9 AM0 40 AM0 H9A H9A H 0 1 N N N 31.815 39.479 85.247 7.332 0.049 2.029 H9A AM0 41 AM0 H9B H9B H 0 1 N N N 31.709 37.707 84.974 7.178 -1.559 1.283 H9B AM0 42 AM0 H1 H1 H 0 1 N N N 26.205 40.981 88.364 -6.936 -4.128 0.636 H1 AM0 43 AM0 H2 H2 H 0 1 N N N 23.718 40.681 88.105 -7.078 -1.702 0.289 H2 AM0 44 AM0 H5 H5 H 0 1 N N N 26.940 37.981 85.267 -2.677 -3.946 0.481 H5 AM0 45 AM0 H6 H6 H 0 1 N N N 27.846 39.639 86.963 -4.747 -5.246 0.728 H6 AM0 46 AM0 HN1 HN1 H 0 1 N N N 21.617 36.363 83.978 -1.862 1.391 -0.394 HN1 AM0 47 AM0 H18 H18 H 0 1 N N N 32.381 34.920 80.883 3.918 -3.252 -0.871 H18 AM0 48 AM0 H18A H18A H 0 0 N N N 33.263 34.593 82.413 4.091 -2.520 -2.484 H18A AM0 49 AM0 H18B H18B H 0 0 N N N 31.497 34.279 82.310 5.213 -3.799 -1.962 H18B AM0 50 AM0 H19 H19 H 0 1 N N N 27.621 41.009 84.549 5.983 4.234 1.764 H19 AM0 51 AM0 H19A H19A H 0 0 N N N 28.266 41.752 83.046 4.714 3.994 0.538 H19A AM0 52 AM0 H19B H19B H 0 0 N N N 27.263 40.265 82.954 4.543 3.263 2.152 H19B AM0 53 AM0 H20 H20 H 0 1 N N N 17.786 38.184 87.321 -3.607 5.628 -1.532 H20 AM0 54 AM0 H21 H21 H 0 1 N N N 16.450 38.519 85.218 -5.756 5.677 -0.333 H21 AM0 55 AM0 H22 H22 H 0 1 N N N 17.363 38.271 82.906 -6.532 3.690 0.893 H22 AM0 56 AM0 H23 H23 H 0 1 N N N 19.810 37.621 82.660 -5.160 1.647 0.926 H23 AM0 57 AM0 H25 H25 H 0 1 N N N 20.244 37.527 87.057 -2.225 3.592 -1.502 H25 AM0 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 AM0 N3 C7 DOUB Y N 1 AM0 N3 C10 SING Y N 2 AM0 C7 N4 SING Y N 3 AM0 N4 C8 DOUB Y N 4 AM0 C8 N5 SING Y N 5 AM0 C8 N7 SING Y N 6 AM0 N5 C10 DOUB Y N 7 AM0 C10 N2 SING N N 8 AM0 N2 C13 SING N N 9 AM0 C11 C13 DOUB Y N 10 AM0 C11 C17 SING Y N 11 AM0 C13 C14 SING Y N 12 AM0 C14 C15 DOUB Y N 13 AM0 C15 C16 SING Y N 14 AM0 C15 O3 SING N N 15 AM0 C16 C17 DOUB Y N 16 AM0 C16 O1 SING N N 17 AM0 C17 O2 SING N N 18 AM0 O1 C9 SING N N 19 AM0 O2 C18 SING N N 20 AM0 C1 C2 DOUB Y N 21 AM0 C1 C6 SING Y N 22 AM0 C2 C3 SING Y N 23 AM0 C3 C4 DOUB Y N 24 AM0 C3 N6 SING Y N 25 AM0 C4 C5 SING Y N 26 AM0 C4 N7 SING Y N 27 AM0 C5 C6 DOUB Y N 28 AM0 N6 C12 DOUB Y N 29 AM0 C12 N7 SING Y N 30 AM0 C12 N1 SING N N 31 AM0 N1 C24 SING N N 32 AM0 O3 C19 SING N N 33 AM0 C20 C21 DOUB Y N 34 AM0 C20 C25 SING Y N 35 AM0 C21 C22 SING Y N 36 AM0 C22 C23 DOUB Y N 37 AM0 C23 C24 SING Y N 38 AM0 C24 C25 DOUB Y N 39 AM0 C7 H7 SING N N 40 AM0 N2 HN2 SING N N 41 AM0 C11 H11 SING N N 42 AM0 C14 H14 SING N N 43 AM0 C9 H9 SING N N 44 AM0 C9 H9A SING N N 45 AM0 C9 H9B SING N N 46 AM0 C1 H1 SING N N 47 AM0 C2 H2 SING N N 48 AM0 C5 H5 SING N N 49 AM0 C6 H6 SING N N 50 AM0 N1 HN1 SING N N 51 AM0 C18 H18 SING N N 52 AM0 C18 H18A SING N N 53 AM0 C18 H18B SING N N 54 AM0 C19 H19 SING N N 55 AM0 C19 H19A SING N N 56 AM0 C19 H19B SING N N 57 AM0 C20 H20 SING N N 58 AM0 C21 H21 SING N N 59 AM0 C22 H22 SING N N 60 AM0 C23 H23 SING N N 61 AM0 C25 H25 SING N N 62 # 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 AM0 SMILES ACDLabs 10.04 "O(c1cc(cc(OC)c1OC)Nc2ncnc(n2)n3c5ccccc5nc3Nc4ccccc4)C" AM0 SMILES_CANONICAL CACTVS 3.341 "COc1cc(Nc2ncnc(n2)n3c(Nc4ccccc4)nc5ccccc35)cc(OC)c1OC" AM0 SMILES CACTVS 3.341 "COc1cc(Nc2ncnc(n2)n3c(Nc4ccccc4)nc5ccccc35)cc(OC)c1OC" AM0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)Nc2ncnc(n2)n3c4ccccc4nc3Nc5ccccc5" AM0 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)Nc2ncnc(n2)n3c4ccccc4nc3Nc5ccccc5" AM0 InChI InChI 1.03 "InChI=1S/C25H23N7O3/c1-33-20-13-17(14-21(34-2)22(20)35-3)28-23-26-15-27-24(31-23)32-19-12-8-7-11-18(19)30-25(32)29-16-9-5-4-6-10-16/h4-15H,1-3H3,(H,29,30)(H,26,27,28,31)" AM0 InChIKey InChI 1.03 OYDJAYPDIUTXRU-UHFFFAOYSA-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 AM0 "SYSTEMATIC NAME" ACDLabs 10.04 "N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine" AM0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-phenyl-1-[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]benzimidazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AM0 "Create component" 2008-01-21 RCSB AM0 "Modify aromatic_flag" 2011-06-04 RCSB AM0 "Modify descriptor" 2011-06-04 RCSB #