data_35O # _chem_comp.id 35O _chem_comp.name "N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-19 _chem_comp.pdbx_modified_date 2014-12-05 _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 396.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 35O _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 4QGE _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 35O C4 C4 C 0 1 N N N 78.756 49.272 40.101 6.019 -1.689 1.421 C4 35O 1 35O C1 C1 C 0 1 N N N 79.602 49.475 38.856 7.215 -2.524 0.918 C1 35O 2 35O C2 C2 C 0 1 N N N 80.853 50.041 39.506 6.602 -3.456 -0.157 C2 35O 3 35O C3 C3 C 0 1 N N N 80.296 51.085 40.465 5.567 -2.539 -0.854 C3 35O 4 35O C5 C5 C 0 1 N N N 78.844 50.676 40.674 4.971 -1.699 0.295 C5 35O 5 35O N8 N8 N 0 1 Y N N 78.401 50.778 42.082 4.716 -0.331 -0.164 N8 35O 6 35O C11 C11 C 0 1 Y N N 77.323 51.457 42.469 3.527 0.301 -0.133 C11 35O 7 35O N13 N13 N 0 1 N N N 76.396 52.164 41.808 2.265 -0.046 0.284 N13 35O 8 35O N9 N9 N 0 1 Y N N 78.937 50.324 42.972 5.668 0.543 -0.704 N9 35O 9 35O C10 C10 C 0 1 Y N N 78.325 50.624 44.117 5.091 1.676 -1.003 C10 35O 10 35O C12 C12 C 0 1 Y N N 77.267 51.361 43.792 3.729 1.576 -0.660 C12 35O 11 35O C16 C16 C 0 1 N N N 76.294 51.967 44.465 2.578 2.484 -0.742 C16 35O 12 35O O17 O17 O 0 1 N N N 76.444 52.052 45.815 2.703 3.610 -1.196 O17 35O 13 35O N15 N15 N 0 1 N N N 75.355 52.675 43.817 1.386 2.048 -0.308 N15 35O 14 35O C14 C14 C 0 1 N N N 75.409 52.773 42.481 1.237 0.837 0.184 C14 35O 15 35O N18 N18 N 0 1 N N N 74.558 53.566 41.834 -0.004 0.450 0.611 N18 35O 16 35O C19 C19 C 0 1 N N R 74.661 53.804 40.387 -1.133 1.378 0.517 C19 35O 17 35O C20 C20 C 0 1 N N N 73.739 54.954 39.974 -1.153 2.284 1.749 C20 35O 18 35O C21 C21 C 0 1 N N N 74.279 52.534 39.623 -2.420 0.597 0.447 C21 35O 19 35O O22 O22 O 0 1 N N N 73.109 52.153 39.602 -2.397 -0.615 0.474 O22 35O 20 35O N23 N23 N 0 1 N N N 75.267 52.047 38.857 -3.598 1.246 0.355 N23 35O 21 35O C24 C24 C 0 1 Y N N 75.096 50.938 38.138 -4.785 0.523 0.179 C24 35O 22 35O C29 C29 C 0 1 Y N N 76.161 50.466 37.378 -5.970 0.986 0.736 C29 35O 23 35O C28 C28 C 0 1 Y N N 76.042 49.286 36.653 -7.140 0.275 0.557 C28 35O 24 35O C27 C27 C 0 1 Y N N 74.854 48.563 36.680 -7.132 -0.901 -0.178 C27 35O 25 35O O30 O30 O 0 1 N N N 74.751 47.421 35.947 -8.285 -1.601 -0.353 O30 35O 26 35O C31 C31 C 0 1 N N N 73.474 46.797 36.109 -8.204 -2.803 -1.121 C31 35O 27 35O C26 C26 C 0 1 Y N N 73.781 49.043 37.425 -5.949 -1.364 -0.735 C26 35O 28 35O C25 C25 C 0 1 Y N N 73.900 50.227 38.145 -4.778 -0.655 -0.557 C25 35O 29 35O H1 H1 H 0 1 N N N 77.721 48.990 39.856 5.603 -2.139 2.322 H1 35O 30 35O H2 H2 H 0 1 N N N 79.190 48.522 40.778 6.337 -0.667 1.627 H2 35O 31 35O H3 H3 H 0 1 N N N 79.142 50.189 38.157 7.972 -1.878 0.475 H3 35O 32 35O H4 H4 H 0 1 N N N 79.801 48.527 38.334 7.641 -3.110 1.732 H4 35O 33 35O H5 H5 H 0 1 N N N 81.405 49.260 40.049 7.364 -3.785 -0.863 H5 35O 34 35O H6 H6 H 0 1 N N N 81.513 50.504 38.757 6.110 -4.311 0.308 H6 35O 35 35O H7 H7 H 0 1 N N N 80.845 51.070 41.418 6.058 -1.895 -1.583 H7 35O 36 35O H8 H8 H 0 1 N N N 80.357 52.090 40.023 4.790 -3.135 -1.333 H8 35O 37 35O H9 H9 H 0 1 N N N 78.213 51.335 40.060 4.046 -2.153 0.649 H9 35O 38 35O H10 H10 H 0 1 N N N 76.440 52.237 40.812 2.106 -0.929 0.654 H10 35O 39 35O H11 H11 H 0 1 N N N 78.628 50.328 45.110 5.575 2.539 -1.435 H11 35O 40 35O H12 H12 H 0 1 N N N 73.826 54.014 42.348 -0.135 -0.439 0.977 H12 35O 41 35O H13 H13 H 0 1 N N N 75.697 54.072 40.131 -1.029 1.987 -0.381 H13 35O 42 35O H14 H14 H 0 1 N N N 74.017 55.864 40.526 -0.222 2.849 1.800 H14 35O 43 35O H15 H15 H 0 1 N N N 73.840 55.135 38.894 -1.993 2.975 1.679 H15 35O 44 35O H16 H16 H 0 1 N N N 72.697 54.689 40.206 -1.257 1.675 2.647 H16 35O 45 35O H17 H17 H 0 1 N N N 76.146 52.524 38.825 -3.624 2.214 0.411 H17 35O 46 35O H18 H18 H 0 1 N N N 77.087 51.021 37.351 -5.976 1.901 1.309 H18 35O 47 35O H19 H19 H 0 1 N N N 76.875 48.929 36.066 -8.061 0.635 0.990 H19 35O 48 35O H20 H20 H 0 1 N N N 73.433 45.881 35.502 -9.191 -3.262 -1.184 H20 35O 49 35O H21 H21 H 0 1 N N N 73.323 46.542 37.168 -7.847 -2.570 -2.124 H21 35O 50 35O H22 H22 H 0 1 N N N 72.684 47.489 35.782 -7.511 -3.495 -0.641 H22 35O 51 35O H23 H23 H 0 1 N N N 72.851 48.493 37.444 -5.943 -2.280 -1.307 H23 35O 52 35O H24 H24 H 0 1 N N N 73.059 50.597 38.713 -3.857 -1.013 -0.994 H24 35O 53 # 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 35O O30 C31 SING N N 1 35O O30 C27 SING N N 2 35O C28 C27 DOUB Y N 3 35O C28 C29 SING Y N 4 35O C27 C26 SING Y N 5 35O C29 C24 DOUB Y N 6 35O C26 C25 DOUB Y N 7 35O C24 C25 SING Y N 8 35O C24 N23 SING N N 9 35O C1 C2 SING N N 10 35O C1 C4 SING N N 11 35O N23 C21 SING N N 12 35O C2 C3 SING N N 13 35O O22 C21 DOUB N N 14 35O C21 C19 SING N N 15 35O C20 C19 SING N N 16 35O C4 C5 SING N N 17 35O C19 N18 SING N N 18 35O C3 C5 SING N N 19 35O C5 N8 SING N N 20 35O N13 C11 SING N N 21 35O N13 C14 SING N N 22 35O N18 C14 SING N N 23 35O N8 C11 SING Y N 24 35O N8 N9 SING Y N 25 35O C11 C12 DOUB Y N 26 35O C14 N15 DOUB N N 27 35O N9 C10 DOUB Y N 28 35O C12 C10 SING Y N 29 35O C12 C16 SING N N 30 35O N15 C16 SING N N 31 35O C16 O17 DOUB N N 32 35O C4 H1 SING N N 33 35O C4 H2 SING N N 34 35O C1 H3 SING N N 35 35O C1 H4 SING N N 36 35O C2 H5 SING N N 37 35O C2 H6 SING N N 38 35O C3 H7 SING N N 39 35O C3 H8 SING N N 40 35O C5 H9 SING N N 41 35O N13 H10 SING N N 42 35O C10 H11 SING N N 43 35O N18 H12 SING N N 44 35O C19 H13 SING N N 45 35O C20 H14 SING N N 46 35O C20 H15 SING N N 47 35O C20 H16 SING N N 48 35O N23 H17 SING N N 49 35O C29 H18 SING N N 50 35O C28 H19 SING N N 51 35O C31 H20 SING N N 52 35O C31 H21 SING N N 53 35O C31 H22 SING N N 54 35O C26 H23 SING N N 55 35O C25 H24 SING N N 56 # 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 35O SMILES ACDLabs 12.01 "O=C(Nc1ccc(OC)cc1)C(NC2=NC(=O)c3c(N2)n(nc3)C4CCCC4)C" 35O InChI InChI 1.03 "InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1" 35O InChIKey InChI 1.03 UBBCZBKJYNXHGT-GFCCVEGCSA-N 35O SMILES_CANONICAL CACTVS 3.385 "COc1ccc(NC(=O)[C@@H](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1" 35O SMILES CACTVS 3.385 "COc1ccc(NC(=O)[CH](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1" 35O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4" 35O SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4" # 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 35O "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide" 35O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[(1-cyclopentyl-4-oxidanylidene-7H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(4-methoxyphenyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 35O "Create component" 2014-06-19 RCSB 35O "Initial release" 2014-12-10 RCSB #