data_KWJ # _chem_comp.id KWJ _chem_comp.name "(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-21 _chem_comp.pdbx_modified_date 2019-02-15 _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 387.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KWJ _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 6NPN _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 KWJ C4 C1 C 0 1 N N N 29.952 7.777 13.020 -4.438 -0.753 -0.136 C4 KWJ 1 KWJ C14 C2 C 0 1 Y N N 24.099 0.583 11.868 3.866 -1.226 -0.627 C14 KWJ 2 KWJ C5 C3 C 0 1 N N R 29.709 6.720 14.076 -4.361 0.444 -1.049 C5 KWJ 3 KWJ C6 C4 C 0 1 N N N 28.802 7.241 15.173 -5.720 1.146 -1.078 C6 KWJ 4 KWJ C11 C5 C 0 1 Y N N 26.987 4.400 10.975 0.170 0.765 -0.330 C11 KWJ 5 KWJ C7 C6 C 0 1 N N N 29.393 4.242 14.303 -3.804 2.112 0.615 C7 KWJ 6 KWJ C8 C7 C 0 1 N N N 28.318 4.025 15.273 -2.900 3.243 0.879 C8 KWJ 7 KWJ C9 C8 C 0 1 N N N 27.441 3.882 16.040 -2.179 4.146 1.090 C9 KWJ 8 KWJ C10 C9 C 0 1 Y N N 28.445 5.458 12.382 -2.132 0.755 -0.328 C10 KWJ 9 KWJ C12 C10 C 0 1 Y N N 25.776 2.263 11.511 2.575 0.784 -0.453 C12 KWJ 10 KWJ C13 C11 C 0 1 Y N N 24.612 1.605 11.124 2.672 -0.573 -0.756 C13 KWJ 11 KWJ N1 N1 N 0 1 N N N 29.256 7.689 11.845 -3.307 -1.217 0.444 N1 KWJ 12 KWJ N2 N2 N 0 1 N N N 29.174 5.467 13.537 -3.340 1.381 -0.572 N2 KWJ 13 KWJ C3 C12 C 0 1 N N N 29.347 8.801 10.899 -3.340 -2.392 1.319 C3 KWJ 14 KWJ N3 N3 N 0 1 Y N N 27.700 4.379 12.107 -0.982 1.373 -0.571 N3 KWJ 15 KWJ C1 C13 C 0 1 N N N 31.127 8.407 8.991 -2.955 -4.577 -0.124 C1 KWJ 16 KWJ C2 C14 C 0 1 N N N 30.347 8.585 9.851 -3.126 -3.608 0.516 C2 KWJ 17 KWJ O1 O1 O 0 1 N N N 30.746 8.682 13.223 -5.503 -1.291 0.081 O1 KWJ 18 KWJ N4 N4 N 0 1 N N N 26.241 3.311 10.689 1.354 1.439 -0.595 N4 KWJ 19 KWJ C15 C15 C 0 1 Y N N 24.764 0.196 13.033 4.994 -0.532 -0.189 C15 KWJ 20 KWJ C16 C16 C 0 1 N N N 24.519 -0.803 14.018 6.391 -0.925 0.057 C16 KWJ 21 KWJ O2 O2 O 0 1 N N N 23.603 -1.609 14.076 6.864 -2.036 -0.091 O2 KWJ 22 KWJ N5 N5 N 0 1 N N N 25.512 -0.716 14.928 7.048 0.175 0.476 N5 KWJ 23 KWJ N6 N6 N 0 1 N N N 26.373 0.287 14.576 6.164 1.257 0.517 N6 KWJ 24 KWJ C17 C17 C 0 1 Y N N 25.937 0.864 13.413 4.905 0.839 0.113 C17 KWJ 25 KWJ C18 C18 C 0 1 Y N N 26.466 1.909 12.663 3.692 1.491 -0.027 C18 KWJ 26 KWJ N7 N7 N 0 1 Y N N 26.962 5.414 10.098 0.227 -0.461 0.163 N7 KWJ 27 KWJ C19 C19 C 0 1 Y N N 27.694 6.485 10.372 -0.881 -1.142 0.430 C19 KWJ 28 KWJ C20 C20 C 0 1 Y N N 28.468 6.567 11.525 -2.103 -0.545 0.187 C20 KWJ 29 KWJ H1 H1 H 0 1 N N N 23.193 0.081 11.561 3.934 -2.278 -0.859 H1 KWJ 30 KWJ H2 H2 H 0 1 N N N 30.681 6.496 14.540 -4.104 0.114 -2.055 H2 KWJ 31 KWJ H3 H3 H 0 1 N N N 28.644 6.453 15.924 -6.038 1.365 -0.059 H3 KWJ 32 KWJ H4 H4 H 0 1 N N N 29.269 8.114 15.651 -5.637 2.076 -1.640 H4 KWJ 33 KWJ H5 H5 H 0 1 N N N 27.834 7.534 14.740 -6.454 0.497 -1.556 H5 KWJ 34 KWJ H6 H6 H 0 1 N N N 29.430 3.388 13.611 -3.808 1.442 1.475 H6 KWJ 35 KWJ H7 H7 H 0 1 N N N 30.350 4.321 14.840 -4.813 2.486 0.441 H7 KWJ 36 KWJ H8 H8 H 0 1 N N N 26.649 3.753 16.733 -1.534 4.953 1.278 H8 KWJ 37 KWJ H9 H9 H 0 1 N N N 24.106 1.909 10.219 1.800 -1.112 -1.094 H9 KWJ 38 KWJ H10 H10 H 0 1 N N N 29.614 9.712 11.455 -2.553 -2.309 2.069 H10 KWJ 39 KWJ H11 H11 H 0 1 N N N 28.365 8.936 10.423 -4.309 -2.450 1.814 H11 KWJ 40 KWJ H12 H12 H 0 1 N N N 31.831 8.246 8.215 -2.802 -5.443 -0.697 H12 KWJ 41 KWJ H13 H13 H 0 1 N N N 25.972 3.234 9.729 1.331 2.366 -0.879 H13 KWJ 42 KWJ H14 H14 H 0 1 N N N 27.369 2.420 12.962 3.612 2.543 0.206 H14 KWJ 43 KWJ H15 H15 H 0 1 N N N 27.689 7.316 9.682 -0.827 -2.143 0.832 H15 KWJ 44 KWJ H16 H16 H 0 1 N N N 25.604 -1.297 15.737 7.988 0.209 0.712 H16 KWJ 45 KWJ H17 H17 H 0 1 N N N 27.289 -0.090 14.440 6.395 2.160 0.786 H17 KWJ 46 # 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 KWJ C1 C2 TRIP N N 1 KWJ C2 C3 SING N N 2 KWJ N7 C19 DOUB Y N 3 KWJ N7 C11 SING Y N 4 KWJ C19 C20 SING Y N 5 KWJ N4 C11 SING N N 6 KWJ N4 C12 SING N N 7 KWJ C3 N1 SING N N 8 KWJ C11 N3 DOUB Y N 9 KWJ C13 C12 DOUB Y N 10 KWJ C13 C14 SING Y N 11 KWJ C12 C18 SING Y N 12 KWJ C20 N1 SING N N 13 KWJ C20 C10 DOUB Y N 14 KWJ N1 C4 SING N N 15 KWJ C14 C15 DOUB Y N 16 KWJ N3 C10 SING Y N 17 KWJ C10 N2 SING N N 18 KWJ C18 C17 DOUB Y N 19 KWJ C4 O1 DOUB N N 20 KWJ C4 C5 SING N N 21 KWJ C15 C17 SING Y N 22 KWJ C15 C16 SING N N 23 KWJ C17 N6 SING N N 24 KWJ N2 C5 SING N N 25 KWJ N2 C7 SING N N 26 KWJ C16 O2 DOUB N N 27 KWJ C16 N5 SING N N 28 KWJ C5 C6 SING N N 29 KWJ C7 C8 SING N N 30 KWJ N6 N5 SING N N 31 KWJ C8 C9 TRIP N N 32 KWJ C14 H1 SING N N 33 KWJ C5 H2 SING N N 34 KWJ C6 H3 SING N N 35 KWJ C6 H4 SING N N 36 KWJ C6 H5 SING N N 37 KWJ C7 H6 SING N N 38 KWJ C7 H7 SING N N 39 KWJ C9 H8 SING N N 40 KWJ C13 H9 SING N N 41 KWJ C3 H10 SING N N 42 KWJ C3 H11 SING N N 43 KWJ C1 H12 SING N N 44 KWJ N4 H13 SING N N 45 KWJ C18 H14 SING N N 46 KWJ C19 H15 SING N N 47 KWJ N5 H16 SING N N 48 KWJ N6 H17 SING N N 49 # 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 KWJ SMILES ACDLabs 12.01 "C4(=O)C(C)N(CC#C)c3nc(Nc1cc2c(cc1)C(=O)NN2)ncc3N4CC#C" KWJ InChI InChI 1.03 "InChI=1S/C20H17N7O2/c1-4-8-26-12(3)19(29)27(9-5-2)16-11-21-20(23-17(16)26)22-13-6-7-14-15(10-13)24-25-18(14)28/h1-2,6-7,10-12H,8-9H2,3H3,(H,21,22,23)(H2,24,25,28)/t12-/m1/s1" KWJ InChIKey InChI 1.03 GDTXGHSGLKEJJP-GFCCVEGCSA-N KWJ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O" KWJ SMILES CACTVS 3.385 "C[CH]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O" KWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C" KWJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C" # 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 KWJ "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" KWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{R})-7-methyl-2-[(3-oxidanylidene-1,2-dihydroindazol-6-yl)amino]-5,8-bis(prop-2-ynyl)-7~{H}-pteridin-6-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 KWJ "Create component" 2019-01-21 RCSB KWJ "Initial release" 2019-02-20 RCSB #