data_5PK # _chem_comp.id 5PK _chem_comp.name "(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 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 282.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PK _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 5EK3 _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 5PK CAA C1 C 0 1 N N N 25.788 -4.009 25.772 -2.654 -0.244 1.273 CAA 5PK 1 5PK CAF C2 C 0 1 N N N 26.148 -4.729 27.065 -3.991 -0.632 1.908 CAF 5PK 2 5PK CAE C3 C 0 1 N N N 26.166 -6.229 26.795 -5.116 0.183 1.266 CAE 5PK 3 5PK CAD C4 C 0 1 N N N 27.183 -6.563 25.732 -5.161 -0.107 -0.236 CAD 5PK 4 5PK CAC C5 C 0 1 N N N 26.826 -5.830 24.446 -3.825 0.281 -0.871 CAC 5PK 5 5PK CAB C6 C 0 1 N N N 26.825 -4.325 24.699 -2.700 -0.533 -0.229 CAB 5PK 6 5PK CAG C7 C 0 1 N N R 26.465 -3.607 23.395 -1.363 -0.145 -0.864 CAG 5PK 7 5PK OAI O1 O 0 1 N N N 25.188 -4.047 22.941 -1.405 -0.415 -2.266 OAI 5PK 8 5PK CAH C8 C 0 1 N N N 27.590 -3.898 22.385 -0.238 -0.959 -0.221 CAH 5PK 9 5PK CAJ C9 C 0 1 N N S 27.346 -3.334 20.963 1.103 -0.545 -0.830 CAJ 5PK 10 5PK CAK C10 C 0 1 Y N N 28.436 -3.316 20.106 1.427 0.878 -0.448 CAK 5PK 11 5PK CAR C11 C 0 1 Y N N 29.668 -2.860 20.285 0.790 2.077 -0.678 CAR 5PK 12 5PK CAS C12 C 0 1 Y N N 30.577 -2.929 19.240 1.335 3.254 -0.194 CAS 5PK 13 5PK CAT C13 C 0 1 Y N N 30.176 -3.455 18.018 2.520 3.230 0.520 CAT 5PK 14 5PK CAU C14 C 0 1 Y N N 28.871 -3.898 17.889 3.166 2.034 0.756 CAU 5PK 15 5PK CAL C15 C 0 1 Y N N 28.034 -3.790 18.918 2.622 0.843 0.271 CAL 5PK 16 5PK CAM C16 C 0 1 Y N N 26.770 -4.188 18.992 3.075 -0.560 0.361 CAM 5PK 17 5PK NAN N1 N 0 1 Y N N 26.248 -3.902 20.194 2.181 -1.378 -0.287 NAN 5PK 18 5PK CAQ C17 C 0 1 Y N N 25.012 -4.367 20.219 2.640 -2.642 -0.175 CAQ 5PK 19 5PK NAP N2 N 0 1 Y N N 24.764 -4.833 19.003 3.756 -2.628 0.503 NAP 5PK 20 5PK CAO C18 C 0 1 Y N N 25.828 -4.721 18.235 4.055 -1.370 0.849 CAO 5PK 21 5PK H1 H1 H 0 1 N N N 25.767 -2.924 25.952 -2.470 0.819 1.433 H1 5PK 22 5PK H2 H2 H 0 1 N N N 24.797 -4.343 25.432 -1.852 -0.824 1.731 H2 5PK 23 5PK H3 H3 H 0 1 N N N 27.141 -4.402 27.408 -4.174 -1.694 1.748 H3 5PK 24 5PK H4 H4 H 0 1 N N N 25.399 -4.500 27.838 -3.958 -0.425 2.978 H4 5PK 25 5PK H5 H5 H 0 1 N N N 25.169 -6.548 26.455 -6.068 -0.094 1.718 H5 5PK 26 5PK H6 H6 H 0 1 N N N 26.424 -6.761 27.723 -4.932 1.245 1.426 H6 5PK 27 5PK H7 H7 H 0 1 N N N 27.181 -7.648 25.549 -5.345 -1.169 -0.396 H7 5PK 28 5PK H8 H8 H 0 1 N N N 28.182 -6.250 26.068 -5.963 0.473 -0.694 H8 5PK 29 5PK H9 H9 H 0 1 N N N 25.827 -6.146 24.110 -3.857 0.075 -1.941 H9 5PK 30 5PK H10 H10 H 0 1 N N N 27.567 -6.070 23.670 -3.641 1.344 -0.711 H10 5PK 31 5PK H11 H11 H 0 1 N N N 27.821 -4.003 25.037 -2.883 -1.595 -0.389 H11 5PK 32 5PK H12 H12 H 0 1 N N N 26.442 -2.524 23.587 -1.179 0.917 -0.704 H12 5PK 33 5PK H13 H13 H 0 1 N N N 24.531 -3.845 23.597 -1.565 -1.344 -2.483 H13 5PK 34 5PK H14 H14 H 0 1 N N N 27.705 -4.989 22.306 -0.222 -0.774 0.853 H14 5PK 35 5PK H15 H15 H 0 1 N N N 28.521 -3.458 22.773 -0.407 -2.020 -0.404 H15 5PK 36 5PK H16 H16 H 0 1 N N N 27.071 -2.282 21.130 1.067 -0.641 -1.915 H16 5PK 37 5PK H17 H17 H 0 1 N N N 29.961 -2.439 21.235 -0.135 2.099 -1.235 H17 5PK 38 5PK H18 H18 H 0 1 N N N 31.589 -2.577 19.375 0.834 4.194 -0.375 H18 5PK 39 5PK H19 H19 H 0 1 N N N 30.866 -3.517 17.189 2.940 4.152 0.895 H19 5PK 40 5PK H20 H20 H 0 1 N N N 28.534 -4.329 16.958 4.091 2.020 1.314 H20 5PK 41 5PK H21 H21 H 0 1 N N N 24.337 -4.367 21.062 2.162 -3.522 -0.580 H21 5PK 42 5PK H22 H22 H 0 1 N N N 25.913 -5.007 17.197 4.919 -1.054 1.414 H22 5PK 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 5PK CAU CAT DOUB Y N 1 5PK CAU CAL SING Y N 2 5PK CAT CAS SING Y N 3 5PK CAO CAM DOUB Y N 4 5PK CAO NAP SING Y N 5 5PK CAL CAM SING N N 6 5PK CAL CAK DOUB Y N 7 5PK CAM NAN SING Y N 8 5PK NAP CAQ DOUB Y N 9 5PK CAS CAR DOUB Y N 10 5PK CAK CAR SING Y N 11 5PK CAK CAJ SING N N 12 5PK NAN CAQ SING Y N 13 5PK NAN CAJ SING N N 14 5PK CAJ CAH SING N N 15 5PK CAH CAG SING N N 16 5PK OAI CAG SING N N 17 5PK CAG CAB SING N N 18 5PK CAC CAB SING N N 19 5PK CAC CAD SING N N 20 5PK CAB CAA SING N N 21 5PK CAD CAE SING N N 22 5PK CAA CAF SING N N 23 5PK CAE CAF SING N N 24 5PK CAA H1 SING N N 25 5PK CAA H2 SING N N 26 5PK CAF H3 SING N N 27 5PK CAF H4 SING N N 28 5PK CAE H5 SING N N 29 5PK CAE H6 SING N N 30 5PK CAD H7 SING N N 31 5PK CAD H8 SING N N 32 5PK CAC H9 SING N N 33 5PK CAC H10 SING N N 34 5PK CAB H11 SING N N 35 5PK CAG H12 SING N N 36 5PK OAI H13 SING N N 37 5PK CAH H14 SING N N 38 5PK CAH H15 SING N N 39 5PK CAJ H16 SING N N 40 5PK CAR H17 SING N N 41 5PK CAS H18 SING N N 42 5PK CAT H19 SING N N 43 5PK CAU H20 SING N N 44 5PK CAQ H21 SING N N 45 5PK CAO H22 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 5PK InChI InChI 1.03 "InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m0/s1" 5PK InChIKey InChI 1.03 YTRRAUACYORZLX-FUHWJXTLSA-N 5PK SMILES_CANONICAL CACTVS 3.385 "O[C@H](C[C@@H]1n2cncc2c3ccccc13)C4CCCCC4" 5PK SMILES CACTVS 3.385 "O[CH](C[CH]1n2cncc2c3ccccc13)C4CCCCC4" 5PK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)-c3cncn3[C@H]2C[C@H](C4CCCCC4)O" 5PK SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)-c3cncn3C2CC(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 5PK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{R})-1-cyclohexyl-2-[(5~{S})-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 5PK "Create component" 2015-11-04 RCSB 5PK "Initial release" 2015-12-23 RCSB #