data_5PF
# 
_chem_comp.id                                    5PF 
_chem_comp.name                                  "(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-04 
_chem_comp.pdbx_modified_date                    2015-12-18 
_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                        300.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5PF 
_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        5EK4 
_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 
5PF CAB C1  C 0 1 N N N 30.615 -27.170 36.528 -3.070 -0.918 1.175  CAB 5PF 1  
5PF CAA C2  C 0 1 N N N 30.987 -26.887 37.984 -4.597 -0.937 1.080  CAA 5PF 2  
5PF CAF C3  C 0 1 N N N 31.191 -28.226 38.701 -5.100 0.447  0.664  CAF 5PF 3  
5PF CAE C4  C 0 1 N N N 32.311 -29.020 38.026 -4.509 0.816  -0.698 CAE 5PF 4  
5PF CAD C5  C 0 1 N N N 31.918 -29.270 36.570 -2.982 0.835  -0.603 CAD 5PF 5  
5PF CAC C6  C 0 1 N N N 31.724 -27.941 35.855 -2.479 -0.549 -0.187 CAC 5PF 6  
5PF CAG C7  C 0 1 N N R 31.333 -28.214 34.411 -0.952 -0.529 -0.091 CAG 5PF 7  
5PF OAV O1  O 0 1 N N N 30.132 -28.965 34.463 -0.548 0.437  0.881  OAV 5PF 8  
5PF CAH C8  C 0 1 N N N 32.490 -28.943 33.695 -0.361 -0.160 -1.454 CAH 5PF 9  
5PF CAI C9  C 0 1 N N S 32.199 -29.357 32.220 1.164  -0.264 -1.393 CAI 5PF 10 
5PF CAM C10 C 0 1 Y N N 33.299 -29.758 31.460 1.717  0.780  -0.454 CAM 5PF 11 
5PF CAT C11 C 0 1 Y N N 34.483 -29.171 31.261 1.668  2.158  -0.451 CAT 5PF 12 
5PF FAU F1  F 0 1 N N N 34.776 -27.926 31.936 1.020  2.813  -1.439 FAU 5PF 13 
5PF CAS C12 C 0 1 Y N N 35.423 -29.776 30.435 2.283  2.870  0.567  CAS 5PF 14 
5PF CAR C13 C 0 1 Y N N 35.086 -30.965 29.815 2.947  2.201  1.580  CAR 5PF 15 
5PF CAQ C14 C 0 1 Y N N 33.836 -31.525 30.034 3.001  0.823  1.585  CAQ 5PF 16 
5PF CAL C15 C 0 1 Y N N 32.968 -30.900 30.826 2.384  0.098  0.564  CAL 5PF 17 
5PF CAK C16 C 0 1 Y N N 31.745 -31.286 31.192 2.276  -1.352 0.307  CAK 5PF 18 
5PF NAJ N1  N 0 1 Y N N 31.168 -30.377 31.999 1.558  -1.566 -0.846 NAJ 5PF 19 
5PF CAN C17 C 0 1 Y N N 29.979 -30.844 32.358 1.490  -2.901 -1.034 CAN 5PF 20 
5PF NAO N2  N 0 1 Y N N 29.800 -31.972 31.693 2.125  -3.498 -0.061 NAO 5PF 21 
5PF CAP C18 C 0 1 Y N N 30.869 -32.253 30.970 2.620  -2.582 0.779  CAP 5PF 22 
5PF H1  H1  H 0 1 N N N 30.460 -26.218 35.999 -2.762 -0.181 1.917  H1  5PF 23 
5PF H2  H2  H 0 1 N N N 29.688 -27.762 36.497 -2.712 -1.903 1.472  H2  5PF 24 
5PF H3  H3  H 0 1 N N N 31.916 -26.300 38.022 -4.905 -1.674 0.338  H3  5PF 25 
5PF H4  H4  H 0 1 N N N 30.177 -26.324 38.472 -5.018 -1.200 2.050  H4  5PF 26 
5PF H5  H5  H 0 1 N N N 31.460 -28.039 39.751 -6.188 0.433  0.596  H5  5PF 27 
5PF H6  H6  H 0 1 N N N 30.258 -28.807 38.659 -4.792 1.184  1.405  H6  5PF 28 
5PF H7  H7  H 0 1 N N N 32.449 -29.981 38.544 -4.817 0.079  -1.440 H7  5PF 29 
5PF H8  H8  H 0 1 N N N 33.248 -28.445 38.064 -4.867 1.801  -0.995 H8  5PF 30 
5PF H9  H9  H 0 1 N N N 30.979 -29.843 36.538 -2.560 1.098  -1.573 H9  5PF 31 
5PF H10 H10 H 0 1 N N N 32.714 -29.842 36.070 -2.673 1.572  0.139  H10 5PF 32 
5PF H11 H11 H 0 1 N N N 32.658 -27.361 35.886 -2.787 -1.286 -0.928 H11 5PF 33 
5PF H12 H12 H 0 1 N N N 31.159 -27.254 33.904 -0.594 -1.515 0.205  H12 5PF 34 
5PF H13 H13 H 0 1 N N N 29.463 -28.463 34.914 -0.833 1.339  0.681  H13 5PF 35 
5PF H14 H14 H 0 1 N N N 32.723 -29.854 34.265 -0.742 -0.844 -2.212 H14 5PF 36 
5PF H15 H15 H 0 1 N N N 33.365 -28.276 33.696 -0.645 0.861  -1.709 H15 5PF 37 
5PF H16 H16 H 0 1 N N N 31.813 -28.442 31.747 1.588  -0.133 -2.388 H16 5PF 38 
5PF H17 H17 H 0 1 N N N 36.394 -29.328 30.281 2.244  3.950  0.569  H17 5PF 39 
5PF H18 H18 H 0 1 N N N 35.793 -31.456 29.163 3.425  2.761  2.370  H18 5PF 40 
5PF H19 H19 H 0 1 N N N 33.569 -32.461 29.566 3.521  0.306  2.378  H19 5PF 41 
5PF H20 H20 H 0 1 N N N 29.292 -30.391 33.057 0.991  -3.395 -1.855 H20 5PF 42 
5PF H21 H21 H 0 1 N N N 31.003 -33.107 30.323 3.192  -2.782 1.674  H21 5PF 43 
# 
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 
5PF CAR CAQ DOUB Y N 1  
5PF CAR CAS SING Y N 2  
5PF CAQ CAL SING Y N 3  
5PF CAS CAT DOUB Y N 4  
5PF CAL CAK SING N N 5  
5PF CAL CAM DOUB Y N 6  
5PF CAP CAK DOUB Y N 7  
5PF CAP NAO SING Y N 8  
5PF CAK NAJ SING Y N 9  
5PF CAT CAM SING Y N 10 
5PF CAT FAU SING N N 11 
5PF CAM CAI SING N N 12 
5PF NAO CAN DOUB Y N 13 
5PF NAJ CAI SING N N 14 
5PF NAJ CAN SING Y N 15 
5PF CAI CAH SING N N 16 
5PF CAH CAG SING N N 17 
5PF CAG OAV SING N N 18 
5PF CAG CAC SING N N 19 
5PF CAC CAB SING N N 20 
5PF CAC CAD SING N N 21 
5PF CAB CAA SING N N 22 
5PF CAD CAE SING N N 23 
5PF CAA CAF SING N N 24 
5PF CAE CAF SING N N 25 
5PF CAB H1  SING N N 26 
5PF CAB H2  SING N N 27 
5PF CAA H3  SING N N 28 
5PF CAA H4  SING N N 29 
5PF CAF H5  SING N N 30 
5PF CAF H6  SING N N 31 
5PF CAE H7  SING N N 32 
5PF CAE H8  SING N N 33 
5PF CAD H9  SING N N 34 
5PF CAD H10 SING N N 35 
5PF CAC H11 SING N N 36 
5PF CAG H12 SING N N 37 
5PF OAV H13 SING N N 38 
5PF CAH H14 SING N N 39 
5PF CAH H15 SING N N 40 
5PF CAI H16 SING N N 41 
5PF CAS H17 SING N N 42 
5PF CAR H18 SING N N 43 
5PF CAQ H19 SING N N 44 
5PF CAN H20 SING N N 45 
5PF CAP H21 SING N N 46 
# 
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 
5PF InChI            InChI                1.03  "InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2/t15-,17+/m0/s1" 
5PF InChIKey         InChI                1.03  AKOIXTSNUPHRQM-DOTOQJQBSA-N                                                                                                                   
5PF SMILES_CANONICAL CACTVS               3.385 "O[C@H](C[C@@H]1n2cncc2c3cccc(F)c13)C4CCCCC4"                                                                                                 
5PF SMILES           CACTVS               3.385 "O[CH](C[CH]1n2cncc2c3cccc(F)c13)C4CCCCC4"                                                                                                    
5PF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)C[C@H](C4CCCCC4)O"                                                                                            
5PF SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCCCC4)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 
5PF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5PF "Create component" 2015-11-04 RCSB 
5PF "Initial release"  2015-12-23 RCSB 
# 
