data_5PJ # _chem_comp.id 5PJ _chem_comp.name "1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 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 298.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PJ _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 5EK2 _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 5PJ CAB C1 C 0 1 N N N 29.544 28.563 -36.986 3.948 -0.551 -1.031 CAB 5PJ 1 5PJ CAC C2 C 0 1 N N N 29.723 28.278 -38.475 5.283 -1.021 -0.449 CAC 5PJ 2 5PJ CAD C3 C 0 1 N N N 29.567 29.583 -39.281 5.652 -0.148 0.752 CAD 5PJ 3 5PJ CAE C4 C 0 1 N N N 30.661 30.555 -38.838 4.562 -0.261 1.819 CAE 5PJ 4 5PJ CAF C5 C 0 1 N N N 30.469 30.852 -37.341 3.227 0.210 1.237 CAF 5PJ 5 5PJ CAA C6 C 0 1 N N N 30.602 29.535 -36.532 2.858 -0.664 0.036 CAA 5PJ 6 5PJ CAG C7 C 0 1 N N N 30.422 29.810 -35.024 1.544 -0.200 -0.537 CAG 5PJ 7 5PJ OAJ O1 O 0 1 N N N 29.372 29.553 -34.419 1.529 0.575 -1.463 OAJ 5PJ 8 5PJ CAH C8 C 0 1 N N N 31.625 30.405 -34.319 0.248 -0.704 0.045 CAH 5PJ 9 5PJ CAI C9 C 0 1 N N S 31.310 30.774 -32.852 -0.927 -0.084 -0.714 CAI 5PJ 10 5PJ CAN C10 C 0 1 Y N N 32.420 31.299 -32.183 -2.228 -0.646 -0.199 CAN 5PJ 11 5PJ CAU C11 C 0 1 Y N N 33.656 30.811 -32.048 -2.747 -1.923 -0.154 CAU 5PJ 12 5PJ FAV F1 F 0 1 N N N 33.973 29.604 -32.630 -2.030 -2.960 -0.641 FAV 5PJ 13 5PJ CAT C12 C 0 1 Y N N 34.611 31.512 -31.335 -4.003 -2.141 0.391 CAT 5PJ 14 5PJ CAS C13 C 0 1 Y N N 34.257 32.725 -30.775 -4.738 -1.081 0.889 CAS 5PJ 15 5PJ CAR C14 C 0 1 Y N N 32.952 33.189 -30.937 -4.228 0.200 0.848 CAR 5PJ 16 5PJ CAM C15 C 0 1 Y N N 32.059 32.460 -31.611 -2.964 0.429 0.302 CAM 5PJ 17 5PJ CAL C16 C 0 1 Y N N 30.791 32.748 -31.932 -2.172 1.663 0.124 CAL 5PJ 18 5PJ NAK N1 N 0 1 Y N N 30.248 31.753 -32.652 -0.973 1.361 -0.474 NAK 5PJ 19 5PJ CAO C17 C 0 1 Y N N 29.019 32.117 -32.997 -0.292 2.518 -0.612 CAO 5PJ 20 5PJ NAP N2 N 0 1 Y N N 28.790 33.274 -32.396 -1.015 3.495 -0.131 NAP 5PJ 21 5PJ CAQ C18 C 0 1 Y N N 29.856 33.675 -31.733 -2.174 3.009 0.328 CAQ 5PJ 22 5PJ H1 H1 H 0 1 N N N 28.548 28.997 -36.812 4.038 0.487 -1.351 H1 5PJ 23 5PJ H2 H2 H 0 1 N N N 29.639 27.625 -36.419 3.686 -1.173 -1.886 H2 5PJ 24 5PJ H3 H3 H 0 1 N N N 28.962 27.554 -38.802 5.194 -2.060 -0.129 H3 5PJ 25 5PJ H4 H4 H 0 1 N N N 30.725 27.860 -38.648 6.060 -0.941 -1.209 H4 5PJ 26 5PJ H5 H5 H 0 1 N N N 28.578 30.023 -39.088 6.603 -0.483 1.167 H5 5PJ 27 5PJ H6 H6 H 0 1 N N N 29.671 29.371 -40.355 5.741 0.890 0.432 H6 5PJ 28 5PJ H7 H7 H 0 1 N N N 31.650 30.102 -39.003 4.472 -1.299 2.139 H7 5PJ 29 5PJ H8 H8 H 0 1 N N N 30.584 31.489 -39.415 4.825 0.362 2.674 H8 5PJ 30 5PJ H9 H9 H 0 1 N N N 31.236 31.566 -37.007 2.451 0.129 1.997 H9 5PJ 31 5PJ H10 H10 H 0 1 N N N 29.470 31.283 -37.178 3.316 1.248 0.917 H10 5PJ 32 5PJ H11 H11 H 0 1 N N N 31.600 29.105 -36.705 2.769 -1.702 0.356 H11 5PJ 33 5PJ H12 H12 H 0 1 N N N 32.444 29.671 -34.333 0.207 -1.790 -0.046 H12 5PJ 34 5PJ H13 H13 H 0 1 N N N 31.938 31.313 -34.855 0.190 -0.426 1.097 H13 5PJ 35 5PJ H14 H14 H 0 1 N N N 31.007 29.843 -32.350 -0.829 -0.283 -1.781 H14 5PJ 36 5PJ H15 H15 H 0 1 N N N 35.611 31.121 -31.218 -4.408 -3.142 0.426 H15 5PJ 37 5PJ H16 H16 H 0 1 N N N 34.980 33.305 -30.220 -5.716 -1.258 1.312 H16 5PJ 38 5PJ H17 H17 H 0 1 N N N 32.663 34.141 -30.516 -4.807 1.025 1.238 H17 5PJ 39 5PJ H18 H18 H 0 1 N N N 28.341 31.576 -33.640 0.690 2.620 -1.049 H18 5PJ 40 5PJ H19 H19 H 0 1 N N N 29.952 34.576 -31.145 -2.969 3.583 0.781 H19 5PJ 41 # 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 5PJ CAD CAE SING N N 1 5PJ CAD CAC SING N N 2 5PJ CAE CAF SING N N 3 5PJ CAC CAB SING N N 4 5PJ CAF CAA SING N N 5 5PJ CAB CAA SING N N 6 5PJ CAA CAG SING N N 7 5PJ CAG OAJ DOUB N N 8 5PJ CAG CAH SING N N 9 5PJ CAH CAI SING N N 10 5PJ CAO NAK SING Y N 11 5PJ CAO NAP DOUB Y N 12 5PJ CAI NAK SING N N 13 5PJ CAI CAN SING N N 14 5PJ NAK CAL SING Y N 15 5PJ FAV CAU SING N N 16 5PJ NAP CAQ SING Y N 17 5PJ CAN CAU DOUB Y N 18 5PJ CAN CAM SING Y N 19 5PJ CAU CAT SING Y N 20 5PJ CAL CAQ DOUB Y N 21 5PJ CAL CAM SING N N 22 5PJ CAM CAR DOUB Y N 23 5PJ CAT CAS DOUB Y N 24 5PJ CAR CAS SING Y N 25 5PJ CAB H1 SING N N 26 5PJ CAB H2 SING N N 27 5PJ CAC H3 SING N N 28 5PJ CAC H4 SING N N 29 5PJ CAD H5 SING N N 30 5PJ CAD H6 SING N N 31 5PJ CAE H7 SING N N 32 5PJ CAE H8 SING N N 33 5PJ CAF H9 SING N N 34 5PJ CAF H10 SING N N 35 5PJ CAA H11 SING N N 36 5PJ CAH H12 SING N N 37 5PJ CAH H13 SING N N 38 5PJ CAI H14 SING N N 39 5PJ CAT H15 SING N N 40 5PJ CAS H16 SING N N 41 5PJ CAR H17 SING N N 42 5PJ CAO H18 SING N N 43 5PJ CAQ H19 SING N N 44 # 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 5PJ InChI InChI 1.03 "InChI=1S/C18H19FN2O/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/h4,7-8,10-12,15H,1-3,5-6,9H2/t15-/m0/s1" 5PJ InChIKey InChI 1.03 IDAMUBBXWPKKDM-HNNXBMFYSA-N 5PJ SMILES_CANONICAL CACTVS 3.385 "Fc1cccc2c3cncn3[C@@H](CC(=O)C4CCCCC4)c12" 5PJ SMILES CACTVS 3.385 "Fc1cccc2c3cncn3[CH](CC(=O)C4CCCCC4)c12" 5PJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)CC(=O)C4CCCCC4" 5PJ SMILES "OpenEye OEToolkits" 2.0.4 "c1cc-2c(c(c1)F)C(n3c2cnc3)CC(=O)C4CCCCC4" # 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 5PJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5PJ "Create component" 2015-11-04 RCSB 5PJ "Initial release" 2015-12-23 RCSB #