data_D5N # _chem_comp.id D5N _chem_comp.name "(2~{S})-1-[5-[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 2017-12-22 _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 D5N _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 D5N C10 C1 C 0 1 Y N N 0.336 196.317 154.143 0.913 -0.924 -0.015 C10 D5N 1 D5N C11 C2 C 0 1 Y N N -0.394 196.373 155.350 0.027 0.133 0.190 C11 D5N 2 D5N C01 C3 C 0 1 N N N -2.685 192.805 156.371 1.347 3.990 0.376 C01 D5N 3 D5N O01 O1 O 0 1 N N N -1.836 192.933 155.250 2.315 2.960 0.163 O01 D5N 4 D5N C02 C4 C 0 1 Y N N -1.169 194.116 155.008 1.854 1.683 0.105 C02 D5N 5 D5N C03 C5 C 0 1 Y N N -0.455 194.074 153.815 2.745 0.631 -0.101 C03 D5N 6 D5N O02 O2 O 0 1 N N N -0.585 192.885 153.191 4.074 0.883 -0.242 O02 D5N 7 D5N C04 C6 C 0 1 N N N 0.264 192.560 152.132 4.912 -0.224 -0.575 C04 D5N 8 D5N C05 C7 C 0 1 N N N -0.610 192.698 150.907 5.357 -0.956 0.708 C05 D5N 9 D5N C06 C8 C 0 1 N N N -0.593 191.386 150.156 6.817 -1.381 0.416 C06 D5N 10 D5N C07 C9 C 0 1 N N N 0.450 190.527 150.854 7.374 -0.172 -0.375 C07 D5N 11 D5N C08 C10 C 0 1 N N N 0.733 191.127 152.203 6.195 0.275 -1.264 C08 D5N 12 D5N C09 C11 C 0 1 Y N N 0.287 195.163 153.381 2.278 -0.669 -0.161 C09 D5N 13 D5N C12 C12 C 0 1 Y N N -1.143 195.267 155.791 0.499 1.428 0.249 C12 D5N 14 D5N C13 C13 C 0 1 Y N N 1.131 197.410 153.586 0.409 -2.314 -0.072 C13 D5N 15 D5N N01 N1 N 0 1 Y N N 2.419 197.391 153.054 -0.751 -2.776 0.474 N01 D5N 16 D5N N02 N2 N 0 1 Y N N 2.786 198.606 152.576 -0.843 -4.143 0.187 N02 D5N 17 D5N C14 C14 C 0 1 N N N 3.474 196.375 152.931 -1.727 -1.983 1.227 C14 D5N 18 D5N C15 C15 C 0 1 N N S 3.311 195.455 151.687 -2.858 -1.546 0.294 C15 D5N 19 D5N O03 O3 O 0 1 N N N 2.694 196.200 150.625 -3.550 -2.700 -0.187 O03 D5N 20 D5N C16 C16 C 0 1 N N N 4.664 194.917 151.132 -3.832 -0.649 1.059 C16 D5N 21 D5N N03 N3 N 0 1 N N N 4.669 193.565 150.490 -4.853 -0.136 0.136 N03 D5N 22 D5N C17 C17 C 0 1 N N N 6.052 193.078 150.252 -6.039 0.332 0.869 C17 D5N 23 D5N C18 C18 C 0 1 N N N 6.301 191.546 150.200 -7.098 0.802 -0.132 C18 D5N 24 D5N O04 O4 O 0 1 N N N 5.411 190.734 150.976 -6.541 1.821 -0.966 O04 D5N 25 D5N C19 C19 C 0 1 N N N 4.075 191.120 150.664 -5.385 1.399 -1.695 C19 D5N 26 D5N C20 C20 C 0 1 N N N 3.818 192.555 151.141 -4.308 0.936 -0.710 C20 D5N 27 D5N C21 C21 C 0 1 Y N N 1.729 199.367 152.768 0.213 -4.496 -0.502 C21 D5N 28 D5N C22 C22 C 0 1 Y N N 0.669 198.698 153.379 1.018 -3.372 -0.687 C22 D5N 29 D5N F01 F1 F 0 1 N N N -3.638 193.749 156.384 0.413 3.974 -0.665 F01 D5N 30 D5N F02 F2 F 0 1 N N N -1.926 192.901 157.480 0.692 3.770 1.593 F02 D5N 31 D5N H12 H1 H 0 1 N N N -0.377 197.276 155.942 -1.030 -0.063 0.303 H12 D5N 32 D5N H01 H2 H 0 1 N N N -3.156 191.811 156.338 1.846 4.958 0.402 H01 D5N 33 D5N H02 H3 H 0 1 N N N 1.125 193.242 152.067 4.379 -0.911 -1.232 H02 D5N 34 D5N H03 H4 H 0 1 N N N -0.221 193.500 150.262 5.320 -0.282 1.564 H03 D5N 35 D5N H04 H5 H 0 1 N N N -1.640 192.938 151.211 4.731 -1.831 0.885 H04 D5N 36 D5N H06 H6 H 0 1 N N N -0.314 191.549 149.105 7.371 -1.524 1.344 H06 D5N 37 D5N H05 H7 H 0 1 N N N -1.581 190.904 150.203 6.842 -2.285 -0.193 H05 D5N 38 D5N H07 H8 H 0 1 N N N 0.067 189.503 150.976 7.663 0.629 0.306 H07 D5N 39 D5N H08 H9 H 0 1 N N N 1.373 190.504 150.256 8.222 -0.475 -0.989 H08 D5N 40 D5N H10 H10 H 0 1 N N N 0.183 190.584 152.985 6.285 -0.171 -2.254 H10 D5N 41 D5N H09 H11 H 0 1 N N N 1.811 191.089 152.419 6.178 1.361 -1.343 H09 D5N 42 D5N H11 H12 H 0 1 N N N 0.827 195.110 152.447 2.967 -1.485 -0.319 H11 D5N 43 D5N H13 H13 H 0 1 N N N -1.689 195.310 156.722 -0.189 2.246 0.408 H13 D5N 44 D5N H27 H14 H 0 1 N N N 3.458 195.746 153.833 -2.136 -2.586 2.037 H27 D5N 45 D5N H26 H15 H 0 1 N N N 4.444 196.888 152.859 -1.237 -1.102 1.641 H26 D5N 46 D5N H14 H16 H 0 1 N N N 2.681 194.597 151.965 -2.441 -0.995 -0.549 H14 D5N 47 D5N H15 H17 H 0 1 N N N 1.862 196.547 150.923 -3.948 -3.240 0.510 H15 D5N 48 D5N H16 H18 H 0 1 N N N 5.373 194.883 151.973 -4.313 -1.225 1.849 H16 D5N 49 D5N H17 H19 H 0 1 N N N 5.020 195.638 150.381 -3.287 0.186 1.499 H17 D5N 50 D5N H19 H21 H 0 1 N N N 6.681 193.482 151.059 -6.441 -0.484 1.469 H19 D5N 51 D5N H18 H22 H 0 1 N N N 6.381 193.493 149.288 -5.760 1.160 1.521 H18 D5N 52 D5N H21 H23 H 0 1 N N N 6.217 191.228 149.150 -7.415 -0.040 -0.748 H21 D5N 53 D5N H20 H24 H 0 1 N N N 7.324 191.360 150.559 -7.956 1.202 0.408 H20 D5N 54 D5N H22 H25 H 0 1 N N N 3.925 191.066 149.576 -5.652 0.575 -2.356 H22 D5N 55 D5N H23 H26 H 0 1 N N N 3.372 190.438 151.165 -5.003 2.232 -2.285 H23 D5N 56 D5N H25 H27 H 0 1 N N N 4.000 192.597 152.225 -4.002 1.774 -0.084 H25 D5N 57 D5N H24 H28 H 0 1 N N N 2.767 192.805 150.936 -3.447 0.560 -1.263 H24 D5N 58 D5N H28 H29 H 0 1 N N N 1.687 200.407 152.481 0.424 -5.489 -0.868 H28 D5N 59 D5N H29 H30 H 0 1 N N N -0.301 199.098 153.635 1.959 -3.343 -1.218 H29 D5N 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 D5N C06 C07 SING N N 1 D5N C06 C05 SING N N 2 D5N C18 C17 SING N N 3 D5N C18 O04 SING N N 4 D5N C17 N03 SING N N 5 D5N N03 C16 SING N N 6 D5N N03 C20 SING N N 7 D5N O03 C15 SING N N 8 D5N C19 O04 SING N N 9 D5N C19 C20 SING N N 10 D5N C07 C08 SING N N 11 D5N C05 C04 SING N N 12 D5N C16 C15 SING N N 13 D5N C15 C14 SING N N 14 D5N C04 C08 SING N N 15 D5N C04 O02 SING N N 16 D5N N02 C21 DOUB Y N 17 D5N N02 N01 SING Y N 18 D5N C21 C22 SING Y N 19 D5N C14 N01 SING N N 20 D5N N01 C13 SING Y N 21 D5N O02 C03 SING N N 22 D5N C22 C13 DOUB Y N 23 D5N C09 C03 DOUB Y N 24 D5N C09 C10 SING Y N 25 D5N C13 C10 SING N N 26 D5N C03 C02 SING Y N 27 D5N C10 C11 DOUB Y N 28 D5N C02 O01 SING N N 29 D5N C02 C12 DOUB Y N 30 D5N O01 C01 SING N N 31 D5N C11 C12 SING Y N 32 D5N C01 F01 SING N N 33 D5N C01 F02 SING N N 34 D5N C11 H12 SING N N 35 D5N C01 H01 SING N N 36 D5N C04 H02 SING N N 37 D5N C05 H03 SING N N 38 D5N C05 H04 SING N N 39 D5N C06 H06 SING N N 40 D5N C06 H05 SING N N 41 D5N C07 H07 SING N N 42 D5N C07 H08 SING N N 43 D5N C08 H10 SING N N 44 D5N C08 H09 SING N N 45 D5N C09 H11 SING N N 46 D5N C12 H13 SING N N 47 D5N C14 H27 SING N N 48 D5N C14 H26 SING N N 49 D5N C15 H14 SING N N 50 D5N O03 H15 SING N N 51 D5N C16 H16 SING N N 52 D5N C16 H17 SING N N 53 D5N C17 H19 SING N N 54 D5N C17 H18 SING N N 55 D5N C18 H21 SING N N 56 D5N C18 H20 SING N N 57 D5N C19 H22 SING N N 58 D5N C19 H23 SING N N 59 D5N C20 H25 SING N N 60 D5N C20 H24 SING N N 61 D5N C21 H28 SING N N 62 D5N C22 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 D5N 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)19-7-8-25-27(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-/m0/s1" D5N InChIKey InChI 1.03 KGOMDHWIUMATAD-KRWDZBQOSA-N D5N SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3" D5N SMILES CACTVS 3.385 "O[CH](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3" D5N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2ccnn2C[C@H](CN3CCOCC3)O)OC4CCCC4)OC(F)F" D5N SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2ccnn2CC(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 D5N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[5-[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 D5N "Create component" 2017-12-22 EBI D5N "Initial release" 2018-05-16 RCSB #