data_BKE # _chem_comp.id BKE _chem_comp.name "7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-30 _chem_comp.pdbx_modified_date 2016-01-15 _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 317.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BKE _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BKE C C C 0 1 N N N -35.055 -43.131 -8.129 6.842 0.482 0.691 C BKE 1 BKE N N N 0 1 Y N N -40.318 -41.099 -11.058 0.593 0.055 -0.067 N BKE 2 BKE O O O 0 1 N N N -36.406 -43.255 -7.739 6.011 1.150 -0.260 O BKE 3 BKE C1 C1 C 0 1 Y N N -37.362 -42.723 -8.559 4.679 0.881 -0.213 C1 BKE 4 BKE N1 N1 N 0 1 N N N -42.168 -42.654 -10.655 0.577 -2.435 -0.064 N1 BKE 5 BKE O1 O1 O 0 1 N N N -44.334 -40.333 -13.282 -3.364 -2.128 0.080 O1 BKE 6 BKE C2 C2 C 0 1 Y N N -36.987 -42.093 -9.746 3.815 1.495 -1.108 C2 BKE 7 BKE N2 N2 N 0 1 N N N -44.129 -42.091 -11.843 -1.535 -3.418 0.025 N2 BKE 8 BKE C3 C3 C 0 1 Y N N -37.961 -41.563 -10.565 2.463 1.222 -1.060 C3 BKE 9 BKE C4 C4 C 0 1 Y N N -39.307 -41.653 -10.210 1.967 0.333 -0.117 C4 BKE 10 BKE C5 C5 C 0 1 Y N N -39.661 -42.287 -9.021 2.832 -0.282 0.779 C5 BKE 11 BKE C6 C6 C 0 1 Y N N -38.689 -42.815 -8.199 4.185 -0.013 0.727 C6 BKE 12 BKE C7 C7 C 0 1 Y N N -40.142 -39.963 -11.805 -0.394 1.001 -0.039 C7 BKE 13 BKE C8 C8 C 0 1 Y N N -41.281 -39.651 -12.493 -1.605 0.389 0.006 C8 BKE 14 BKE C9 C9 C 0 1 Y N N -42.248 -40.673 -12.161 -1.341 -1.054 0.005 C9 BKE 15 BKE C10 C10 C 0 1 Y N N -41.614 -41.564 -11.252 0.051 -1.199 -0.047 C10 BKE 16 BKE C11 C11 C 0 1 N N N -43.418 -42.856 -10.981 -0.181 -3.494 -0.036 C11 BKE 17 BKE C12 C12 C 0 1 N N N -43.627 -40.965 -12.499 -2.149 -2.212 0.039 C12 BKE 18 BKE C13 C13 C 0 1 Y N N -41.395 -38.471 -13.388 -2.932 1.048 0.048 C13 BKE 19 BKE C14 C14 C 0 1 Y N N -42.558 -37.700 -13.390 -3.183 2.059 0.975 C14 BKE 20 BKE C15 C15 C 0 1 Y N N -42.620 -36.535 -14.138 -4.420 2.669 1.010 C15 BKE 21 BKE C16 C16 C 0 1 Y N N -41.539 -36.133 -14.899 -5.411 2.280 0.127 C16 BKE 22 BKE C17 C17 C 0 1 Y N N -40.390 -36.896 -14.912 -5.169 1.277 -0.795 C17 BKE 23 BKE C18 C18 C 0 1 Y N N -40.318 -38.058 -14.161 -3.934 0.664 -0.843 C18 BKE 24 BKE H H H 0 1 N N N -34.410 -43.604 -7.374 6.525 0.747 1.700 H BKE 25 BKE HA HA H 0 1 N N N -34.907 -43.626 -9.100 6.756 -0.596 0.555 HA BKE 26 BKE HB HB H 0 1 N N N -34.795 -42.066 -8.217 7.879 0.785 0.544 HB BKE 27 BKE H2 H2 H 0 1 N N N -35.945 -42.021 -10.020 4.201 2.188 -1.842 H2 BKE 28 BKE HN2 HN2 H 0 1 N N N -45.078 -42.350 -12.022 -2.065 -4.230 0.044 HN2 BKE 29 BKE H3 H3 H 0 1 N N N -37.680 -41.075 -11.487 1.790 1.701 -1.757 H3 BKE 30 BKE H5 H5 H 0 1 N N N -40.701 -42.365 -8.742 2.447 -0.974 1.513 H5 BKE 31 BKE H6 H6 H 0 1 N N N -38.967 -43.300 -7.275 4.859 -0.494 1.420 H6 BKE 32 BKE H7 H7 H 0 1 N N N -39.226 -39.391 -11.845 -0.235 2.069 -0.050 H7 BKE 33 BKE H11 H11 H 0 1 N N N -43.922 -43.697 -10.528 0.285 -4.468 -0.052 H11 BKE 34 BKE H14 H14 H 0 1 N N N -43.412 -38.012 -12.807 -2.410 2.364 1.665 H14 BKE 35 BKE H15 H15 H 0 1 N N N -43.519 -35.937 -14.126 -4.615 3.453 1.727 H15 BKE 36 BKE H16 H16 H 0 1 N N N -41.594 -35.225 -15.481 -6.378 2.759 0.158 H16 BKE 37 BKE H17 H17 H 0 1 N N N -39.545 -36.587 -15.509 -5.947 0.977 -1.481 H17 BKE 38 BKE H18 H18 H 0 1 N N N -39.414 -38.649 -14.177 -3.744 -0.115 -1.566 H18 BKE 39 # 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 BKE C O SING N N 1 BKE N C4 SING N N 2 BKE N C7 SING Y N 3 BKE N C10 SING Y N 4 BKE O C1 SING N N 5 BKE C1 C2 DOUB Y N 6 BKE C1 C6 SING Y N 7 BKE N1 C10 SING N N 8 BKE N1 C11 DOUB N N 9 BKE O1 C12 DOUB N N 10 BKE C2 C3 SING Y N 11 BKE N2 C11 SING N N 12 BKE N2 C12 SING N N 13 BKE C3 C4 DOUB Y N 14 BKE C4 C5 SING Y N 15 BKE C5 C6 DOUB Y N 16 BKE C7 C8 DOUB Y N 17 BKE C8 C9 SING Y N 18 BKE C8 C13 SING N N 19 BKE C9 C10 DOUB Y N 20 BKE C9 C12 SING N N 21 BKE C13 C14 DOUB Y N 22 BKE C13 C18 SING Y N 23 BKE C14 C15 SING Y N 24 BKE C15 C16 DOUB Y N 25 BKE C16 C17 SING Y N 26 BKE C17 C18 DOUB Y N 27 BKE C H SING N N 28 BKE C HA SING N N 29 BKE C HB SING N N 30 BKE C2 H2 SING N N 31 BKE N2 HN2 SING N N 32 BKE C3 H3 SING N N 33 BKE C5 H5 SING N N 34 BKE C6 H6 SING N N 35 BKE C7 H7 SING N N 36 BKE C11 H11 SING N N 37 BKE C14 H14 SING N N 38 BKE C15 H15 SING N N 39 BKE C16 H16 SING N N 40 BKE C17 H17 SING N N 41 BKE C18 H18 SING N N 42 # 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 BKE SMILES ACDLabs 12.01 "O=C1c2c(cn(c2N=CN1)c3ccc(OC)cc3)c4ccccc4" BKE InChI InChI 1.03 "InChI=1S/C19H15N3O2/c1-24-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)23/h2-12H,1H3,(H,20,21,23)" BKE InChIKey InChI 1.03 VAOBJTRTUSWVKW-UHFFFAOYSA-N BKE SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24" BKE SMILES CACTVS 3.385 "COc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24" BKE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccccc4" BKE SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccccc4" # 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 BKE "SYSTEMATIC NAME" ACDLabs 12.01 "7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" BKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-(4-methoxyphenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BKE "Create component" 2014-10-30 EBI BKE "Initial release" 2016-01-20 RCSB #