data_8OJ # _chem_comp.id 8OJ _chem_comp.name "(S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-22 _chem_comp.pdbx_modified_date 2017-07-07 _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 480.579 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8OJ _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 5UWL _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 8OJ C1 C1 C 0 1 N N N 53.975 -29.132 14.173 8.217 4.097 1.095 C1 8OJ 1 8OJ N1 N1 N 0 1 N N N 54.732 -28.004 14.713 8.181 2.663 0.797 N1 8OJ 2 8OJ C2 C2 C 0 1 N N N 54.172 -27.054 15.476 7.055 2.103 0.312 C2 8OJ 3 8OJ O3 O1 O 0 1 N N N 52.997 -27.106 15.861 6.047 2.767 0.201 O3 8OJ 4 8OJ C4 C3 C 0 1 N N S 55.029 -25.853 15.801 7.049 0.651 -0.093 C4 8OJ 5 8OJ C5 C4 C 0 1 N N N 55.328 -25.817 17.277 7.493 0.527 -1.552 C5 8OJ 6 8OJ C6 C5 C 0 1 N N N 56.140 -24.566 17.576 8.925 1.046 -1.695 C6 8OJ 7 8OJ C7 C6 C 0 1 N N N 56.093 -27.059 17.679 7.438 -0.941 -1.979 C7 8OJ 8 8OJ N8 N2 N 0 1 N N N 54.344 -24.649 15.384 5.696 0.109 0.054 N8 8OJ 9 8OJ C9 C7 C 0 1 N N N 54.662 -23.929 14.288 5.518 -1.213 0.247 C9 8OJ 10 8OJ O10 O2 O 0 1 N N N 55.719 -23.982 13.687 6.480 -1.956 0.299 O10 8OJ 11 8OJ C11 C8 C 0 1 Y N N 53.581 -23.087 13.725 4.164 -1.755 0.394 C11 8OJ 12 8OJ C12 C9 C 0 1 Y N N 53.452 -22.126 12.751 3.842 -3.079 0.600 C12 8OJ 13 8OJ C13 C10 C 0 1 Y N N 52.098 -21.791 12.743 2.447 -3.145 0.687 C13 8OJ 14 8OJ C14 C11 C 0 1 Y N N 51.462 -22.573 13.703 1.974 -1.874 0.531 C14 8OJ 15 8OJ O15 O3 O 0 1 Y N N 52.379 -23.388 14.276 3.017 -1.045 0.356 O15 8OJ 16 8OJ C16 C12 C 0 1 Y N N 50.040 -22.631 14.086 0.552 -1.475 0.553 C16 8OJ 17 8OJ C17 C13 C 0 1 Y N N 49.705 -22.852 15.422 0.197 -0.136 0.382 C17 8OJ 18 8OJ C18 C14 C 0 1 Y N N 48.373 -22.933 15.774 -1.133 0.229 0.403 C18 8OJ 19 8OJ C19 C15 C 0 1 Y N N 47.409 -22.792 14.790 -2.114 -0.728 0.594 C19 8OJ 20 8OJ C20 C16 C 0 1 Y N N 47.751 -22.570 13.460 -1.769 -2.057 0.764 C20 8OJ 21 8OJ C21 C17 C 0 1 Y N N 49.076 -22.496 13.109 -0.443 -2.437 0.739 C21 8OJ 22 8OJ C22 C18 C 0 1 N N N 45.945 -22.881 15.142 -3.565 -0.321 0.616 C22 8OJ 23 8OJ S23 S1 S 0 1 N N N 45.389 -24.502 14.716 -4.240 -0.398 -1.061 S23 8OJ 24 8OJ C24 C19 C 0 1 N N N 43.710 -24.475 15.050 -5.897 0.112 -0.748 C24 8OJ 25 8OJ N25 N3 N 0 1 N N N 43.149 -23.350 15.569 -6.262 0.407 0.483 N25 8OJ 26 8OJ C26 C20 C 0 1 N N N 41.814 -23.329 15.774 -7.505 0.798 0.768 C26 8OJ 27 8OJ C27 C21 C 0 1 N N N 41.043 -24.423 15.490 -8.430 0.897 -0.230 C27 8OJ 28 8OJ C28 C22 C 0 1 N N N 41.625 -25.561 14.980 -8.049 0.583 -1.548 C28 8OJ 29 8OJ N29 N4 N 0 1 N N N 42.921 -25.544 14.779 -6.777 0.199 -1.784 N29 8OJ 30 8OJ C36 C23 C 0 1 N N N 39.593 -24.203 15.816 -9.757 1.354 0.331 C36 8OJ 31 8OJ C37 C24 C 0 1 N N N 39.553 -22.786 16.402 -9.656 1.108 1.852 C37 8OJ 32 8OJ C38 C25 C 0 1 N N N 40.982 -22.202 16.338 -8.132 1.181 2.092 C38 8OJ 33 8OJ O39 O4 O 0 1 N N N 41.012 -26.602 14.689 -8.854 0.663 -2.462 O39 8OJ 34 8OJ H1 H1 H 0 1 N N N 54.645 -29.774 13.582 8.012 4.662 0.186 H1 8OJ 35 8OJ H2 H2 H 0 1 N N N 53.545 -29.714 15.001 7.462 4.331 1.846 H2 8OJ 36 8OJ H3 H3 H 0 1 N N N 53.166 -28.756 13.530 9.203 4.364 1.475 H3 8OJ 37 8OJ H4 H4 H 0 1 N N N 55.708 -27.938 14.505 8.968 2.116 0.949 H4 8OJ 38 8OJ H5 H5 H 0 1 N N N 55.978 -25.942 15.253 7.735 0.094 0.544 H5 8OJ 39 8OJ H6 H6 H 0 1 N N N 54.383 -25.776 17.839 6.829 1.115 -2.185 H6 8OJ 40 8OJ H7 H7 H 0 1 N N N 56.367 -24.524 18.651 9.571 0.531 -0.984 H7 8OJ 41 8OJ H8 H8 H 0 1 N N N 57.079 -24.593 17.004 9.280 0.860 -2.709 H8 8OJ 42 8OJ H9 H9 H 0 1 N N N 55.561 -23.676 17.289 8.946 2.117 -1.494 H9 8OJ 43 8OJ H10 H10 H 0 1 N N N 56.307 -27.025 18.757 6.417 -1.311 -1.877 H10 8OJ 44 8OJ H11 H11 H 0 1 N N N 55.489 -27.950 17.453 7.754 -1.030 -3.018 H11 8OJ 45 8OJ H12 H12 H 0 1 N N N 57.038 -27.105 17.119 8.102 -1.529 -1.345 H12 8OJ 46 8OJ H13 H13 H 0 1 N N N 53.582 -24.328 15.947 4.929 0.701 0.012 H13 8OJ 47 8OJ H14 H14 H 0 1 N N N 54.232 -21.718 12.126 4.532 -3.905 0.679 H14 8OJ 48 8OJ H15 H15 H 0 1 N N N 51.627 -21.057 12.106 1.856 -4.035 0.846 H15 8OJ 49 8OJ H16 H16 H 0 1 N N N 50.477 -22.958 16.170 0.961 0.613 0.233 H16 8OJ 50 8OJ H17 H17 H 0 1 N N N 48.087 -23.104 16.801 -1.410 1.265 0.270 H17 8OJ 51 8OJ H18 H18 H 0 1 N N N 46.981 -22.457 12.711 -2.539 -2.799 0.912 H18 8OJ 52 8OJ H19 H19 H 0 1 N N N 49.360 -22.334 12.080 -0.175 -3.474 0.872 H19 8OJ 53 8OJ H20 H20 H 0 1 N N N 45.377 -22.129 14.575 -4.122 -0.998 1.263 H20 8OJ 54 8OJ H21 H21 H 0 1 N N N 45.808 -22.709 16.220 -3.651 0.697 0.996 H21 8OJ 55 8OJ H22 H22 H 0 1 N N N 38.974 -24.268 14.909 -9.909 2.414 0.128 H22 8OJ 56 8OJ H23 H23 H 0 1 N N N 38.867 -22.158 15.815 -10.174 1.890 2.408 H23 8OJ 57 8OJ H24 H24 H 0 1 N N N 41.334 -21.920 17.341 -7.837 0.476 2.869 H24 8OJ 58 8OJ H25 H25 H 0 1 N N N 43.351 -26.365 14.405 -6.494 -0.022 -2.685 H25 8OJ 59 8OJ H26 H26 H 0 1 N N N 39.242 -24.940 16.553 -10.571 0.766 -0.094 H26 8OJ 60 8OJ H27 H27 H 0 1 N N N 39.212 -22.824 17.447 -10.046 0.124 2.113 H27 8OJ 61 8OJ H28 H28 H 0 1 N N N 41.016 -21.323 15.677 -7.841 2.194 2.369 H28 8OJ 62 # 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 8OJ C13 C12 SING Y N 1 8OJ C13 C14 DOUB Y N 2 8OJ C12 C11 DOUB Y N 3 8OJ C21 C20 DOUB Y N 4 8OJ C21 C16 SING Y N 5 8OJ C20 C19 SING Y N 6 8OJ O10 C9 DOUB N N 7 8OJ C14 C16 SING N N 8 8OJ C14 O15 SING Y N 9 8OJ C11 O15 SING Y N 10 8OJ C11 C9 SING N N 11 8OJ C16 C17 DOUB Y N 12 8OJ C1 N1 SING N N 13 8OJ C9 N8 SING N N 14 8OJ O39 C28 DOUB N N 15 8OJ N1 C2 SING N N 16 8OJ S23 C24 SING N N 17 8OJ S23 C22 SING N N 18 8OJ N29 C28 SING N N 19 8OJ N29 C24 SING N N 20 8OJ C19 C22 SING N N 21 8OJ C19 C18 DOUB Y N 22 8OJ C28 C27 SING N N 23 8OJ C24 N25 DOUB N N 24 8OJ N8 C4 SING N N 25 8OJ C17 C18 SING Y N 26 8OJ C2 C4 SING N N 27 8OJ C2 O3 DOUB N N 28 8OJ C27 C26 DOUB N N 29 8OJ C27 C36 SING N N 30 8OJ N25 C26 SING N N 31 8OJ C26 C38 SING N N 32 8OJ C4 C5 SING N N 33 8OJ C36 C37 SING N N 34 8OJ C38 C37 SING N N 35 8OJ C5 C6 SING N N 36 8OJ C5 C7 SING N N 37 8OJ C1 H1 SING N N 38 8OJ C1 H2 SING N N 39 8OJ C1 H3 SING N N 40 8OJ N1 H4 SING N N 41 8OJ C4 H5 SING N N 42 8OJ C5 H6 SING N N 43 8OJ C6 H7 SING N N 44 8OJ C6 H8 SING N N 45 8OJ C6 H9 SING N N 46 8OJ C7 H10 SING N N 47 8OJ C7 H11 SING N N 48 8OJ C7 H12 SING N N 49 8OJ N8 H13 SING N N 50 8OJ C12 H14 SING N N 51 8OJ C13 H15 SING N N 52 8OJ C17 H16 SING N N 53 8OJ C18 H17 SING N N 54 8OJ C20 H18 SING N N 55 8OJ C21 H19 SING N N 56 8OJ C22 H20 SING N N 57 8OJ C22 H21 SING N N 58 8OJ C36 H22 SING N N 59 8OJ C37 H23 SING N N 60 8OJ C38 H24 SING N N 61 8OJ N29 H25 SING N N 62 8OJ C36 H26 SING N N 63 8OJ C37 H27 SING N N 64 8OJ C38 H28 SING N N 65 # 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 8OJ SMILES ACDLabs 12.01 "CNC(C(C(C)C)NC(=O)c1oc(cc1)c4ccc(CSC3=NC=2CCCC=2C(N3)=O)cc4)=O" 8OJ InChI InChI 1.03 "InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m0/s1" 8OJ InChIKey InChI 1.03 AHTVZGHNJWEFAC-NRFANRHFSA-N 8OJ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C" 8OJ SMILES CACTVS 3.385 "CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C" 8OJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H](C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3" 8OJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3" # 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 8OJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-L-valinamide" 8OJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-3-methyl-1-(methylamino)-1-oxidanylidene-butan-2-yl]-5-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8OJ "Create component" 2017-02-22 RCSB 8OJ "Modify formula" 2017-02-24 RCSB 8OJ "Initial release" 2017-07-12 RCSB #