data_F0K # _chem_comp.id F0K _chem_comp.name "(3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H28 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-16 _chem_comp.pdbx_modified_date 2019-07-26 _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 516.593 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0K _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 6GJ8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 F0K C4 C1 C 0 1 Y N N 10.067 12.786 -19.674 4.277 2.056 3.050 C4 F0K 1 F0K C5 C2 C 0 1 Y N N 10.297 14.066 -19.182 2.934 1.807 2.794 C5 F0K 2 F0K C6 C3 C 0 1 Y N N 11.467 14.748 -19.507 2.567 0.755 1.960 C6 F0K 3 F0K C8 C4 C 0 1 N N N 13.328 12.445 -21.634 5.682 -0.789 0.904 C8 F0K 4 F0K C10 C5 C 0 1 Y N N 12.412 14.137 -20.334 3.533 -0.037 1.391 C10 F0K 5 F0K C15 C6 C 0 1 Y N N 14.811 14.860 -19.695 2.818 -0.849 -0.833 C15 F0K 6 F0K C17 C7 C 0 1 Y N N 14.931 14.151 -18.441 3.381 0.003 -1.883 C17 F0K 7 F0K C20 C8 C 0 1 Y N N 15.738 13.204 -15.940 3.859 1.485 -4.168 C20 F0K 8 F0K C21 C9 C 0 1 Y N N 16.471 14.221 -16.538 2.659 0.819 -4.038 C21 F0K 9 F0K C24 C10 C 0 1 Y N N 16.245 18.522 -25.775 -4.676 -2.625 -0.249 C24 F0K 10 F0K C26 C11 C 0 1 Y N N 17.796 16.958 -24.766 -2.452 -3.440 0.068 C26 F0K 11 F0K C28 C12 C 0 1 Y N N 16.731 18.616 -23.388 -3.118 -1.382 1.116 C28 F0K 12 F0K O1 O1 O 0 1 N N N 9.318 14.651 -18.435 1.979 2.590 3.357 O1 F0K 13 F0K O2 O2 O 0 1 N N N 13.466 11.389 -22.252 6.896 -0.852 0.911 O2 F0K 14 F0K C3 C13 C 0 1 Y N N 10.995 12.187 -20.505 5.251 1.269 2.477 C3 F0K 15 F0K N7 N1 N 0 1 N N N 14.200 13.467 -21.607 4.873 -1.621 0.226 N7 F0K 16 F0K C9 C14 C 0 1 Y N N 12.171 12.861 -20.817 4.887 0.207 1.644 C9 F0K 17 F0K C11 C15 C 0 1 N N S 13.783 14.598 -20.782 3.480 -1.227 0.466 C11 F0K 18 F0K C12 C16 C 0 1 N N N 16.275 16.631 -20.884 0.657 -2.112 -0.470 C12 F0K 19 F0K N13 N2 N 0 1 Y N N 16.609 15.651 -18.610 1.332 -0.683 -2.474 N13 F0K 20 F0K C14 C17 C 0 1 Y N N 15.860 15.732 -19.761 1.597 -1.225 -1.245 C14 F0K 21 F0K C16 C18 C 0 1 Y N N 16.068 14.672 -17.792 2.405 0.069 -2.895 C16 F0K 22 F0K C18 C19 C 0 1 Y N N 14.198 13.149 -17.803 4.589 0.686 -2.035 C18 F0K 23 F0K C19 C20 C 0 1 Y N N 14.584 12.709 -16.543 4.818 1.416 -3.167 C19 F0K 24 F0K N22 N3 N 0 1 N N N 17.475 16.024 -21.512 0.036 -1.339 0.614 N22 F0K 25 F0K C23 C21 C 0 1 Y N N 16.052 19.089 -24.503 -4.387 -1.511 0.562 C23 F0K 26 F0K C25 C22 C 0 1 Y N N 17.142 17.451 -25.889 -3.692 -3.586 -0.487 C25 F0K 27 F0K C27 C23 C 0 1 Y N N 17.592 17.526 -23.502 -2.162 -2.343 0.868 C27 F0K 28 F0K C29 C24 C 0 1 N N N 18.291 16.986 -22.277 -0.788 -2.201 1.471 C29 F0K 29 F0K C30 C25 C 0 1 Y N N 15.398 19.242 -26.682 -6.068 -2.465 -0.675 C30 F0K 30 F0K C31 C26 C 0 1 Y N N 14.764 20.195 -25.962 -6.518 -1.325 -0.128 C31 F0K 31 F0K N32 N4 N 0 1 Y N N 15.130 20.116 -24.637 -5.530 -0.744 0.619 N32 F0K 32 F0K C33 C27 C 0 1 N N N 14.568 20.911 -23.548 -5.663 0.512 1.361 C33 F0K 33 F0K C34 C28 C 0 1 Y N N 13.673 20.048 -22.710 -5.162 1.652 0.513 C34 F0K 34 F0K C35 C29 C 0 1 Y N N 12.500 19.434 -23.028 -5.865 2.746 0.162 C35 F0K 35 F0K N36 N5 N 0 1 Y N N 12.109 18.739 -21.922 -5.037 3.520 -0.604 N36 F0K 36 F0K C37 C30 C 0 1 Y N N 13.043 18.914 -20.974 -3.855 2.873 -0.694 C37 F0K 37 F0K N38 N6 N 0 1 Y N N 14.005 19.701 -21.414 -3.936 1.759 -0.019 N38 F0K 38 F0K C39 C31 C 0 1 N N N 10.877 17.955 -21.800 -5.369 4.811 -1.212 C39 F0K 39 F0K H1 H1 H 0 1 N N N 9.163 12.260 -19.407 4.558 2.874 3.697 H1 F0K 40 F0K H2 H2 H 0 1 N N N 11.642 15.742 -19.122 1.523 0.561 1.762 H2 F0K 41 F0K H3 H3 H 0 1 N N N 16.066 12.792 -14.997 4.054 2.066 -5.057 H3 F0K 42 F0K H4 H4 H 0 1 N N N 17.330 14.650 -16.044 1.919 0.879 -4.823 H4 F0K 43 F0K H5 H5 H 0 1 N N N 18.473 16.123 -24.870 -1.691 -4.183 -0.117 H5 F0K 44 F0K H6 H6 H 0 1 N N N 16.592 19.094 -22.430 -2.884 -0.533 1.740 H6 F0K 45 F0K H7 H7 H 0 1 N N N 9.601 15.516 -18.164 1.735 3.358 2.823 H7 F0K 46 F0K H8 H8 H 0 1 N N N 10.808 11.203 -20.909 6.293 1.466 2.679 H8 F0K 47 F0K H9 H9 H 0 1 N N N 15.064 13.454 -22.111 5.163 -2.359 -0.334 H9 F0K 48 F0K H10 H10 H 0 1 N N N 13.677 15.499 -21.404 2.937 -2.044 0.942 H10 F0K 49 F0K H11 H11 H 0 1 N N N 16.518 17.631 -20.496 -0.119 -2.490 -1.137 H11 F0K 50 F0K H12 H12 H 0 1 N N N 15.463 16.711 -21.622 1.212 -2.949 -0.047 H12 F0K 51 F0K H13 H13 H 0 1 N N N 17.412 16.208 -18.398 0.512 -0.815 -2.976 H13 F0K 52 F0K H14 H14 H 0 1 N N N 13.334 12.717 -18.287 5.340 0.637 -1.260 H14 F0K 53 F0K H15 H15 H 0 1 N N N 13.983 11.976 -16.026 5.753 1.944 -3.284 H15 F0K 54 F0K H16 H16 H 0 1 N N N 17.175 15.300 -22.133 -0.506 -0.571 0.246 H16 F0K 55 F0K H18 H18 H 0 1 N N N 17.326 17.006 -26.856 -3.910 -4.442 -1.109 H18 F0K 56 F0K H19 H19 H 0 1 N N N 19.215 16.482 -22.597 -0.324 -3.184 1.551 H19 F0K 57 F0K H20 H20 H 0 1 N N N 18.543 17.831 -21.619 -0.871 -1.756 2.462 H20 F0K 58 F0K H21 H21 H 0 1 N N N 15.288 19.058 -27.740 -6.625 -3.136 -1.313 H21 F0K 59 F0K H22 H22 H 0 1 N N N 14.070 20.915 -26.368 -7.514 -0.928 -0.254 H22 F0K 60 F0K H23 H23 H 0 1 N N N 15.383 21.308 -22.925 -6.712 0.677 1.610 H23 F0K 61 F0K H24 H24 H 0 1 N N N 13.986 21.746 -23.966 -5.077 0.456 2.278 H24 F0K 62 F0K H25 H25 H 0 1 N N N 11.980 19.487 -23.973 -6.887 2.968 0.432 H25 F0K 63 F0K H26 H26 H 0 1 N N N 13.011 18.472 -19.989 -2.986 3.221 -1.232 H26 F0K 64 F0K H27 H27 H 0 1 N N N 10.826 17.505 -20.797 -5.123 5.614 -0.518 H27 F0K 65 F0K H28 H28 H 0 1 N N N 10.008 18.612 -21.952 -4.798 4.937 -2.132 H28 F0K 66 F0K H29 H29 H 0 1 N N N 10.872 17.159 -22.559 -6.435 4.842 -1.439 H29 F0K 67 # # 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 F0K C30 C31 DOUB Y N 1 F0K C30 C24 SING Y N 2 F0K C31 N32 SING Y N 3 F0K C25 C24 DOUB Y N 4 F0K C25 C26 SING Y N 5 F0K C24 C23 SING Y N 6 F0K C26 C27 DOUB Y N 7 F0K N32 C23 SING Y N 8 F0K N32 C33 SING N N 9 F0K C23 C28 DOUB Y N 10 F0K C33 C34 SING N N 11 F0K C27 C28 SING Y N 12 F0K C27 C29 SING N N 13 F0K C35 C34 DOUB Y N 14 F0K C35 N36 SING Y N 15 F0K C34 N38 SING Y N 16 F0K C29 N22 SING N N 17 F0K O2 C8 DOUB N N 18 F0K N36 C39 SING N N 19 F0K N36 C37 SING Y N 20 F0K C8 N7 SING N N 21 F0K C8 C9 SING N N 22 F0K N7 C11 SING N N 23 F0K N22 C12 SING N N 24 F0K N38 C37 DOUB Y N 25 F0K C12 C14 SING N N 26 F0K C9 C3 DOUB Y N 27 F0K C9 C10 SING Y N 28 F0K C11 C10 SING N N 29 F0K C11 C15 SING N N 30 F0K C3 C4 SING Y N 31 F0K C10 C6 DOUB Y N 32 F0K C14 C15 DOUB Y N 33 F0K C14 N13 SING Y N 34 F0K C15 C17 SING Y N 35 F0K C4 C5 DOUB Y N 36 F0K C6 C5 SING Y N 37 F0K C5 O1 SING N N 38 F0K N13 C16 SING Y N 39 F0K C17 C18 DOUB Y N 40 F0K C17 C16 SING Y N 41 F0K C18 C19 SING Y N 42 F0K C16 C21 DOUB Y N 43 F0K C19 C20 DOUB Y N 44 F0K C21 C20 SING Y N 45 F0K C4 H1 SING N N 46 F0K C6 H2 SING N N 47 F0K C20 H3 SING N N 48 F0K C21 H4 SING N N 49 F0K C26 H5 SING N N 50 F0K C28 H6 SING N N 51 F0K O1 H7 SING N N 52 F0K C3 H8 SING N N 53 F0K N7 H9 SING N N 54 F0K C11 H10 SING N N 55 F0K C12 H11 SING N N 56 F0K C12 H12 SING N N 57 F0K N13 H13 SING N N 58 F0K C18 H14 SING N N 59 F0K C19 H15 SING N N 60 F0K N22 H16 SING N N 61 F0K C25 H18 SING N N 62 F0K C29 H19 SING N N 63 F0K C29 H20 SING N N 64 F0K C30 H21 SING N N 65 F0K C31 H22 SING N N 66 F0K C33 H23 SING N N 67 F0K C33 H24 SING N N 68 F0K C35 H25 SING N N 69 F0K C37 H26 SING N N 70 F0K C39 H27 SING N N 71 F0K C39 H28 SING N N 72 F0K C39 H29 SING N N 73 # # 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 F0K InChI InChI 1.03 "InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1" F0K InChIKey InChI 1.03 JYEQLXOWWLNVDX-PMERELPUSA-N F0K SMILES_CANONICAL CACTVS 3.385 "Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)cc23)c1" F0K SMILES CACTVS 3.385 "Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7ccc(O)cc67)cc23)c1" F0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(nc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc5[nH]4)[C@@H]6c7cc(ccc7C(=O)N6)O" F0K SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(nc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc5[nH]4)C6c7cc(ccc7C(=O)N6)O" # _pdbx_chem_comp_identifier.comp_id F0K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F0K "Create component" 2018-05-16 EBI F0K "Initial release" 2019-07-31 RCSB ##