data_6DT # _chem_comp.id 6DT _chem_comp.name "N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine" _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 2016-04-11 _chem_comp.pdbx_modified_date 2016-06-24 _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 6DT _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 5B4K _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 6DT C20 C1 C 0 1 Y N N -2.065 -4.528 -24.021 7.710 0.957 0.646 C20 6DT 1 6DT C21 C2 C 0 1 Y N N -1.794 -5.457 -25.000 6.896 2.076 0.743 C21 6DT 2 6DT C19 C3 C 0 1 Y N N -1.094 -4.050 -23.171 7.175 -0.270 0.316 C19 6DT 3 6DT C22 C4 C 0 1 Y N N -0.536 -5.980 -25.201 5.543 1.977 0.511 C22 6DT 4 6DT C11 C5 C 0 1 Y N N 5.617 -4.676 -21.770 0.334 -1.517 -1.495 C11 6DT 5 6DT C13 C6 C 0 1 Y N N 3.699 -3.374 -21.275 1.060 -0.120 0.323 C13 6DT 6 6DT C10 C7 C 0 1 Y N N 6.347 -3.963 -20.845 -0.918 -0.939 -1.439 C10 6DT 7 6DT C14 C8 C 0 1 Y N N 4.413 -2.652 -20.345 -0.190 0.466 0.371 C14 6DT 8 6DT C4 C9 C 0 1 Y N N 8.549 -1.993 -15.068 -6.980 0.355 0.530 C4 6DT 9 6DT C3 C10 C 0 1 Y N N 9.216 -1.254 -16.019 -6.674 1.496 -0.116 C3 6DT 10 6DT C26 C11 C 0 1 Y N N 5.585 -3.751 -16.137 -4.156 -1.973 1.227 C26 6DT 11 6DT C18 C12 C 0 1 Y N N 0.181 -4.559 -23.353 5.813 -0.389 0.085 C18 6DT 12 6DT C5 C13 C 0 1 Y N N 7.436 -2.585 -15.715 -5.737 -0.392 0.691 C5 6DT 13 6DT C23 C14 C 0 1 Y N N 0.422 -5.491 -24.342 4.984 0.741 0.176 C23 6DT 14 6DT C6 C15 C 0 1 Y N N 7.443 -2.198 -17.038 -4.733 0.394 0.095 C6 6DT 15 6DT C12 C16 C 0 1 Y N N 4.287 -4.396 -21.993 1.327 -1.110 -0.614 C12 6DT 16 6DT C9 C17 C 0 1 Y N N 5.737 -2.959 -20.133 -1.183 0.054 -0.506 C9 6DT 17 6DT C7 C18 C 0 1 Y N N 6.464 -2.633 -17.903 -3.423 -0.090 0.107 C7 6DT 18 6DT C16 C19 C 0 1 Y N N 2.275 -5.014 -23.224 3.715 -0.953 -0.349 C16 6DT 19 6DT C1 C20 C 0 1 N N N 8.951 -0.749 -18.427 -4.648 2.623 -1.080 C1 6DT 20 6DT N27 N1 N 0 1 Y N N 6.485 -3.389 -15.216 -5.405 -1.562 1.242 N27 6DT 21 6DT N25 N2 N 0 1 Y N N 5.504 -3.434 -17.432 -3.185 -1.265 0.678 N25 6DT 22 6DT N17 N3 N 0 1 Y N N 1.337 -4.273 -22.674 4.985 -1.447 -0.256 N17 6DT 23 6DT N24 N4 N 0 1 Y N N 1.751 -5.769 -24.233 3.719 0.333 -0.104 N24 6DT 24 6DT N2 N5 N 0 1 Y N N 8.537 -1.389 -17.197 -5.337 1.533 -0.384 N2 6DT 25 6DT N15 N6 N 0 1 N N N 3.599 -5.146 -22.966 2.597 -1.696 -0.670 N15 6DT 26 6DT O8 O1 O 0 1 N N N 6.481 -2.236 -19.221 -2.416 0.624 -0.452 O8 6DT 27 6DT H1 H1 H 0 1 N N N -3.075 -4.161 -23.916 8.771 1.049 0.826 H1 6DT 28 6DT H2 H2 H 0 1 N N N -2.601 -5.789 -25.636 7.327 3.032 1.002 H2 6DT 29 6DT H3 H3 H 0 1 N N N -1.314 -3.320 -22.406 7.815 -1.137 0.238 H3 6DT 30 6DT H4 H4 H 0 1 N N N -0.320 -6.711 -25.966 4.914 2.852 0.589 H4 6DT 31 6DT H5 H5 H 0 1 N N N 6.095 -5.467 -22.329 0.540 -2.290 -2.221 H5 6DT 32 6DT H6 H6 H 0 1 N N N 2.659 -3.136 -21.446 1.833 0.201 1.006 H6 6DT 33 6DT H7 H7 H 0 1 N N N 7.390 -4.191 -20.681 -1.692 -1.259 -2.121 H7 6DT 34 6DT H8 H8 H 0 1 N N N 3.940 -1.856 -19.790 -0.394 1.245 1.090 H8 6DT 35 6DT H9 H9 H 0 1 N N N 8.822 -2.101 -14.029 -7.959 0.052 0.869 H9 6DT 36 6DT H10 H10 H 0 1 N N N 10.113 -0.673 -15.862 -7.382 2.267 -0.382 H10 6DT 37 6DT H11 H11 H 0 1 N N N 4.801 -4.401 -15.777 -3.916 -2.924 1.680 H11 6DT 38 6DT H12 H12 H 0 1 N N N 9.864 -0.163 -18.247 -4.645 2.425 -2.152 H12 6DT 39 6DT H13 H13 H 0 1 N N N 9.152 -1.516 -19.190 -5.165 3.563 -0.885 H13 6DT 40 6DT H14 H14 H 0 1 N N N 8.151 -0.082 -18.780 -3.621 2.692 -0.720 H14 6DT 41 6DT H15 H15 H 0 1 N N N 1.445 -3.631 -21.915 5.257 -2.366 -0.401 H15 6DT 42 6DT H17 H17 H 0 1 N N N 4.118 -5.815 -23.498 2.692 -2.625 -0.934 H17 6DT 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 6DT C22 C21 DOUB Y N 1 6DT C22 C23 SING Y N 2 6DT C21 C20 SING Y N 3 6DT C23 N24 SING Y N 4 6DT C23 C18 DOUB Y N 5 6DT N24 C16 DOUB Y N 6 6DT C20 C19 DOUB Y N 7 6DT C18 C19 SING Y N 8 6DT C18 N17 SING Y N 9 6DT C16 N15 SING N N 10 6DT C16 N17 SING Y N 11 6DT N15 C12 SING N N 12 6DT C12 C11 DOUB Y N 13 6DT C12 C13 SING Y N 14 6DT C11 C10 SING Y N 15 6DT C13 C14 DOUB Y N 16 6DT C10 C9 DOUB Y N 17 6DT C14 C9 SING Y N 18 6DT C9 O8 SING N N 19 6DT O8 C7 SING N N 20 6DT C1 N2 SING N N 21 6DT C7 N25 DOUB Y N 22 6DT C7 C6 SING Y N 23 6DT N25 C26 SING Y N 24 6DT N2 C6 SING Y N 25 6DT N2 C3 SING Y N 26 6DT C6 C5 DOUB Y N 27 6DT C26 N27 DOUB Y N 28 6DT C3 C4 DOUB Y N 29 6DT C5 N27 SING Y N 30 6DT C5 C4 SING Y N 31 6DT C20 H1 SING N N 32 6DT C21 H2 SING N N 33 6DT C19 H3 SING N N 34 6DT C22 H4 SING N N 35 6DT C11 H5 SING N N 36 6DT C13 H6 SING N N 37 6DT C10 H7 SING N N 38 6DT C14 H8 SING N N 39 6DT C4 H9 SING N N 40 6DT C3 H10 SING N N 41 6DT C26 H11 SING N N 42 6DT C1 H12 SING N N 43 6DT C1 H13 SING N N 44 6DT C1 H14 SING N N 45 6DT N17 H15 SING N N 46 6DT N15 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 6DT InChI InChI 1.03 "InChI=1S/C20H16N6O/c1-26-11-10-17-18(26)19(22-12-21-17)27-14-8-6-13(7-9-14)23-20-24-15-4-2-3-5-16(15)25-20/h2-12H,1H3,(H2,23,24,25)" 6DT InChIKey InChI 1.03 YXAQBFXRVSBMEL-UHFFFAOYSA-N 6DT SMILES_CANONICAL CACTVS 3.385 "Cn1ccc2ncnc(Oc3ccc(Nc4[nH]c5ccccc5n4)cc3)c12" 6DT SMILES CACTVS 3.385 "Cn1ccc2ncnc(Oc3ccc(Nc4[nH]c5ccccc5n4)cc3)c12" 6DT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1ccc2c1c(ncn2)Oc3ccc(cc3)Nc4[nH]c5ccccc5n4" 6DT SMILES "OpenEye OEToolkits" 2.0.4 "Cn1ccc2c1c(ncn2)Oc3ccc(cc3)Nc4[nH]c5ccccc5n4" # 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 6DT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1~{H}-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 6DT "Create component" 2016-04-11 PDBJ 6DT "Initial release" 2016-06-29 RCSB #