data_DJV # _chem_comp.id DJV _chem_comp.name "N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H32 F2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-28 _chem_comp.pdbx_modified_date 2017-11-10 _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 410.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJV _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 6BFE _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 DJV O1 O1 O 0 1 N N N 22.770 58.040 88.670 1.509 -1.497 -1.681 O1 DJV 1 DJV C7 C1 C 0 1 N N N 23.740 57.405 89.082 1.728 -1.781 -0.523 C7 DJV 2 DJV O2 O2 O 0 1 N N N 20.938 53.707 89.631 0.692 2.347 -1.045 O2 DJV 3 DJV C6 C2 C 0 1 Y N N 25.453 55.704 85.035 6.431 1.300 0.562 C6 DJV 4 DJV C1 C3 C 0 1 Y N N 22.870 56.046 85.822 4.984 -0.772 -0.565 C1 DJV 5 DJV N1 N1 N 0 1 N N N 21.123 54.518 92.268 -0.532 -0.625 0.821 N1 DJV 6 DJV C5 C4 C 0 1 Y N N 23.428 56.803 84.821 6.233 -1.016 -0.020 C5 DJV 7 DJV C4 C5 C 0 1 Y N N 23.651 55.091 86.461 4.459 0.507 -0.545 C4 DJV 8 DJV C3 C6 C 0 1 Y N N 24.708 56.645 84.380 6.957 0.020 0.543 C3 DJV 9 DJV C2 C7 C 0 1 Y N N 24.972 54.930 86.068 5.181 1.543 0.017 C2 DJV 10 DJV C8 C8 C 0 1 N N N 14.294 54.320 89.156 -9.117 0.358 -0.508 C8 DJV 11 DJV C9 C9 C 0 1 N N N 14.012 55.682 89.763 -8.802 -0.830 0.402 C9 DJV 12 DJV C10 C10 C 0 1 N N N 15.283 53.543 90.007 -7.946 0.593 -1.465 C10 DJV 13 DJV C11 C11 C 0 1 N N N 15.305 56.456 89.988 -7.536 -0.533 1.209 C11 DJV 14 DJV C12 C12 C 0 1 N N N 16.563 54.340 90.225 -6.680 0.890 -0.659 C12 DJV 15 DJV C13 C13 C 0 1 N N N 20.594 56.341 90.885 -1.801 1.190 -0.101 C13 DJV 16 DJV C14 C14 C 0 1 N N N 20.429 55.483 93.127 -1.954 -0.921 1.076 C14 DJV 17 DJV C15 C15 C 0 1 N N N 16.279 55.686 90.871 -6.365 -0.298 0.252 C15 DJV 18 DJV C16 C16 C 0 1 N N R 19.716 56.384 92.134 -2.744 0.381 0.828 C16 DJV 19 DJV C17 C17 C 0 1 N N R 21.717 55.340 91.206 -0.408 0.802 0.452 C17 DJV 20 DJV C18 C18 C 0 1 N N N 25.028 58.071 89.447 1.703 -3.222 -0.083 C18 DJV 21 DJV C19 C19 C 0 1 N N N 23.075 54.312 87.622 3.099 0.772 -1.138 C19 DJV 22 DJV C20 C20 C 0 1 N N N 17.543 56.482 91.086 -5.099 -0.001 1.059 C20 DJV 23 DJV C21 C21 C 0 1 N N R 22.109 54.439 89.995 0.663 0.981 -0.627 C21 DJV 24 DJV C22 C22 C 0 1 N N S 22.622 55.226 88.774 2.029 0.592 -0.059 C22 DJV 25 DJV N2 N2 N 0 1 N N N 23.732 56.072 89.186 1.999 -0.808 0.370 N2 DJV 26 DJV O3 O3 O 0 1 N N N 18.459 55.738 91.904 -3.983 0.103 0.172 O3 DJV 27 DJV F1 F1 F 0 1 N N N 22.662 57.768 84.241 6.745 -2.266 -0.039 F1 DJV 28 DJV F2 F2 F 0 1 N N N 26.730 55.523 84.643 7.134 2.312 1.117 F2 DJV 29 DJV H32 H1 H 0 1 N N N 20.621 53.221 90.383 0.895 2.972 -0.336 H32 DJV 30 DJV H1 H2 H 0 1 N N N 21.839 56.191 86.108 4.419 -1.580 -1.005 H1 DJV 31 DJV H30 H3 H 0 1 N N N 20.478 53.856 91.885 -0.163 -1.220 0.094 H30 DJV 32 DJV H3 H5 H 0 1 N N N 25.109 57.227 83.564 7.932 -0.169 0.967 H3 DJV 33 DJV H2 H6 H 0 1 N N N 25.610 54.212 86.562 4.770 2.541 0.032 H2 DJV 34 DJV H5 H7 H 0 1 N N N 13.353 53.754 89.089 -10.019 0.146 -1.083 H5 DJV 35 DJV H4 H8 H 0 1 N N N 14.714 54.455 88.148 -9.274 1.250 0.099 H4 DJV 36 DJV H7 H9 H 0 1 N N N 13.365 56.253 89.081 -9.636 -0.997 1.084 H7 DJV 37 DJV H6 H10 H 0 1 N N N 13.500 55.547 90.727 -8.644 -1.722 -0.205 H6 DJV 38 DJV H9 H11 H 0 1 N N N 14.824 53.326 90.983 -7.789 -0.299 -2.072 H9 DJV 39 DJV H8 H12 H 0 1 N N N 15.530 52.599 89.499 -8.171 1.439 -2.114 H8 DJV 40 DJV H11 H13 H 0 1 N N N 15.781 56.646 89.014 -7.693 0.359 1.816 H11 DJV 41 DJV H10 H14 H 0 1 N N N 15.067 57.414 90.472 -7.311 -1.379 1.857 H10 DJV 42 DJV H13 H15 H 0 1 N N N 17.235 53.765 90.879 -5.846 1.057 -1.340 H13 DJV 43 DJV H12 H16 H 0 1 N N N 17.050 54.506 89.253 -6.838 1.781 -0.051 H12 DJV 44 DJV H14 H17 H 0 1 N N N 21.014 57.336 90.676 -1.911 0.876 -1.139 H14 DJV 45 DJV H15 H18 H 0 1 N N N 20.011 55.999 90.017 -1.977 2.261 0.001 H15 DJV 46 DJV H17 H19 H 0 1 N N N 21.145 56.055 93.735 -2.298 -1.699 0.394 H17 DJV 47 DJV H16 H20 H 0 1 N N N 19.709 54.977 93.787 -2.086 -1.247 2.107 H16 DJV 48 DJV H18 H21 H 0 1 N N N 15.802 55.512 91.847 -6.208 -1.190 -0.355 H18 DJV 49 DJV H19 H22 H 0 1 N N N 19.610 57.409 92.519 -2.913 0.913 1.764 H19 DJV 50 DJV H20 H23 H 0 1 N N N 22.605 55.876 91.573 -0.167 1.401 1.330 H20 DJV 51 DJV H22 H24 H 0 1 N N N 24.939 59.155 89.285 2.699 -3.651 -0.186 H22 DJV 52 DJV H21 H25 H 0 1 N N N 25.255 57.875 90.505 1.389 -3.278 0.960 H21 DJV 53 DJV H23 H26 H 0 1 N N N 25.838 57.672 88.819 1.001 -3.780 -0.703 H23 DJV 54 DJV H25 H27 H 0 1 N N N 22.208 53.736 87.266 3.062 1.792 -1.520 H25 DJV 55 DJV H24 H28 H 0 1 N N N 23.843 53.621 88.000 2.915 0.072 -1.953 H24 DJV 56 DJV H26 H29 H 0 1 N N N 18.011 56.692 90.113 -5.224 0.938 1.597 H26 DJV 57 DJV H27 H30 H 0 1 N N N 17.296 57.430 91.586 -4.924 -0.808 1.770 H27 DJV 58 DJV H28 H31 H 0 1 N N N 22.899 53.747 90.322 0.429 0.345 -1.480 H28 DJV 59 DJV H29 H32 H 0 1 N N N 21.801 55.859 88.406 2.263 1.229 0.794 H29 DJV 60 DJV H31 H33 H 0 1 N N N 24.541 55.628 89.572 2.174 -1.036 1.296 H31 DJV 61 # 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 DJV F1 C5 SING N N 1 DJV C3 C5 DOUB Y N 2 DJV C3 C6 SING Y N 3 DJV F2 C6 SING N N 4 DJV C5 C1 SING Y N 5 DJV C6 C2 DOUB Y N 6 DJV C1 C4 DOUB Y N 7 DJV C2 C4 SING Y N 8 DJV C4 C19 SING N N 9 DJV C19 C22 SING N N 10 DJV O1 C7 DOUB N N 11 DJV C22 N2 SING N N 12 DJV C22 C21 SING N N 13 DJV C7 N2 SING N N 14 DJV C7 C18 SING N N 15 DJV C8 C9 SING N N 16 DJV C8 C10 SING N N 17 DJV O2 C21 SING N N 18 DJV C9 C11 SING N N 19 DJV C11 C15 SING N N 20 DJV C21 C17 SING N N 21 DJV C10 C12 SING N N 22 DJV C12 C15 SING N N 23 DJV C15 C20 SING N N 24 DJV C13 C17 SING N N 25 DJV C13 C16 SING N N 26 DJV C20 O3 SING N N 27 DJV C17 N1 SING N N 28 DJV O3 C16 SING N N 29 DJV C16 C14 SING N N 30 DJV N1 C14 SING N N 31 DJV O2 H32 SING N N 32 DJV C1 H1 SING N N 33 DJV N1 H30 SING N N 34 DJV C3 H3 SING N N 35 DJV C2 H2 SING N N 36 DJV C8 H5 SING N N 37 DJV C8 H4 SING N N 38 DJV C9 H7 SING N N 39 DJV C9 H6 SING N N 40 DJV C10 H9 SING N N 41 DJV C10 H8 SING N N 42 DJV C11 H11 SING N N 43 DJV C11 H10 SING N N 44 DJV C12 H13 SING N N 45 DJV C12 H12 SING N N 46 DJV C13 H14 SING N N 47 DJV C13 H15 SING N N 48 DJV C14 H17 SING N N 49 DJV C14 H16 SING N N 50 DJV C15 H18 SING N N 51 DJV C16 H19 SING N N 52 DJV C17 H20 SING N N 53 DJV C18 H22 SING N N 54 DJV C18 H21 SING N N 55 DJV C18 H23 SING N N 56 DJV C19 H25 SING N N 57 DJV C19 H24 SING N N 58 DJV C20 H26 SING N N 59 DJV C20 H27 SING N N 60 DJV C21 H28 SING N N 61 DJV C22 H29 SING N N 62 DJV N2 H31 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 DJV SMILES ACDLabs 12.01 "O=C(NC(Cc1cc(cc(c1)F)F)C(O)C2NCC(C2)OCC3CCCCC3)C" DJV InChI InChI 1.03 "InChI=1S/C22H32F2N2O3/c1-14(27)26-21(9-16-7-17(23)10-18(24)8-16)22(28)20-11-19(12-25-20)29-13-15-5-3-2-4-6-15/h7-8,10,15,19-22,25,28H,2-6,9,11-13H2,1H3,(H,26,27)/t19-,20-,21+,22-/m1/s1" DJV InChIKey InChI 1.03 MSAOCNJMXAZEEN-YUMYIRISSA-N DJV SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2C[C@H](CN2)OCC3CCCCC3" DJV SMILES CACTVS 3.385 "CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)[CH]2C[CH](CN2)OCC3CCCCC3" DJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@H]2C[C@H](CN2)OCC3CCCCC3)O" DJV SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC(Cc1cc(cc(c1)F)F)C(C2CC(CN2)OCC3CCCCC3)O" # 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 DJV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide" DJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R},2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-[(2~{R},4~{R})-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-1-oxidanyl-propan-2-yl]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 DJV "Create component" 2017-10-28 RCSB DJV "Initial release" 2017-11-15 RCSB #