data_BKI # _chem_comp.id BKI _chem_comp.name "5-(4-bromophenyl)-7-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 "C18 H12 Br N3 O" _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 366.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BKI _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 4D4J _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 BKI C C C 0 1 Y N N -36.566 -42.899 -9.166 6.266 -2.503 0.046 C BKI 1 BKI N N N 0 1 Y N N -39.738 -41.010 -11.197 2.689 -0.364 0.014 N BKI 2 BKI O O O 0 1 N N N -43.840 -39.981 -13.128 -0.318 3.013 -0.025 O BKI 3 BKI BR BR BR 0 0 N N N -41.293 -34.328 -15.868 -5.594 -0.690 -0.022 BR BKI 4 BKI C1 C1 C 0 1 Y N N -36.560 -42.823 -10.548 5.275 -2.802 0.962 C1 BKI 5 BKI N1 N1 N 0 1 N N N -41.596 -42.532 -10.785 3.503 1.990 0.012 N1 BKI 6 BKI C2 C2 C 0 1 Y N N -37.615 -42.228 -11.222 4.088 -2.095 0.954 C2 BKI 7 BKI N2 N2 N 0 1 N N N -43.610 -41.815 -11.796 1.837 3.620 -0.020 N2 BKI 8 BKI C3 C3 C 0 1 Y N N -38.678 -41.692 -10.502 3.892 -1.082 0.025 C3 BKI 9 BKI C4 C4 C 0 1 Y N N -38.687 -41.772 -9.109 4.890 -0.783 -0.893 C4 BKI 10 BKI C5 C5 C 0 1 Y N N -37.628 -42.379 -8.450 6.074 -1.494 -0.880 C5 BKI 11 BKI C6 C6 C 0 1 Y N N -39.569 -39.821 -11.868 1.442 -0.927 0.012 C6 BKI 12 BKI C7 C7 C 0 1 Y N N -40.743 -39.415 -12.446 0.504 0.054 0.001 C7 BKI 13 BKI C8 C8 C 0 1 Y N N -41.721 -40.425 -12.118 1.234 1.327 -0.005 C8 BKI 14 BKI C9 C9 C 0 1 Y N N -41.052 -41.412 -11.336 2.595 1.000 0.009 C9 BKI 15 BKI C10 C10 C 0 1 N N N -42.871 -42.663 -11.035 3.140 3.241 0.006 C10 BKI 16 BKI C11 C11 C 0 1 N N N -43.118 -40.661 -12.401 0.857 2.688 -0.017 C11 BKI 17 BKI C12 C12 C 0 1 Y N N -40.878 -38.174 -13.249 -0.968 -0.125 -0.005 C12 BKI 18 BKI C13 C13 C 0 1 Y N N -39.805 -37.703 -14.001 -1.564 -0.986 -0.925 C13 BKI 19 BKI C14 C14 C 0 1 Y N N -39.922 -36.566 -14.779 -2.934 -1.150 -0.926 C14 BKI 20 BKI C15 C15 C 0 1 Y N N -41.124 -35.892 -14.801 -3.717 -0.461 -0.015 C15 BKI 21 BKI C16 C16 C 0 1 Y N N -42.201 -36.321 -14.046 -3.130 0.395 0.901 C16 BKI 22 BKI C17 C17 C 0 1 Y N N -42.074 -37.463 -13.276 -1.760 0.562 0.913 C17 BKI 23 BKI H H H 0 1 N N N -35.741 -43.364 -8.647 7.195 -3.054 0.057 H BKI 24 BKI H1 H1 H 0 1 N N N -35.728 -43.230 -11.104 5.428 -3.590 1.685 H1 BKI 25 BKI H2 H2 H 0 1 N N N -37.612 -42.181 -12.301 3.314 -2.330 1.669 H2 BKI 26 BKI HN2 HN2 H 0 1 N N N -44.576 -42.035 -11.932 1.607 4.563 -0.024 HN2 BKI 27 BKI H4 H4 H 0 1 N N N -39.514 -41.364 -8.547 4.740 0.004 -1.617 H4 BKI 28 BKI H5 H5 H 0 1 N N N -37.633 -42.446 -7.372 6.850 -1.263 -1.594 H5 BKI 29 BKI H6 H6 H 0 1 N N N -38.636 -39.280 -11.931 1.236 -1.987 0.019 H6 BKI 30 BKI H10 H10 H 0 1 N N N -43.378 -43.513 -10.602 3.904 4.004 0.009 H10 BKI 31 BKI H13 H13 H 0 1 N N N -38.865 -38.235 -13.976 -0.955 -1.524 -1.636 H13 BKI 32 BKI H14 H14 H 0 1 N N N -39.084 -36.211 -15.361 -3.397 -1.816 -1.638 H14 BKI 33 BKI H16 H16 H 0 1 N N N -43.130 -35.771 -14.058 -3.745 0.931 1.609 H16 BKI 34 BKI H17 H17 H 0 1 N N N -42.913 -37.807 -12.689 -1.303 1.227 1.631 H17 BKI 35 # 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 BKI C C1 DOUB Y N 1 BKI C C5 SING Y N 2 BKI N C3 SING N N 3 BKI N C6 SING Y N 4 BKI N C9 SING Y N 5 BKI O C11 DOUB N N 6 BKI BR C15 SING N N 7 BKI C1 C2 SING Y N 8 BKI N1 C9 SING N N 9 BKI N1 C10 DOUB N N 10 BKI C2 C3 DOUB Y N 11 BKI N2 C10 SING N N 12 BKI N2 C11 SING N N 13 BKI C3 C4 SING Y N 14 BKI C4 C5 DOUB Y N 15 BKI C6 C7 DOUB Y N 16 BKI C7 C8 SING Y N 17 BKI C7 C12 SING N N 18 BKI C8 C9 DOUB Y N 19 BKI C8 C11 SING N N 20 BKI C12 C13 DOUB Y N 21 BKI C12 C17 SING Y N 22 BKI C13 C14 SING Y N 23 BKI C14 C15 DOUB Y N 24 BKI C15 C16 SING Y N 25 BKI C16 C17 DOUB Y N 26 BKI C H SING N N 27 BKI C1 H1 SING N N 28 BKI C2 H2 SING N N 29 BKI N2 HN2 SING N N 30 BKI C4 H4 SING N N 31 BKI C5 H5 SING N N 32 BKI C6 H6 SING N N 33 BKI C10 H10 SING N N 34 BKI C13 H13 SING N N 35 BKI C14 H14 SING N N 36 BKI C16 H16 SING N N 37 BKI C17 H17 SING N N 38 # 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 BKI SMILES ACDLabs 12.01 "Brc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4" BKI InChI InChI 1.03 "InChI=1S/C18H12BrN3O/c19-13-8-6-12(7-9-13)15-10-22(14-4-2-1-3-5-14)17-16(15)18(23)21-11-20-17/h1-11H,(H,20,21,23)" BKI InChIKey InChI 1.03 CPYVKWBLVMVKFH-UHFFFAOYSA-N BKI SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24" BKI SMILES CACTVS 3.385 "Brc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24" BKI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Br" BKI SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Br" # 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 BKI "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" BKI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-bromophenyl)-7-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 BKI "Create component" 2014-10-30 EBI BKI "Initial release" 2016-01-20 RCSB #