data_2PJ # _chem_comp.id 2PJ _chem_comp.name "tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 F2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-25 _chem_comp.pdbx_modified_date 2015-06-12 _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 398.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2PJ _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 4PES _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 2PJ C7 C1 C 0 1 Y N N -3.415 -22.314 -16.728 -6.837 -1.184 -0.795 C7 2PJ 1 2PJ C6 C2 C 0 1 Y N N -2.264 -22.906 -16.261 -6.262 -2.452 -0.736 C6 2PJ 2 2PJ C1 C3 C 0 1 N N N -1.444 -19.279 -11.426 -0.928 -0.626 1.703 C1 2PJ 3 2PJ C5 C4 C 0 1 Y N N -1.666 -22.412 -15.120 -5.004 -2.627 -0.245 C5 2PJ 4 2PJ C4 C5 C 0 1 Y N N -2.206 -21.335 -14.456 -4.276 -1.515 0.208 C4 2PJ 5 2PJ C3 C6 C 0 1 Y N N -1.575 -20.867 -13.322 -2.973 -1.653 0.723 C3 2PJ 6 2PJ C2 C7 C 0 1 Y N N -2.108 -19.783 -12.661 -2.324 -0.527 1.145 C2 2PJ 7 2PJ C8 C8 C 0 1 Y N N -3.948 -21.240 -16.052 -6.159 -0.085 -0.365 C8 2PJ 8 2PJ C9 C9 C 0 1 Y N N -3.369 -20.729 -14.906 -4.858 -0.225 0.148 C9 2PJ 9 2PJ N10 N1 N 0 1 Y N N -3.908 -19.675 -14.267 -4.168 0.837 0.578 N10 2PJ 10 2PJ C11 C10 C 0 1 Y N N -3.271 -19.231 -13.175 -2.955 0.712 1.058 C11 2PJ 11 2PJ C12 C11 C 0 1 N N S -0.563 -18.042 -11.581 0.087 -0.476 0.569 C12 2PJ 12 2PJ C13 C12 C 0 1 Y N N -0.404 -17.369 -10.231 -0.012 0.910 -0.014 C13 2PJ 13 2PJ C14 C13 C 0 1 Y N N 0.218 -17.924 -9.123 -0.337 1.078 -1.350 C14 2PJ 14 2PJ F15 F1 F 0 1 N N N 0.754 -19.157 -9.182 -0.565 -0.001 -2.130 F15 2PJ 15 2PJ C16 C14 C 0 1 Y N N 0.312 -17.254 -7.922 -0.428 2.351 -1.885 C16 2PJ 16 2PJ C17 C15 C 0 1 Y N N -0.220 -15.991 -7.811 -0.194 3.455 -1.087 C17 2PJ 17 2PJ C18 C16 C 0 1 Y N N -0.828 -15.438 -8.917 0.131 3.287 0.248 C18 2PJ 18 2PJ C19 C17 C 0 1 Y N N -0.926 -16.113 -10.109 0.216 2.013 0.785 C19 2PJ 19 2PJ F20 F2 F 0 1 N N N -1.347 -14.204 -8.863 0.360 4.366 1.028 F20 2PJ 20 2PJ C21 C18 C 0 1 N N N 0.796 -18.334 -12.146 1.499 -0.700 1.114 C21 2PJ 21 2PJ N22 N2 N 0 1 N N N 1.287 -17.071 -12.611 2.460 -0.675 0.009 N22 2PJ 22 2PJ C23 C19 C 0 1 N N N 2.303 -16.326 -12.036 3.773 -0.852 0.253 C23 2PJ 23 2PJ O24 O1 O 0 1 N N N 2.677 -15.219 -12.411 4.160 -1.032 1.391 O24 2PJ 24 2PJ O25 O2 O 0 1 N N N 2.856 -16.988 -11.001 4.656 -0.829 -0.763 O25 2PJ 25 2PJ C26 C20 C 0 1 N N N 3.529 -16.227 -9.981 6.054 -1.027 -0.426 C26 2PJ 26 2PJ C27 C21 C 0 1 N N N 2.664 -15.066 -9.517 6.230 -2.392 0.241 C27 2PJ 27 2PJ C28 C22 C 0 1 N N N 3.761 -17.207 -8.838 6.899 -0.968 -1.700 C28 2PJ 28 2PJ C29 C23 C 0 1 N N N 4.876 -15.695 -10.444 6.507 0.073 0.537 C29 2PJ 29 2PJ H1 H1 H 0 1 N N N -3.897 -22.689 -17.619 -7.834 -1.071 -1.194 H1 2PJ 30 2PJ H2 H2 H 0 1 N N N -1.833 -23.748 -16.782 -6.822 -3.307 -1.084 H2 2PJ 31 2PJ H3 H3 H 0 1 N N N -2.232 -19.038 -10.698 -0.773 0.166 2.436 H3 2PJ 32 2PJ H4 H4 H 0 1 N N N -0.815 -20.090 -11.031 -0.797 -1.596 2.183 H4 2PJ 33 2PJ H5 H5 H 0 1 N N N -0.765 -22.875 -14.745 -4.570 -3.614 -0.203 H5 2PJ 34 2PJ H6 H6 H 0 1 N N N -0.677 -21.344 -12.958 -2.499 -2.622 0.783 H6 2PJ 35 2PJ H7 H7 H 0 1 N N N -4.850 -20.781 -16.430 -6.619 0.891 -0.418 H7 2PJ 36 2PJ H8 H8 H 0 1 N N N -3.694 -18.382 -12.658 -2.430 1.594 1.396 H8 2PJ 37 2PJ H9 H9 H 0 1 N N N -1.076 -17.341 -12.256 -0.124 -1.213 -0.207 H9 2PJ 38 2PJ H10 H10 H 0 1 N N N 0.799 -17.717 -7.076 -0.681 2.482 -2.927 H10 2PJ 39 2PJ H11 H11 H 0 1 N N N -0.163 -15.446 -6.880 -0.265 4.448 -1.505 H11 2PJ 40 2PJ H12 H12 H 0 1 N N N -1.417 -15.649 -10.952 0.464 1.883 1.828 H12 2PJ 41 2PJ H13 H13 H 0 1 N N N 0.722 -19.050 -12.978 1.743 0.089 1.826 H13 2PJ 42 2PJ H14 H14 H 0 1 N N N 1.458 -18.743 -11.368 1.546 -1.668 1.615 H14 2PJ 43 2PJ H15 H15 H 0 1 N N N 0.855 -16.691 -13.429 2.150 -0.531 -0.899 H15 2PJ 44 2PJ H16 H16 H 0 1 N N N 3.197 -14.499 -8.739 5.908 -3.176 -0.445 H16 2PJ 45 2PJ H17 H17 H 0 1 N N N 2.449 -14.405 -10.370 7.280 -2.541 0.494 H17 2PJ 46 2PJ H18 H18 H 0 1 N N N 1.720 -15.453 -9.106 5.628 -2.434 1.149 H18 2PJ 47 2PJ H19 H19 H 0 1 N N N 4.276 -16.693 -8.013 6.774 0.005 -2.175 H19 2PJ 48 2PJ H20 H20 H 0 1 N N N 2.794 -17.592 -8.483 7.949 -1.117 -1.447 H20 2PJ 49 2PJ H21 H21 H 0 1 N N N 4.381 -18.044 -9.193 6.577 -1.752 -2.386 H21 2PJ 50 2PJ H22 H22 H 0 1 N N N 5.345 -15.124 -9.629 5.905 0.031 1.445 H22 2PJ 51 2PJ H23 H23 H 0 1 N N N 5.527 -16.537 -10.723 7.557 -0.075 0.790 H23 2PJ 52 2PJ H24 H24 H 0 1 N N N 4.731 -15.039 -11.315 6.382 1.046 0.062 H24 2PJ 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 2PJ C7 C6 DOUB Y N 1 2PJ C7 C8 SING Y N 2 2PJ C6 C5 SING Y N 3 2PJ C8 C9 DOUB Y N 4 2PJ C5 C4 DOUB Y N 5 2PJ C9 C4 SING Y N 6 2PJ C9 N10 SING Y N 7 2PJ C4 C3 SING Y N 8 2PJ N10 C11 DOUB Y N 9 2PJ C3 C2 DOUB Y N 10 2PJ C11 C2 SING Y N 11 2PJ C2 C1 SING N N 12 2PJ N22 C21 SING N N 13 2PJ N22 C23 SING N N 14 2PJ O24 C23 DOUB N N 15 2PJ C21 C12 SING N N 16 2PJ C23 O25 SING N N 17 2PJ C12 C1 SING N N 18 2PJ C12 C13 SING N N 19 2PJ O25 C26 SING N N 20 2PJ C29 C26 SING N N 21 2PJ C13 C19 DOUB Y N 22 2PJ C13 C14 SING Y N 23 2PJ C19 C18 SING Y N 24 2PJ C26 C27 SING N N 25 2PJ C26 C28 SING N N 26 2PJ F15 C14 SING N N 27 2PJ C14 C16 DOUB Y N 28 2PJ C18 F20 SING N N 29 2PJ C18 C17 DOUB Y N 30 2PJ C16 C17 SING Y N 31 2PJ C7 H1 SING N N 32 2PJ C6 H2 SING N N 33 2PJ C1 H3 SING N N 34 2PJ C1 H4 SING N N 35 2PJ C5 H5 SING N N 36 2PJ C3 H6 SING N N 37 2PJ C8 H7 SING N N 38 2PJ C11 H8 SING N N 39 2PJ C12 H9 SING N N 40 2PJ C16 H10 SING N N 41 2PJ C17 H11 SING N N 42 2PJ C19 H12 SING N N 43 2PJ C21 H13 SING N N 44 2PJ C21 H14 SING N N 45 2PJ N22 H15 SING N N 46 2PJ C27 H16 SING N N 47 2PJ C27 H17 SING N N 48 2PJ C27 H18 SING N N 49 2PJ C28 H19 SING N N 50 2PJ C28 H20 SING N N 51 2PJ C28 H21 SING N N 52 2PJ C29 H22 SING N N 53 2PJ C29 H23 SING N N 54 2PJ C29 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 2PJ SMILES ACDLabs 12.01 "Fc1cc(c(F)cc1)C(CNC(=O)OC(C)(C)C)Cc2cc3ccccc3nc2" 2PJ InChI InChI 1.03 "InChI=1S/C23H24F2N2O2/c1-23(2,3)29-22(28)27-14-17(19-12-18(24)8-9-20(19)25)11-15-10-16-6-4-5-7-21(16)26-13-15/h4-10,12-13,17H,11,14H2,1-3H3,(H,27,28)/t17-/m1/s1" 2PJ InChIKey InChI 1.03 IRFHMTUHTBSEBK-QGZVFWFLSA-N 2PJ SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3cc(F)ccc3F" 2PJ SMILES CACTVS 3.385 "CC(C)(C)OC(=O)NC[CH](Cc1cnc2ccccc2c1)c3cc(F)ccc3F" 2PJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc3F)F" 2PJ SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NCC(Cc1cc2ccccc2nc1)c3cc(ccc3F)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 2PJ "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate" 2PJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[(2S)-2-[2,5-bis(fluoranyl)phenyl]-3-quinolin-3-yl-propyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2PJ "Create component" 2014-04-25 RCSB 2PJ "Modify descriptor" 2014-09-05 RCSB 2PJ "Initial release" 2015-06-17 RCSB #