data_JPK # _chem_comp.id JPK _chem_comp.name "2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-02-14 _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 380.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPK _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 6R1S _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 JPK C4 C1 C 0 1 Y N N -6.426 -25.573 5.871 -7.303 1.071 1.616 C4 JPK 1 JPK C14 C2 C 0 1 N N N -17.498 -30.378 -0.407 5.505 0.688 -0.268 C14 JPK 2 JPK C5 C3 C 0 1 Y N N -7.650 -26.141 5.545 -5.923 1.097 1.541 C5 JPK 3 JPK C6 C4 C 0 1 Y N N -7.815 -26.866 4.369 -5.298 1.113 0.309 C6 JPK 4 JPK C11 C5 C 0 1 Y N N -13.774 -28.369 3.721 0.798 -3.031 -0.029 C11 JPK 5 JPK C7 C6 C 0 1 N N N -9.076 -27.421 4.100 -3.793 1.142 0.227 C7 JPK 6 JPK C8 C7 C 0 1 N N N -9.503 -26.826 2.793 -3.265 -0.269 0.196 C8 JPK 7 JPK C9 C8 C 0 1 N N N -11.665 -27.744 3.253 -1.423 -1.862 0.093 C9 JPK 8 JPK C10 C9 C 0 1 Y N N -12.845 -28.164 2.727 0.081 -1.833 0.012 C10 JPK 9 JPK C12 C10 C 0 1 Y N N -15.017 -28.846 3.436 2.161 -2.995 -0.097 C12 JPK 10 JPK C13 C11 C 0 1 Y N N -16.325 -29.774 0.460 4.225 -0.106 -0.203 C13 JPK 11 JPK N1 N1 N 0 1 N N N -10.763 -27.047 2.385 -1.937 -0.490 0.124 N1 JPK 12 JPK N2 N2 N 0 1 Y N N -15.283 -29.134 2.198 2.791 -1.781 -0.129 N2 JPK 13 JPK C3 C12 C 0 1 Y N N -5.343 -25.720 5.012 -8.058 1.054 0.458 C3 JPK 14 JPK N3 N3 N 0 1 Y N N -16.438 -29.628 1.757 4.140 -1.416 -0.198 N3 JPK 15 JPK C15 C13 C 0 1 N N N -17.288 -31.864 -0.357 5.946 1.065 1.150 C15 JPK 16 JPK C16 C14 C 0 1 N N N -18.028 -32.630 -1.437 7.202 1.937 1.069 C16 JPK 17 JPK O3 O1 O 0 1 N N N -19.202 -31.895 -1.795 6.927 3.095 0.279 O3 JPK 18 JPK C17 C15 C 0 1 N N N -18.736 -30.735 -2.520 6.555 2.806 -1.070 C17 JPK 19 JPK C18 C16 C 0 1 N N N -17.511 -30.032 -1.874 5.273 1.969 -1.076 C18 JPK 20 JPK C19 C17 C 0 1 Y N N -15.084 -29.400 0.110 2.947 0.430 -0.139 C19 JPK 21 JPK C20 C18 C 0 1 Y N N -14.422 -28.981 1.207 2.049 -0.628 -0.093 C20 JPK 22 JPK N4 N4 N 0 1 Y N N -13.172 -28.488 1.463 0.712 -0.680 -0.020 N4 JPK 23 JPK O2 O2 O 0 1 N N N -15.829 -29.000 4.342 2.877 -4.142 -0.132 O2 JPK 24 JPK O1 O3 O 0 1 N N N -8.708 -26.183 2.135 -4.034 -1.206 0.236 O1 JPK 25 JPK C21 C19 C 0 1 Y N N -6.707 -27.029 3.530 -6.053 1.101 -0.850 C21 JPK 26 JPK C2 C20 C 0 1 Y N N -5.474 -26.446 3.839 -7.433 1.069 -0.775 C2 JPK 27 JPK C1 C21 C 0 1 N N N -4.357 -26.578 3.014 -8.256 1.056 -2.037 C1 JPK 28 JPK H1 H1 H 0 1 N N N -6.315 -25.018 6.791 -7.792 1.060 2.579 H1 JPK 29 JPK H2 H2 H 0 1 N N N -18.462 -30.114 0.053 6.281 0.090 -0.745 H2 JPK 30 JPK H3 H3 H 0 1 N N N -8.488 -26.018 6.215 -5.333 1.106 2.446 H3 JPK 31 JPK H4 H4 H 0 1 N N N -13.513 -28.148 4.745 0.278 -3.978 -0.002 H4 JPK 32 JPK H6 H6 H 0 1 N N N -9.790 -27.157 4.894 -3.489 1.664 -0.680 H6 JPK 33 JPK H7 H7 H 0 1 N N N -9.005 -28.516 4.019 -3.392 1.661 1.097 H7 JPK 34 JPK H8 H8 H 0 1 N N N -11.138 -28.633 3.630 -1.825 -2.381 -0.777 H8 JPK 35 JPK H9 H9 H 0 1 N N N -4.395 -25.266 5.260 -9.136 1.030 0.517 H9 JPK 36 JPK H10 H10 H 0 1 N N N -17.631 -32.229 0.622 5.149 1.620 1.644 H10 JPK 37 JPK H11 H11 H 0 1 N N N -16.212 -32.065 -0.466 6.166 0.160 1.716 H11 JPK 38 JPK H12 H12 H 0 1 N N N -18.313 -33.622 -1.058 7.496 2.244 2.073 H12 JPK 39 JPK H13 H13 H 0 1 N N N -17.380 -32.746 -2.319 8.011 1.368 0.612 H13 JPK 40 JPK H14 H14 H 0 1 N N N -19.560 -30.009 -2.577 6.382 3.738 -1.608 H14 JPK 41 JPK H15 H15 H 0 1 N N N -18.456 -31.052 -3.536 7.355 2.248 -1.556 H15 JPK 42 JPK H16 H16 H 0 1 N N N -16.584 -30.385 -2.349 5.012 1.709 -2.102 H16 JPK 43 JPK H17 H17 H 0 1 N N N -17.596 -28.943 -2.000 4.462 2.541 -0.627 H17 JPK 44 JPK H18 H18 H 0 1 N N N -14.680 -29.430 -0.891 2.695 1.480 -0.127 H18 JPK 45 JPK H19 H19 H 0 1 N N N -6.806 -27.615 2.628 -5.564 1.112 -1.813 H19 JPK 46 JPK H20 H20 H 0 1 N N N -4.337 -25.751 2.289 -8.430 0.025 -2.346 H20 JPK 47 JPK H21 H21 H 0 1 N N N -3.444 -26.551 3.626 -9.211 1.547 -1.853 H21 JPK 48 JPK H22 H22 H 0 1 N N N -4.410 -27.536 2.476 -7.721 1.586 -2.825 H22 JPK 49 JPK H5 H5 H 0 1 N N N -11.899 -27.073 4.092 -1.728 -2.384 1.000 H5 JPK 50 JPK H23 H23 H 0 1 N N N -11.068 -26.729 1.487 -1.322 0.259 0.091 H23 JPK 51 JPK H24 H24 H 0 1 N N N -15.440 -28.731 5.166 2.338 -4.944 -0.105 H24 JPK 52 # # 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 JPK C17 C18 SING N N 1 JPK C17 O3 SING N N 2 JPK C18 C14 SING N N 3 JPK O3 C16 SING N N 4 JPK C16 C15 SING N N 5 JPK C14 C15 SING N N 6 JPK C14 C13 SING N N 7 JPK C19 C13 SING Y N 8 JPK C19 C20 DOUB Y N 9 JPK C13 N3 DOUB Y N 10 JPK C20 N4 SING Y N 11 JPK C20 N2 SING Y N 12 JPK N4 C10 DOUB Y N 13 JPK N3 N2 SING Y N 14 JPK O1 C8 DOUB N N 15 JPK N2 C12 SING Y N 16 JPK N1 C8 SING N N 17 JPK N1 C9 SING N N 18 JPK C10 C9 SING N N 19 JPK C10 C11 SING Y N 20 JPK C8 C7 SING N N 21 JPK C1 C2 SING N N 22 JPK C12 C11 DOUB Y N 23 JPK C12 O2 SING N N 24 JPK C21 C2 DOUB Y N 25 JPK C21 C6 SING Y N 26 JPK C2 C3 SING Y N 27 JPK C7 C6 SING N N 28 JPK C6 C5 DOUB Y N 29 JPK C3 C4 DOUB Y N 30 JPK C5 C4 SING Y N 31 JPK C4 H1 SING N N 32 JPK C14 H2 SING N N 33 JPK C5 H3 SING N N 34 JPK C11 H4 SING N N 35 JPK C7 H6 SING N N 36 JPK C7 H7 SING N N 37 JPK C9 H8 SING N N 38 JPK C3 H9 SING N N 39 JPK C15 H10 SING N N 40 JPK C15 H11 SING N N 41 JPK C16 H12 SING N N 42 JPK C16 H13 SING N N 43 JPK C17 H14 SING N N 44 JPK C17 H15 SING N N 45 JPK C18 H16 SING N N 46 JPK C18 H17 SING N N 47 JPK C19 H18 SING N N 48 JPK C21 H19 SING N N 49 JPK C1 H20 SING N N 50 JPK C1 H21 SING N N 51 JPK C1 H22 SING N N 52 JPK C9 H5 SING N N 53 JPK N1 H23 SING N N 54 JPK O2 H24 SING N N 55 # # 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 JPK InChI InChI 1.03 "InChI=1S/C21H24N4O3/c1-14-3-2-4-15(9-14)10-20(26)22-13-17-11-21(27)25-19(23-17)12-18(24-25)16-5-7-28-8-6-16/h2-4,9,11-12,16,27H,5-8,10,13H2,1H3,(H,22,26)" JPK InChIKey InChI 1.03 WQHBERINDYVLKU-UHFFFAOYSA-N JPK SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(CC(=O)NCc2cc(O)n3nc(cc3n2)C4CCOCC4)c1" JPK SMILES CACTVS 3.385 "Cc1cccc(CC(=O)NCc2cc(O)n3nc(cc3n2)C4CCOCC4)c1" JPK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)CC(=O)NCc2cc(n3c(n2)cc(n3)C4CCOCC4)O" JPK SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)CC(=O)NCc2cc(n3c(n2)cc(n3)C4CCOCC4)O" # _pdbx_chem_comp_identifier.comp_id JPK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JPK "Create component" 2019-03-15 EBI JPK "Initial release" 2020-02-19 RCSB ##