data_D7C # _chem_comp.id D7C _chem_comp.name "2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-12 _chem_comp.pdbx_modified_date 2019-08-09 _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 361.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7C _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 6KE0 _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 D7C C10 C1 C 0 1 Y N N 26.907 4.229 56.403 6.053 2.638 -0.231 C10 D7C 1 D7C C11 C2 C 0 1 Y N N 26.763 4.631 55.091 6.786 1.470 -0.077 C11 D7C 2 D7C C9 C3 C 0 1 Y N N 25.887 4.335 57.323 4.677 2.606 -0.229 C9 D7C 3 D7C C12 C4 C 0 1 Y N N 25.591 5.163 54.601 6.145 0.259 0.080 C12 D7C 4 D7C C8 C5 C 0 1 Y N N 24.689 4.862 56.863 4.012 1.386 -0.076 C8 D7C 5 D7C C7 C6 C 0 1 Y N N 24.581 5.255 55.534 4.759 0.208 0.085 C7 D7C 6 D7C C16 C7 C 0 1 Y N N 19.874 4.258 59.376 -1.739 0.421 0.007 C16 D7C 7 D7C C19 C8 C 0 1 Y N N 18.650 3.556 60.909 -3.787 0.521 0.722 C19 D7C 8 D7C C5 C9 C 0 1 Y N N 22.719 5.584 56.659 2.593 -0.270 0.132 C5 D7C 9 D7C C22 C10 C 0 1 Y N N 16.325 2.003 60.645 -6.164 0.359 -0.563 C22 D7C 10 D7C C21 C11 C 0 1 Y N N 17.002 2.371 59.557 -5.016 0.256 -1.280 C21 D7C 11 D7C C23 C12 C 0 1 Y N N 16.929 2.493 61.913 -6.091 0.535 0.824 C23 D7C 12 D7C C13 C13 C 0 1 N N N 20.436 5.548 57.331 0.270 -0.984 0.213 C13 D7C 13 D7C C1 C14 C 0 1 N N N 22.458 6.263 54.430 3.726 -2.269 0.406 C1 D7C 14 D7C C2 C15 C 0 1 N N S 21.260 6.665 55.254 2.213 -2.545 0.440 C2 D7C 15 D7C C25 C16 C 0 1 N N N 16.575 1.987 58.175 -5.062 0.051 -2.772 C25 D7C 16 D7C C26 C17 C 0 1 N N N 16.214 2.117 63.173 -7.357 0.627 1.637 C26 D7C 17 D7C C27 C18 C 0 1 N N N 21.289 8.166 55.402 1.815 -3.476 -0.707 C27 D7C 18 D7C C15 C19 C 0 1 N N N 20.945 4.923 58.618 -0.232 0.422 0.014 C15 D7C 19 D7C N6 N1 N 0 1 Y N N 23.521 5.075 57.563 2.703 1.035 -0.033 N6 D7C 20 D7C N18 N2 N 0 1 Y N N 19.746 4.273 60.740 -2.508 0.571 1.077 N18 D7C 21 D7C N17 N3 N 0 1 Y N N 18.930 3.580 58.724 -2.490 0.277 -1.058 N17 D7C 22 D7C N24 N4 N 0 1 Y N N 18.006 3.212 62.048 -4.924 0.619 1.421 N24 D7C 23 D7C N4 N5 N 0 1 Y N N 23.299 5.707 55.456 3.835 -0.816 0.217 N4 D7C 24 D7C N20 N6 N 0 1 Y N N 18.140 3.128 59.706 -3.823 0.341 -0.632 N20 D7C 25 D7C N3 N7 N 0 1 N N N 21.457 6.059 56.550 1.595 -1.227 0.252 N3 D7C 26 D7C O14 O1 O 0 1 N N N 19.251 5.601 57.017 -0.518 -1.898 0.337 O14 D7C 27 D7C H1 H1 H 0 1 N N N 27.853 3.816 56.720 6.566 3.581 -0.350 H1 D7C 28 D7C H2 H2 H 0 1 N N N 27.603 4.524 54.421 7.865 1.510 -0.081 H2 D7C 29 D7C H3 H3 H 0 1 N N N 26.014 4.024 58.349 4.113 3.519 -0.345 H3 D7C 30 D7C H4 H4 H 0 1 N N N 25.474 5.480 53.575 6.720 -0.647 0.199 H4 D7C 31 D7C H5 H5 H 0 1 N N N 15.425 1.407 60.609 -7.123 0.289 -1.055 H5 D7C 32 D7C H6 H6 H 0 1 N N N 22.196 5.514 53.668 4.185 -2.556 1.352 H6 D7C 33 D7C H7 H7 H 0 1 N N N 22.928 7.131 53.944 4.191 -2.805 -0.421 H7 D7C 34 D7C H8 H8 H 0 1 N N N 20.325 6.332 54.780 1.926 -2.979 1.398 H8 D7C 35 D7C H9 H9 H 0 1 N N N 17.039 1.028 57.900 -5.077 -1.017 -2.992 H9 D7C 36 D7C H10 H10 H 0 1 N N N 15.480 1.886 58.144 -5.961 0.517 -3.176 H10 D7C 37 D7C H11 H11 H 0 1 N N N 16.892 2.765 57.464 -4.182 0.504 -3.229 H11 D7C 38 D7C H12 H12 H 0 1 N N N 16.750 2.535 64.038 -7.654 -0.370 1.961 H12 D7C 39 D7C H13 H13 H 0 1 N N N 15.190 2.519 63.147 -7.183 1.257 2.509 H13 D7C 40 D7C H14 H14 H 0 1 N N N 16.176 1.021 63.260 -8.149 1.062 1.027 H14 D7C 41 D7C H15 H15 H 0 1 N N N 20.426 8.493 56.000 2.350 -4.421 -0.611 H15 D7C 42 D7C H16 H16 H 0 1 N N N 22.219 8.467 55.906 0.741 -3.661 -0.669 H16 D7C 43 D7C H17 H17 H 0 1 N N N 21.244 8.633 54.407 2.069 -3.010 -1.659 H17 D7C 44 D7C H18 H18 H 0 1 N N N 21.717 4.180 58.369 0.135 0.808 -0.938 H18 D7C 45 D7C H19 H19 H 0 1 N N N 21.385 5.712 59.245 0.127 1.055 0.825 H19 D7C 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 D7C C1 C2 SING N N 1 D7C C1 N4 SING N N 2 D7C C12 C11 DOUB Y N 3 D7C C12 C7 SING Y N 4 D7C C11 C10 SING Y N 5 D7C C2 C27 SING N N 6 D7C C2 N3 SING N N 7 D7C N4 C7 SING Y N 8 D7C N4 C5 SING Y N 9 D7C C7 C8 DOUB Y N 10 D7C C10 C9 DOUB Y N 11 D7C N3 C5 SING N N 12 D7C N3 C13 SING N N 13 D7C C5 N6 DOUB Y N 14 D7C C8 C9 SING Y N 15 D7C C8 N6 SING Y N 16 D7C O14 C13 DOUB N N 17 D7C C13 C15 SING N N 18 D7C C25 C21 SING N N 19 D7C C15 C16 SING N N 20 D7C N17 C16 DOUB Y N 21 D7C N17 N20 SING Y N 22 D7C C16 N18 SING Y N 23 D7C C21 N20 SING Y N 24 D7C C21 C22 DOUB Y N 25 D7C N20 C19 SING Y N 26 D7C C22 C23 SING Y N 27 D7C N18 C19 DOUB Y N 28 D7C C19 N24 SING Y N 29 D7C C23 N24 DOUB Y N 30 D7C C23 C26 SING N N 31 D7C C10 H1 SING N N 32 D7C C11 H2 SING N N 33 D7C C9 H3 SING N N 34 D7C C12 H4 SING N N 35 D7C C22 H5 SING N N 36 D7C C1 H6 SING N N 37 D7C C1 H7 SING N N 38 D7C C2 H8 SING N N 39 D7C C25 H9 SING N N 40 D7C C25 H10 SING N N 41 D7C C25 H11 SING N N 42 D7C C26 H12 SING N N 43 D7C C26 H13 SING N N 44 D7C C26 H14 SING N N 45 D7C C27 H15 SING N N 46 D7C C27 H16 SING N N 47 D7C C27 H17 SING N N 48 D7C C15 H18 SING N N 49 D7C C15 H19 SING N N 50 # # 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 D7C InChI InChI 1.03 "InChI=1S/C19H19N7O/c1-11-8-12(2)26-18(20-11)22-16(23-26)9-17(27)25-13(3)10-24-15-7-5-4-6-14(15)21-19(24)25/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1" D7C InChIKey InChI 1.03 FWIWLYXORKTJJN-ZDUSSCGKSA-N D7C SMILES_CANONICAL CACTVS 3.385 "C[C@H]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4" D7C SMILES CACTVS 3.385 "C[CH]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4" D7C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(n2c(n1)nc(n2)CC(=O)N3c4nc5ccccc5n4C[C@@H]3C)C" D7C SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(n2c(n1)nc(n2)CC(=O)N3c4nc5ccccc5n4CC3C)C" # _pdbx_chem_comp_identifier.comp_id D7C _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2~{S})-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D7C "Create component" 2019-07-12 PDBJ D7C "Initial release" 2019-08-14 RCSB ##