data_DD5 # _chem_comp.id DD5 _chem_comp.name "(2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 F2 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-11 _chem_comp.pdbx_modified_date 2018-05-11 _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 437.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DD5 _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 6FDC _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 DD5 C10 C1 C 0 1 Y N N 30.212 229.543 146.883 1.886 -1.414 -0.212 C10 DD5 1 DD5 C13 C2 C 0 1 Y N N 28.990 228.834 147.267 0.613 -2.143 -0.437 C13 DD5 2 DD5 C15 C3 C 0 1 N N R 25.307 228.265 149.952 -3.551 -1.472 -0.261 C15 DD5 3 DD5 C17 C4 C 0 1 N N N 25.794 228.564 153.673 -7.073 -0.275 0.122 C17 DD5 4 DD5 C20 C5 C 0 1 N N N 25.463 230.675 152.707 -5.113 1.132 -0.066 C20 DD5 5 DD5 C21 C6 C 0 1 Y N N 27.060 227.759 147.384 -0.869 -3.801 -0.616 C21 DD5 6 DD5 C22 C7 C 0 1 Y N N 27.989 228.233 146.479 0.426 -3.536 -0.338 C22 DD5 7 DD5 C01 C8 C 0 1 N N N 34.260 232.183 145.133 6.577 -0.180 0.765 C01 DD5 8 DD5 O01 O1 O 0 1 N N N 33.708 231.794 146.372 5.435 0.607 0.420 O01 DD5 9 DD5 C02 C9 C 0 1 Y N N 32.565 231.033 146.427 4.267 -0.058 0.212 C02 DD5 10 DD5 C03 C10 C 0 1 Y N N 32.062 230.873 147.717 3.116 0.649 -0.126 C03 DD5 11 DD5 O02 O2 O 0 1 N N N 32.777 231.460 148.710 3.160 2.002 -0.250 O02 DD5 12 DD5 C04 C11 C 0 1 N N N 32.105 231.607 149.940 1.973 2.650 -0.713 C04 DD5 13 DD5 C05 C12 C 0 1 N N N 33.012 232.486 150.768 2.318 4.005 -1.367 C05 DD5 14 DD5 C06 C13 C 0 1 N N N 34.075 231.477 151.193 1.196 4.981 -0.972 C06 DD5 15 DD5 C07 C14 C 0 1 N N N 33.274 230.266 151.638 0.209 4.186 -0.093 C07 DD5 16 DD5 C08 C15 C 0 1 N N N 32.001 230.355 150.815 1.060 3.026 0.481 C08 DD5 17 DD5 C09 C16 C 0 1 Y N N 30.903 230.143 147.928 1.927 -0.027 -0.338 C09 DD5 18 DD5 C11 C17 C 0 1 Y N N 30.704 229.709 145.584 3.039 -2.115 0.133 C11 DD5 19 DD5 C12 C18 C 0 1 Y N N 31.878 230.452 145.358 4.223 -1.437 0.343 C12 DD5 20 DD5 N01 N1 N 0 1 Y N N 28.641 228.748 148.575 -0.543 -1.602 -0.760 N01 DD5 21 DD5 N02 N2 N 0 1 Y N N 27.474 228.096 148.606 -1.487 -2.630 -0.879 N02 DD5 22 DD5 C14 C19 C 0 1 N N N 26.791 227.793 149.855 -2.900 -2.463 -1.228 C14 DD5 23 DD5 C16 C20 C 0 1 N N N 24.922 228.645 151.425 -4.992 -1.202 -0.700 C16 DD5 24 DD5 N03 N3 N 0 1 N N N 25.878 229.290 152.381 -5.606 -0.225 0.208 N03 DD5 25 DD5 C18 C21 C 0 1 N N N 26.602 229.163 154.842 -7.671 0.714 1.125 C18 DD5 26 DD5 O03 O3 O 0 1 N N N 26.603 230.594 154.976 -7.157 2.023 0.863 O03 DD5 27 DD5 C19 C22 C 0 1 N N N 26.272 231.371 153.814 -5.731 2.107 0.939 C19 DD5 28 DD5 F01 F1 F 0 1 N N N 34.752 231.083 144.518 6.323 -0.874 1.952 F01 DD5 29 DD5 F02 F2 F 0 1 N N N 33.348 232.770 144.328 6.841 -1.092 -0.262 F02 DD5 30 DD5 O04 O4 O 0 1 N N N 24.960 229.335 149.044 -3.550 -2.023 1.057 O04 DD5 31 DD5 H01 H1 H 0 1 N N N 24.689 227.393 149.690 -2.989 -0.538 -0.265 H01 DD5 32 DD5 H19 H2 H 0 1 N N N 24.737 228.536 153.975 -7.387 -0.005 -0.887 H19 DD5 33 DD5 H20 H3 H 0 1 N N N 26.155 227.538 153.506 -7.418 -1.282 0.353 H20 DD5 34 DD5 H26 H4 H 0 1 N N N 25.553 231.279 151.792 -4.027 1.151 0.029 H26 DD5 35 DD5 H25 H5 H 0 1 N N N 24.410 230.646 153.025 -5.395 1.425 -1.078 H25 DD5 36 DD5 H27 H6 H 0 1 N N N 26.159 227.213 147.145 -1.329 -4.778 -0.627 H27 DD5 37 DD5 H28 H7 H 0 1 N N N 27.955 228.159 145.402 1.184 -4.262 -0.085 H28 DD5 38 DD5 H02 H8 H 0 1 N N N 35.082 232.889 145.325 7.439 0.472 0.903 H02 DD5 39 DD5 H03 H9 H 0 1 N N N 31.116 232.074 149.820 1.440 2.011 -1.417 H03 DD5 40 DD5 H05 H10 H 0 1 N N N 33.444 233.301 150.169 3.276 4.366 -0.993 H05 DD5 41 DD5 H04 H11 H 0 1 N N N 32.485 232.909 151.636 2.355 3.897 -2.451 H04 DD5 42 DD5 H06 H12 H 0 1 N N N 34.732 231.222 150.349 1.610 5.817 -0.408 H06 DD5 43 DD5 H07 H13 H 0 1 N N N 34.680 231.872 152.022 0.689 5.347 -1.865 H07 DD5 44 DD5 H09 H14 H 0 1 N N N 33.050 230.317 152.714 -0.174 4.813 0.713 H09 DD5 45 DD5 H08 H15 H 0 1 N N N 33.817 229.335 151.421 -0.612 3.798 -0.695 H08 DD5 46 DD5 H10 H16 H 0 1 N N N 31.128 230.433 151.480 0.427 2.185 0.762 H10 DD5 47 DD5 H11 H17 H 0 1 N N N 31.900 229.461 150.181 1.654 3.365 1.329 H11 DD5 48 DD5 H12 H18 H 0 1 N N N 30.526 230.038 148.935 1.034 0.519 -0.601 H12 DD5 49 DD5 H13 H19 H 0 1 N N N 30.180 229.265 144.750 3.007 -3.190 0.236 H13 DD5 50 DD5 H14 H20 H 0 1 N N N 32.250 230.574 144.352 5.116 -1.982 0.610 H14 DD5 51 DD5 H16 H21 H 0 1 N N N 26.807 226.702 149.992 -3.407 -3.425 -1.159 H16 DD5 52 DD5 H15 H22 H 0 1 N N N 27.351 228.273 150.671 -2.980 -2.082 -2.247 H15 DD5 53 DD5 H18 H23 H 0 1 N N N 24.065 229.330 151.346 -4.994 -0.805 -1.716 H18 DD5 54 DD5 H17 H24 H 0 1 N N N 24.600 227.709 151.905 -5.560 -2.132 -0.673 H17 DD5 55 DD5 H22 H26 H 0 1 N N N 26.195 228.744 155.774 -8.757 0.723 1.025 H22 DD5 56 DD5 H21 H27 H 0 1 N N N 27.647 228.841 154.721 -7.401 0.414 2.138 H21 DD5 57 DD5 H24 H28 H 0 1 N N N 27.216 231.715 153.367 -5.405 1.847 1.946 H24 DD5 58 DD5 H23 H29 H 0 1 N N N 25.689 232.240 154.153 -5.414 3.123 0.704 H23 DD5 59 DD5 H29 H30 H 0 1 N N N 24.046 229.566 149.161 -4.033 -2.857 1.135 H29 DD5 60 # 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 DD5 F02 C01 SING N N 1 DD5 F01 C01 SING N N 2 DD5 C01 O01 SING N N 3 DD5 C12 C11 DOUB Y N 4 DD5 C12 C02 SING Y N 5 DD5 C11 C10 SING Y N 6 DD5 O01 C02 SING N N 7 DD5 C02 C03 DOUB Y N 8 DD5 C22 C13 SING Y N 9 DD5 C22 C21 DOUB Y N 10 DD5 C10 C13 SING N N 11 DD5 C10 C09 DOUB Y N 12 DD5 C13 N01 DOUB Y N 13 DD5 C21 N02 SING Y N 14 DD5 C03 C09 SING Y N 15 DD5 C03 O02 SING N N 16 DD5 N01 N02 SING Y N 17 DD5 N02 C14 SING N N 18 DD5 O02 C04 SING N N 19 DD5 O04 C15 SING N N 20 DD5 C14 C15 SING N N 21 DD5 C04 C05 SING N N 22 DD5 C04 C08 SING N N 23 DD5 C15 C16 SING N N 24 DD5 C05 C06 SING N N 25 DD5 C08 C07 SING N N 26 DD5 C06 C07 SING N N 27 DD5 C16 N03 SING N N 28 DD5 N03 C20 SING N N 29 DD5 N03 C17 SING N N 30 DD5 C20 C19 SING N N 31 DD5 C17 C18 SING N N 32 DD5 C19 O03 SING N N 33 DD5 C18 O03 SING N N 34 DD5 C15 H01 SING N N 35 DD5 C17 H19 SING N N 36 DD5 C17 H20 SING N N 37 DD5 C20 H26 SING N N 38 DD5 C20 H25 SING N N 39 DD5 C21 H27 SING N N 40 DD5 C22 H28 SING N N 41 DD5 C01 H02 SING N N 42 DD5 C04 H03 SING N N 43 DD5 C05 H05 SING N N 44 DD5 C05 H04 SING N N 45 DD5 C06 H06 SING N N 46 DD5 C06 H07 SING N N 47 DD5 C07 H09 SING N N 48 DD5 C07 H08 SING N N 49 DD5 C08 H10 SING N N 50 DD5 C08 H11 SING N N 51 DD5 C09 H12 SING N N 52 DD5 C11 H13 SING N N 53 DD5 C12 H14 SING N N 54 DD5 C14 H16 SING N N 55 DD5 C14 H15 SING N N 56 DD5 C16 H18 SING N N 57 DD5 C16 H17 SING N N 58 DD5 C18 H22 SING N N 59 DD5 C18 H21 SING N N 60 DD5 C19 H24 SING N N 61 DD5 C19 H23 SING N N 62 DD5 O04 H29 SING N N 63 # 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 DD5 InChI InChI 1.03 "InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-27(25-19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m1/s1" DD5 InChIKey InChI 1.03 FRVKKFLTBQINJK-QGZVFWFLSA-N DD5 SMILES_CANONICAL CACTVS 3.385 "O[C@H](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4)c3" DD5 SMILES CACTVS 3.385 "O[CH](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4)c3" DD5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2ccn(n2)C[C@@H](CN3CCOCC3)O)OC4CCCC4)OC(F)F" DD5 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2ccn(n2)CC(CN3CCOCC3)O)OC4CCCC4)OC(F)F" # 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 DD5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DD5 "Create component" 2018-01-11 EBI DD5 "Initial release" 2018-05-16 RCSB #