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 
# 
