data_WTC # _chem_comp.id WTC _chem_comp.name "6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 294.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WTC _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 3JSI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 WTC C1 C1 C 0 1 Y N N 77.390 52.075 43.810 -1.304 2.076 -0.006 C1 WTC 1 WTC C2 C2 C 0 1 Y N N 77.345 52.193 42.405 -0.758 0.783 -0.003 C2 WTC 2 WTC N3 N3 N 0 1 Y N N 78.466 51.586 41.929 -1.807 -0.080 0.003 N3 WTC 3 WTC N4 N4 N 0 1 Y N N 79.207 51.100 43.015 -2.991 0.666 0.003 N4 WTC 4 WTC C5 C5 C 0 1 Y N N 78.572 51.373 44.123 -2.704 1.939 -0.002 C5 WTC 5 WTC C6 C6 C 0 1 N N N 76.286 52.667 44.588 -0.383 3.213 -0.017 C6 WTC 6 WTC N7 N7 N 0 1 N N N 75.300 53.291 43.886 0.943 2.943 -0.017 N7 WTC 7 WTC C8 C8 C 0 1 N N N 75.335 53.351 42.523 1.380 1.658 -0.007 C8 WTC 8 WTC N9 N9 N 0 1 N N N 76.309 52.834 41.820 0.576 0.636 -0.006 N9 WTC 9 WTC C10 C10 C 0 1 N N N 78.848 51.519 40.515 -1.714 -1.542 0.008 C10 WTC 10 WTC C11 C11 C 0 1 N N N 78.816 50.085 39.973 -2.420 -2.119 -1.232 C11 WTC 11 WTC C12 C12 C 0 1 N N N 80.039 50.001 39.039 -3.557 -3.022 -0.711 C12 WTC 12 WTC C13 C13 C 0 1 N N N 81.106 50.839 39.787 -3.857 -2.475 0.707 C13 WTC 13 WTC C14 C14 C 0 1 N N N 80.292 52.040 40.326 -2.446 -2.114 1.239 C14 WTC 14 WTC O15 O15 O 0 1 N N N 76.251 52.623 45.810 -0.794 4.360 -0.027 O15 WTC 15 WTC C16 C16 C 0 1 N N N 74.211 54.061 41.807 2.866 1.405 -0.008 C16 WTC 16 WTC C17 C17 C 0 1 Y N N 74.606 55.495 41.547 3.121 -0.080 0.004 C17 WTC 17 WTC C18 C18 C 0 1 Y N N 74.609 55.993 40.254 3.235 -0.753 1.206 C18 WTC 18 WTC C19 C19 C 0 1 Y N N 74.975 57.312 40.010 3.470 -2.115 1.217 C19 WTC 19 WTC C20 C20 C 0 1 Y N N 75.342 58.143 41.058 3.591 -2.805 0.026 C20 WTC 20 WTC C21 C21 C 0 1 Y N N 75.343 57.647 42.352 3.476 -2.133 -1.177 C21 WTC 21 WTC C22 C22 C 0 1 Y N N 74.972 56.329 42.595 3.236 -0.772 -1.188 C22 WTC 22 WTC H5 H5 H 0 1 N N N 78.899 51.105 45.117 -3.419 2.748 -0.008 H5 WTC 23 WTC HN7 HN7 H 0 1 N N N 74.538 53.712 44.377 1.584 3.671 -0.024 HN7 WTC 24 WTC H10 H10 H 0 1 N N N 78.119 52.136 39.969 -0.668 -1.850 0.019 H10 WTC 25 WTC H11 H11 H 0 1 N N N 78.887 49.350 40.788 -2.831 -1.312 -1.837 H11 WTC 26 WTC H11A H11A H 0 0 N N N 77.883 49.888 39.425 -1.717 -2.707 -1.822 H11A WTC 27 WTC H12 H12 H 0 1 N N N 80.368 48.962 38.892 -4.437 -2.932 -1.348 H12 WTC 28 WTC H12A H12A H 0 0 N N N 79.820 50.416 38.044 -3.227 -4.059 -0.659 H12A WTC 29 WTC H13 H13 H 0 1 N N N 81.574 50.267 40.602 -4.489 -1.589 0.654 H13 WTC 30 WTC H13A H13A H 0 0 N N N 81.913 51.164 39.113 -4.318 -3.244 1.327 H13A WTC 31 WTC H14 H14 H 0 1 N N N 80.314 52.876 39.612 -1.937 -3.005 1.607 H14 WTC 32 WTC H14A H14A H 0 0 N N N 80.706 52.393 41.282 -2.516 -1.362 2.025 H14A WTC 33 WTC H16 H16 H 0 1 N N N 74.010 53.557 40.850 3.309 1.842 -0.902 H16 WTC 34 WTC H16A H16A H 0 0 N N N 73.306 54.038 42.432 3.312 1.857 0.877 H16A WTC 35 WTC H18 H18 H 0 1 N N N 74.326 55.353 39.431 3.141 -0.213 2.138 H18 WTC 36 WTC H19 H19 H 0 1 N N N 74.973 57.691 38.999 3.560 -2.640 2.157 H19 WTC 37 WTC H20 H20 H 0 1 N N N 75.625 59.168 40.867 3.775 -3.869 0.034 H20 WTC 38 WTC H21 H21 H 0 1 N N N 75.633 58.285 43.174 3.571 -2.672 -2.108 H21 WTC 39 WTC H22 H22 H 0 1 N N N 74.969 55.951 43.607 3.143 -0.247 -2.127 H22 WTC 40 # 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 WTC C2 C1 DOUB Y N 1 WTC C1 C5 SING Y N 2 WTC C1 C6 SING N N 3 WTC N9 C2 SING N N 4 WTC N3 C2 SING Y N 5 WTC C10 N3 SING N N 6 WTC N3 N4 SING Y N 7 WTC N4 C5 DOUB Y N 8 WTC C5 H5 SING N N 9 WTC N7 C6 SING N N 10 WTC C6 O15 DOUB N N 11 WTC C8 N7 SING N N 12 WTC N7 HN7 SING N N 13 WTC C16 C8 SING N N 14 WTC N9 C8 DOUB N N 15 WTC C11 C10 SING N N 16 WTC C14 C10 SING N N 17 WTC C10 H10 SING N N 18 WTC C12 C11 SING N N 19 WTC C11 H11 SING N N 20 WTC C11 H11A SING N N 21 WTC C12 C13 SING N N 22 WTC C12 H12 SING N N 23 WTC C12 H12A SING N N 24 WTC C13 C14 SING N N 25 WTC C13 H13 SING N N 26 WTC C13 H13A SING N N 27 WTC C14 H14 SING N N 28 WTC C14 H14A SING N N 29 WTC C17 C16 SING N N 30 WTC C16 H16 SING N N 31 WTC C16 H16A SING N N 32 WTC C18 C17 DOUB Y N 33 WTC C17 C22 SING Y N 34 WTC C19 C18 SING Y N 35 WTC C18 H18 SING N N 36 WTC C19 C20 DOUB Y N 37 WTC C19 H19 SING N N 38 WTC C20 C21 SING Y N 39 WTC C20 H20 SING N N 40 WTC C21 C22 DOUB Y N 41 WTC C21 H21 SING N N 42 WTC C22 H22 SING N N 43 # 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 WTC SMILES ACDLabs 11.02 "O=C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4" WTC SMILES_CANONICAL CACTVS 3.352 "O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4" WTC SMILES CACTVS 3.352 "O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4" WTC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2" WTC SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2" WTC InChI InChI 1.03 "InChI=1S/C17H18N4O/c22-17-14-11-18-21(13-8-4-5-9-13)16(14)19-15(20-17)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,20,22)" WTC InChIKey InChI 1.03 FVOYQCUKGQGDKH-UHFFFAOYSA-N # 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 WTC "SYSTEMATIC NAME" ACDLabs 11.02 "6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" WTC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-cyclopentyl-6-(phenylmethyl)-5H-pyrazolo[3,4-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 WTC "Create component" 2009-09-11 RCSB WTC "Modify aromatic_flag" 2011-06-04 RCSB WTC "Modify descriptor" 2011-06-04 RCSB #