data_BKV # _chem_comp.id BKV _chem_comp.name "7-(4-bromophenyl)-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 "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 BKV _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 4D4M _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 BKV C C C 0 1 Y N N -36.998 -42.962 -8.921 6.082 -2.630 0.043 C BKV 1 BKV N N N 0 1 Y N N -40.851 -39.382 -12.592 0.298 0.124 0.007 N BKV 2 BKV O O O 0 1 N N N -41.897 -43.393 -10.544 4.438 1.944 0.003 O BKV 3 BKV BR BR BR 0 0 N N N -41.332 -34.354 -15.985 -5.725 -0.539 -0.026 BR BKV 4 BKV C1 C1 C 0 1 Y N N -38.279 -42.789 -8.435 5.089 -2.919 0.962 C1 BKV 5 BKV N1 N1 N 0 1 N N N -43.488 -42.287 -11.751 2.731 3.392 -0.013 N1 BKV 6 BKV C2 C2 C 0 1 Y N N -39.247 -42.176 -9.217 3.911 -2.200 0.958 C2 BKV 7 BKV N2 N2 N 0 1 N N N -43.117 -40.247 -12.906 0.538 2.602 -0.011 N2 BKV 8 BKV C3 C3 C 0 1 Y N N -38.943 -41.730 -10.499 3.723 -1.181 0.026 C3 BKV 9 BKV C4 C4 C 0 1 Y N N -37.652 -41.927 -10.987 4.727 -0.894 -0.897 C4 BKV 10 BKV C5 C5 C 0 1 Y N N -36.686 -42.534 -10.196 5.901 -1.619 -0.884 C5 BKV 11 BKV C6 C6 C 0 1 Y N N -39.958 -41.007 -11.306 2.460 -0.405 0.016 C6 BKV 12 BKV C7 C7 C 0 1 Y N N -39.727 -39.805 -11.918 1.198 -0.907 0.017 C7 BKV 13 BKV C8 C8 C 0 1 Y N N -41.849 -40.323 -12.397 0.951 1.324 -0.001 C8 BKV 14 BKV C9 C9 C 0 1 Y N N -41.329 -41.341 -11.589 2.325 1.056 0.005 C9 BKV 15 BKV C10 C10 C 0 1 N N N -42.201 -42.425 -11.231 3.234 2.137 -0.001 C10 BKV 16 BKV C11 C11 C 0 1 N N N -43.884 -41.254 -12.539 1.388 3.589 -0.017 C11 BKV 17 BKV C12 C12 C 0 1 Y N N -40.924 -38.158 -13.339 -1.095 -0.030 -0.001 C12 BKV 18 BKV C13 C13 C 0 1 Y N N -39.898 -37.808 -14.214 -1.696 -0.878 -0.921 C13 BKV 19 BKV C14 C14 C 0 1 Y N N -40.011 -36.674 -14.998 -3.069 -1.027 -0.926 C14 BKV 20 BKV C15 C15 C 0 1 Y N N -41.156 -35.902 -14.897 -3.845 -0.332 -0.016 C15 BKV 21 BKV C16 C16 C 0 1 Y N N -42.167 -36.218 -14.012 -3.249 0.514 0.902 C16 BKV 22 BKV C17 C17 C 0 1 Y N N -42.047 -37.348 -13.230 -1.875 0.662 0.915 C17 BKV 23 BKV H H H 0 1 N N N -36.243 -43.430 -8.306 7.004 -3.192 0.053 H BKV 24 BKV H1 H1 H 0 1 N N N -38.528 -43.132 -7.442 5.237 -3.709 1.684 H1 BKV 25 BKV HN1 HN1 H 0 1 N N N -44.161 -42.993 -11.530 3.332 4.154 -0.017 HN1 BKV 26 BKV H2 H2 H 0 1 N N N -40.245 -42.044 -8.827 3.137 -2.427 1.676 H2 BKV 27 BKV H4 H4 H 0 1 N N N -37.402 -41.605 -11.987 4.587 -0.105 -1.622 H4 BKV 28 BKV H5 H5 H 0 1 N N N -35.686 -42.672 -10.580 6.680 -1.398 -1.599 H5 BKV 29 BKV H7 H7 H 0 1 N N N -38.793 -39.264 -11.878 0.944 -1.957 0.024 H7 BKV 30 BKV H11 H11 H 0 1 N N N -44.905 -41.258 -12.892 1.011 4.601 -0.025 H11 BKV 31 BKV H13 H13 H 0 1 N N N -39.013 -38.423 -14.280 -1.090 -1.420 -1.632 H13 BKV 32 BKV H14 H14 H 0 1 N N N -39.219 -36.395 -15.678 -3.537 -1.687 -1.642 H14 BKV 33 BKV H16 H16 H 0 1 N N N -43.041 -35.588 -13.933 -3.857 1.056 1.611 H16 BKV 34 BKV H17 H17 H 0 1 N N N -42.829 -37.604 -12.530 -1.410 1.319 1.635 H17 BKV 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 BKV C C1 DOUB Y N 1 BKV C C5 SING Y N 2 BKV N C7 SING Y N 3 BKV N C8 SING Y N 4 BKV N C12 SING N N 5 BKV O C10 DOUB N N 6 BKV BR C15 SING N N 7 BKV C1 C2 SING Y N 8 BKV N1 C10 SING N N 9 BKV N1 C11 SING N N 10 BKV C2 C3 DOUB Y N 11 BKV N2 C8 SING N N 12 BKV N2 C11 DOUB N N 13 BKV C3 C4 SING Y N 14 BKV C3 C6 SING N N 15 BKV C4 C5 DOUB Y N 16 BKV C6 C7 DOUB Y N 17 BKV C6 C9 SING Y N 18 BKV C8 C9 DOUB Y N 19 BKV C9 C10 SING N N 20 BKV C12 C13 DOUB Y N 21 BKV C12 C17 SING Y N 22 BKV C13 C14 SING Y N 23 BKV C14 C15 DOUB Y N 24 BKV C15 C16 SING Y N 25 BKV C16 C17 DOUB Y N 26 BKV C H SING N N 27 BKV C1 H1 SING N N 28 BKV N1 HN1 SING N N 29 BKV C2 H2 SING N N 30 BKV C4 H4 SING N N 31 BKV C5 H5 SING N N 32 BKV C7 H7 SING N N 33 BKV C11 H11 SING N N 34 BKV C13 H13 SING N N 35 BKV C14 H14 SING N N 36 BKV C16 H16 SING N N 37 BKV 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 BKV SMILES ACDLabs 12.01 "Brc1ccc(cc1)n3cc(c2C(=O)NC=Nc23)c4ccccc4" BKV InChI InChI 1.03 "InChI=1S/C18H12BrN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)" BKV InChIKey InChI 1.03 PNDQJUVRRFIFTM-UHFFFAOYSA-N BKV SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24" BKV SMILES CACTVS 3.385 "Brc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24" BKV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cn(c3c2C(=O)NC=N3)c4ccc(cc4)Br" BKV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cn(c3c2C(=O)NC=N3)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 BKV "SYSTEMATIC NAME" ACDLabs 12.01 "7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" BKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-(4-bromophenyl)-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 BKV "Create component" 2014-10-30 EBI BKV "Initial release" 2016-01-20 RCSB #