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 #