data_BKS # _chem_comp.id BKS _chem_comp.name "5-(4-chlorophenyl)-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 Cl 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 321.760 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BKS _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 4D4L _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 BKS C C C 0 1 Y N N -36.580 -43.122 -9.098 -5.641 2.221 0.050 C BKS 1 BKS N N N 0 1 Y N N -39.530 -40.951 -11.180 -1.927 0.331 0.013 N BKS 2 BKS O O O 0 1 N N N -43.609 -39.816 -13.087 1.304 -2.833 -0.026 O BKS 3 BKS CL CL CL 0 0 N N N -41.089 -34.257 -15.553 6.163 1.189 -0.038 CL BKS 4 BKS C1 C1 C 0 1 Y N N -37.153 -43.650 -10.242 -4.671 2.589 0.964 C1 BKS 5 BKS N1 N1 N 0 1 N N N -41.417 -42.438 -10.776 -2.578 -2.072 0.016 N1 BKS 6 BKS C2 C2 C 0 1 Y N N -38.110 -42.931 -10.943 -3.439 1.964 0.954 C2 BKS 7 BKS N2 N2 N 0 1 N N N -43.414 -41.690 -11.799 -0.805 -3.586 -0.017 N2 BKS 8 BKS C3 C3 C 0 1 Y N N -38.495 -41.673 -10.488 -3.175 0.966 0.026 C3 BKS 9 BKS C4 C4 C 0 1 Y N N -37.915 -41.140 -9.339 -4.152 0.599 -0.890 C4 BKS 10 BKS C5 C5 C 0 1 Y N N -36.961 -41.871 -8.650 -5.382 1.227 -0.876 C5 BKS 11 BKS C6 C6 C 0 1 Y N N -39.343 -39.757 -11.836 -0.720 0.978 0.009 C6 BKS 12 BKS C7 C7 C 0 1 Y N N -40.516 -39.326 -12.397 0.282 0.063 -0.003 C7 BKS 13 BKS C8 C8 C 0 1 Y N N -41.504 -40.327 -12.090 -0.360 -1.257 -0.006 C8 BKS 14 BKS C9 C9 C 0 1 Y N N -40.854 -41.325 -11.316 -1.739 -1.023 0.010 C9 BKS 15 BKS C10 C10 C 0 1 N N N -42.691 -42.554 -11.042 -2.131 -3.296 0.011 C10 BKS 16 BKS C11 C11 C 0 1 N N N -42.900 -40.532 -12.379 0.109 -2.589 -0.017 C11 BKS 17 BKS C12 C12 C 0 1 Y N N -40.652 -38.062 -13.163 1.738 0.342 -0.011 C12 BKS 18 BKS C13 C13 C 0 1 Y N N -41.805 -37.292 -13.064 2.273 1.241 -0.933 C13 BKS 19 BKS C14 C14 C 0 1 Y N N -41.942 -36.118 -13.789 3.629 1.497 -0.937 C14 BKS 20 BKS C15 C15 C 0 1 Y N N -40.917 -35.728 -14.623 4.458 0.863 -0.027 C15 BKS 21 BKS C16 C16 C 0 1 Y N N -39.760 -36.462 -14.740 3.932 -0.030 0.891 C16 BKS 22 BKS C17 C17 C 0 1 Y N N -39.630 -37.630 -14.004 2.577 -0.289 0.907 C17 BKS 23 BKS H H H 0 1 N N N -35.836 -43.687 -8.556 -6.605 2.708 0.062 H BKS 24 BKS H1 H1 H 0 1 N N N -36.853 -44.627 -10.591 -4.876 3.366 1.685 H1 BKS 25 BKS H2 H2 H 0 1 N N N -38.554 -43.345 -11.836 -2.681 2.253 1.668 H2 BKS 26 BKS HN2 HN2 H 0 1 N N N -44.380 -41.898 -11.951 -0.512 -4.510 -0.020 HN2 BKS 27 BKS H4 H4 H 0 1 N N N -38.208 -40.162 -8.987 -3.950 -0.178 -1.613 H4 BKS 28 BKS H5 H5 H 0 1 N N N -36.512 -41.461 -7.757 -6.142 0.942 -1.589 H5 BKS 29 BKS H6 H6 H 0 1 N N N -38.402 -39.232 -11.900 -0.587 2.049 0.014 H6 BKS 30 BKS H10 H10 H 0 1 N N N -43.210 -43.405 -10.626 -2.841 -4.110 0.016 H10 BKS 31 BKS H13 H13 H 0 1 N N N -42.605 -37.613 -12.413 1.627 1.735 -1.644 H13 BKS 32 BKS H14 H14 H 0 1 N N N -42.837 -35.520 -13.701 4.044 2.193 -1.651 H14 BKS 33 BKS H16 H16 H 0 1 N N N -38.966 -36.134 -15.394 4.583 -0.522 1.598 H16 BKS 34 BKS H17 H17 H 0 1 N N N -38.724 -38.212 -14.084 2.167 -0.982 1.626 H17 BKS 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 BKS C C1 DOUB Y N 1 BKS C C5 SING Y N 2 BKS N C3 SING N N 3 BKS N C6 SING Y N 4 BKS N C9 SING Y N 5 BKS O C11 DOUB N N 6 BKS CL C15 SING N N 7 BKS C1 C2 SING Y N 8 BKS N1 C9 SING N N 9 BKS N1 C10 DOUB N N 10 BKS C2 C3 DOUB Y N 11 BKS N2 C10 SING N N 12 BKS N2 C11 SING N N 13 BKS C3 C4 SING Y N 14 BKS C4 C5 DOUB Y N 15 BKS C6 C7 DOUB Y N 16 BKS C7 C8 SING Y N 17 BKS C7 C12 SING N N 18 BKS C8 C9 DOUB Y N 19 BKS C8 C11 SING N N 20 BKS C12 C13 DOUB Y N 21 BKS C12 C17 SING Y N 22 BKS C13 C14 SING Y N 23 BKS C14 C15 DOUB Y N 24 BKS C15 C16 SING Y N 25 BKS C16 C17 DOUB Y N 26 BKS C H SING N N 27 BKS C1 H1 SING N N 28 BKS C2 H2 SING N N 29 BKS N2 HN2 SING N N 30 BKS C4 H4 SING N N 31 BKS C5 H5 SING N N 32 BKS C6 H6 SING N N 33 BKS C10 H10 SING N N 34 BKS C13 H13 SING N N 35 BKS C14 H14 SING N N 36 BKS C16 H16 SING N N 37 BKS 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 BKS SMILES ACDLabs 12.01 "Clc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4" BKS InChI InChI 1.03 "InChI=1S/C18H12ClN3O/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)" BKS InChIKey InChI 1.03 VUHYRUNDSUZARS-UHFFFAOYSA-N BKS SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24" BKS SMILES CACTVS 3.385 "Clc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24" BKS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Cl" BKS SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Cl" # 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 BKS "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" BKS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-chlorophenyl)-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 BKS "Create component" 2014-10-30 EBI BKS "Initial release" 2016-01-20 RCSB #