data_KLM # _chem_comp.id KLM _chem_comp.name "8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-02 _chem_comp.pdbx_modified_date 2019-03-08 _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 488.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLM _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 6NFH _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 KLM C1 C1 C 0 1 N N N 26.348 6.075 -8.037 11.058 -1.722 -0.814 C1 KLM 1 KLM C3 C2 C 0 1 N N N 27.012 8.384 -8.011 10.376 0.576 -1.157 C3 KLM 2 KLM C4 C3 C 0 1 N N N 25.851 7.443 -6.053 8.734 -1.095 -0.545 C4 KLM 3 KLM C5 C4 C 0 1 N N S 26.324 6.733 -4.770 7.810 -0.073 0.119 C5 KLM 4 KLM C8 C5 C 0 1 N N N 25.340 6.983 -3.612 6.357 -0.527 -0.029 C8 KLM 5 KLM O9 O1 O 0 1 N N N 24.151 6.255 -3.912 5.487 0.482 0.488 O9 KLM 6 KLM C11 C6 C 0 1 Y N N 22.909 6.536 -1.808 3.690 -0.956 -0.111 C11 KLM 7 KLM C12 C7 C 0 1 Y N N 21.734 6.282 -1.085 2.333 -1.208 -0.168 C12 KLM 8 KLM C15 C8 C 0 1 Y N N 21.991 5.411 -3.711 3.251 1.172 0.915 C15 KLM 9 KLM C17 C9 C 0 1 Y N N 19.119 5.286 0.262 -0.837 0.525 0.091 C17 KLM 10 KLM C19 C10 C 0 1 Y N N 17.548 4.777 1.892 -1.181 2.776 -0.269 C19 KLM 11 KLM C24 C11 C 0 1 N N N 20.297 6.081 4.753 -5.266 1.991 -0.152 C24 KLM 12 KLM O25 O2 O 0 1 N N N 21.102 6.423 5.592 -6.458 1.763 -0.118 O25 KLM 13 KLM C27 C12 C 0 1 Y N N 19.643 5.736 2.493 -3.019 1.254 -0.030 C27 KLM 14 KLM C30 C13 C 0 1 Y N N 22.892 6.125 2.545 -5.189 -1.111 -0.864 C30 KLM 15 KLM C31 C14 C 0 1 Y N N 23.989 6.840 2.100 -5.630 -2.406 -0.660 C31 KLM 16 KLM C32 C15 C 0 1 N N N 25.307 6.330 1.602 -6.076 -3.457 -1.655 C32 KLM 17 KLM C33 C16 C 0 1 N N N 26.259 7.540 1.635 -6.849 -4.500 -0.821 C33 KLM 18 KLM C34 C17 C 0 1 N N N 25.313 8.750 1.561 -6.219 -4.339 0.579 C34 KLM 19 KLM C35 C18 C 0 1 Y N N 23.985 8.237 2.086 -5.713 -2.913 0.624 C35 KLM 20 KLM C36 C19 C 0 1 Y N N 22.857 8.914 2.509 -5.353 -2.123 1.704 C36 KLM 21 KLM C37 C20 C 0 1 Y N N 21.754 8.199 2.939 -4.912 -0.831 1.505 C37 KLM 22 KLM N2 N1 N 0 1 N N N 26.781 7.191 -7.180 10.130 -0.660 -0.402 N2 KLM 23 KLM O7 O3 O 0 1 N N N 26.411 5.320 -5.004 8.137 0.033 1.507 O7 KLM 24 KLM C10 C21 C 0 1 Y N N 23.049 6.075 -3.113 4.152 0.235 0.431 C10 KLM 25 KLM C13 C22 C 0 1 Y N N 20.659 5.594 -1.683 1.431 -0.268 0.312 C13 KLM 26 KLM C14 C23 C 0 1 Y N N 20.806 5.167 -3.009 1.894 0.926 0.849 C14 KLM 27 KLM N16 N2 N 0 1 N N N 19.422 5.311 -1.083 0.056 -0.523 0.254 N16 KLM 28 KLM N18 N3 N 0 1 Y N N 17.922 4.826 0.601 -0.365 1.748 -0.104 N18 KLM 29 KLM C20 C24 C 0 1 Y N N 18.395 5.236 2.891 -2.553 2.557 -0.237 C20 KLM 30 KLM N21 N4 N 0 1 N N N 18.078 5.151 4.245 -3.444 3.612 -0.408 N21 KLM 31 KLM C22 C25 C 0 1 N N N 18.993 5.496 5.188 -4.773 3.380 -0.373 C22 KLM 32 KLM O23 O4 O 0 1 N N N 18.716 5.411 6.377 -5.560 4.294 -0.520 O23 KLM 33 KLM N26 N5 N 0 1 N N N 20.574 6.191 3.423 -4.377 0.989 0.009 N26 KLM 34 KLM N28 N6 N 0 1 Y N N 19.936 5.747 1.193 -2.137 0.273 0.128 N28 KLM 35 KLM C29 C26 C 0 1 Y N N 21.766 6.795 2.975 -4.829 -0.319 0.217 C29 KLM 36 KLM H1 H1 H 0 1 N N N 26.175 5.182 -7.418 12.084 -1.372 -0.699 H1 KLM 37 KLM H2 H2 H 0 1 N N N 25.416 6.349 -8.553 10.901 -2.603 -0.192 H2 KLM 38 KLM H3 H3 H 0 1 N N N 27.129 5.859 -8.781 10.877 -1.977 -1.858 H3 KLM 39 KLM H4 H4 H 0 1 N N N 27.336 9.219 -7.372 10.238 0.385 -2.222 H4 KLM 40 KLM H5 H5 H 0 1 N N N 27.793 8.167 -8.755 9.675 1.346 -0.833 H5 KLM 41 KLM H6 H6 H 0 1 N N N 26.080 8.657 -8.527 11.396 0.915 -0.978 H6 KLM 42 KLM H7 H7 H 0 1 N N N 25.800 8.526 -5.866 8.606 -2.066 -0.067 H7 KLM 43 KLM H8 H8 H 0 1 N N N 24.852 7.070 -6.322 8.486 -1.176 -1.603 H8 KLM 44 KLM H9 H9 H 0 1 N N N 27.310 7.132 -4.488 7.939 0.898 -0.359 H9 KLM 45 KLM H10 H10 H 0 1 N N N 25.772 6.627 -2.665 6.134 -0.693 -1.083 H10 KLM 46 KLM H11 H11 H 0 1 N N N 25.116 8.057 -3.532 6.207 -1.454 0.524 H11 KLM 47 KLM H12 H12 H 0 1 N N N 23.711 7.094 -1.348 4.391 -1.687 -0.484 H12 KLM 48 KLM H13 H13 H 0 1 N N N 21.652 6.617 -0.061 1.974 -2.137 -0.587 H13 KLM 49 KLM H14 H14 H 0 1 N N N 22.082 5.077 -4.734 3.612 2.099 1.337 H14 KLM 50 KLM H15 H15 H 0 1 N N N 16.580 4.377 2.154 -0.788 3.770 -0.427 H15 KLM 51 KLM H16 H16 H 0 1 N N N 22.917 5.045 2.556 -5.120 -0.717 -1.868 H16 KLM 52 KLM H17 H17 H 0 1 N N N 25.208 5.948 0.575 -6.729 -3.014 -2.406 H17 KLM 53 KLM H18 H18 H 0 1 N N N 25.681 5.529 2.257 -5.210 -3.920 -2.130 H18 KLM 54 KLM H19 H19 H 0 1 N N N 26.944 7.524 0.774 -7.913 -4.265 -0.796 H19 KLM 55 KLM H20 H20 H 0 1 N N N 26.843 7.555 2.567 -6.686 -5.505 -1.209 H20 KLM 56 KLM H21 H21 H 0 1 N N N 25.686 9.572 2.189 -6.970 -4.498 1.353 H21 KLM 57 KLM H22 H22 H 0 1 N N N 25.211 9.099 0.523 -5.392 -5.038 0.704 H22 KLM 58 KLM H23 H23 H 0 1 N N N 22.837 9.994 2.504 -5.418 -2.520 2.706 H23 KLM 59 KLM H24 H24 H 0 1 N N N 20.867 8.730 3.253 -4.633 -0.218 2.350 H24 KLM 60 KLM H26 H26 H 0 1 N N N 26.703 4.885 -4.212 8.045 -0.796 1.997 H26 KLM 61 KLM H27 H27 H 0 1 N N N 19.996 4.644 -3.495 1.194 1.656 1.226 H27 KLM 62 KLM H28 H28 H 0 1 N N N 18.669 5.102 -1.707 -0.273 -1.433 0.327 H28 KLM 63 KLM H29 H29 H 0 1 N N N 17.172 4.834 4.524 -3.110 4.512 -0.550 H29 KLM 64 # # 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 KLM C1 N2 SING N N 1 KLM C3 N2 SING N N 2 KLM N2 C4 SING N N 3 KLM C4 C5 SING N N 4 KLM O7 C5 SING N N 5 KLM C5 C8 SING N N 6 KLM O9 C8 SING N N 7 KLM O9 C10 SING N N 8 KLM C15 C10 DOUB Y N 9 KLM C15 C14 SING Y N 10 KLM C10 C11 SING Y N 11 KLM C14 C13 DOUB Y N 12 KLM C11 C12 DOUB Y N 13 KLM C13 C12 SING Y N 14 KLM C13 N16 SING N N 15 KLM N16 C17 SING N N 16 KLM C17 N18 DOUB Y N 17 KLM C17 N28 SING Y N 18 KLM N18 C19 SING Y N 19 KLM N28 C27 DOUB Y N 20 KLM C34 C33 SING N N 21 KLM C34 C35 SING N N 22 KLM C32 C33 SING N N 23 KLM C32 C31 SING N N 24 KLM C19 C20 DOUB Y N 25 KLM C35 C31 DOUB Y N 26 KLM C35 C36 SING Y N 27 KLM C31 C30 SING Y N 28 KLM C27 C20 SING Y N 29 KLM C27 N26 SING N N 30 KLM C36 C37 DOUB Y N 31 KLM C30 C29 DOUB Y N 32 KLM C20 N21 SING N N 33 KLM C37 C29 SING Y N 34 KLM C29 N26 SING N N 35 KLM N26 C24 SING N N 36 KLM N21 C22 SING N N 37 KLM C24 C22 SING N N 38 KLM C24 O25 DOUB N N 39 KLM C22 O23 DOUB N N 40 KLM C1 H1 SING N N 41 KLM C1 H2 SING N N 42 KLM C1 H3 SING N N 43 KLM C3 H4 SING N N 44 KLM C3 H5 SING N N 45 KLM C3 H6 SING N N 46 KLM C4 H7 SING N N 47 KLM C4 H8 SING N N 48 KLM C5 H9 SING N N 49 KLM C8 H10 SING N N 50 KLM C8 H11 SING N N 51 KLM C11 H12 SING N N 52 KLM C12 H13 SING N N 53 KLM C15 H14 SING N N 54 KLM C19 H15 SING N N 55 KLM C30 H16 SING N N 56 KLM C32 H17 SING N N 57 KLM C32 H18 SING N N 58 KLM C33 H19 SING N N 59 KLM C33 H20 SING N N 60 KLM C34 H21 SING N N 61 KLM C34 H22 SING N N 62 KLM C36 H23 SING N N 63 KLM C37 H24 SING N N 64 KLM O7 H26 SING N N 65 KLM C14 H27 SING N N 66 KLM N16 H28 SING N N 67 KLM N21 H29 SING N N 68 # # 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 KLM SMILES ACDLabs 12.01 "CN(C)CC(COc5ccc(Nc4ncc1c(N(C(C(N1)=O)=O)c3cc2CCCc2cc3)n4)cc5)O" KLM InChI InChI 1.03 "InChI=1S/C26H28N6O4/c1-31(2)14-20(33)15-36-21-10-7-18(8-11-21)28-26-27-13-22-23(30-26)32(25(35)24(34)29-22)19-9-6-16-4-3-5-17(16)12-19/h6-13,20,33H,3-5,14-15H2,1-2H3,(H,29,34)(H,27,28,30)/t20-/m0/s1" KLM InChIKey InChI 1.03 FIEBLYFIDPTHGZ-FQEVSTJZSA-N KLM SMILES_CANONICAL CACTVS 3.385 "CN(C)C[C@H](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1" KLM SMILES CACTVS 3.385 "CN(C)C[CH](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1" KLM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C[C@@H](COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)O" KLM SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CC(COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)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 KLM "SYSTEMATIC NAME" ACDLabs 12.01 "8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione" KLM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-(2,3-dihydro-1~{H}-inden-5-yl)-2-[[4-[(2~{S})-3-(dimethylamino)-2-oxidanyl-propoxy]phenyl]amino]-5~{H}-pteridine-6,7-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KLM "Create component" 2019-01-02 RCSB KLM "Initial release" 2019-03-13 RCSB ##