data_KM5 # _chem_comp.id KM5 _chem_comp.name "methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-ethyl-amino]phenyl]carbonylpiperidine-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-07 _chem_comp.pdbx_modified_date 2020-07-10 _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 464.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KM5 _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 6RX0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KM5 CAO C1 C 0 1 Y N N 7.318 -18.109 15.972 0.120 -2.856 0.887 CAO KM5 1 KM5 CAS C2 C 0 1 Y N N 6.108 -17.402 15.885 1.207 -2.533 0.079 CAS KM5 2 KM5 CAT C3 C 0 1 Y N N 7.727 -18.790 17.115 -1.162 -2.659 0.428 CAT KM5 3 KM5 CAU C4 C 0 1 Y N N 6.966 -18.783 18.267 -1.373 -2.128 -0.848 CAU KM5 4 KM5 CAV C5 C 0 1 N N N 8.975 -20.145 21.137 -5.088 -1.313 -0.955 CAV KM5 5 KM5 CBG C6 C 0 1 N N N 14.753 -19.066 21.659 -7.542 3.618 0.896 CBG KM5 6 KM5 OBE O1 O 0 1 N N N 13.658 -19.106 20.741 -7.128 2.244 0.679 OBE KM5 7 KM5 CBD C7 C 0 1 N N N 12.593 -19.722 21.314 -5.836 1.954 0.897 CBD KM5 8 KM5 OBF O2 O 0 1 N N N 12.585 -20.170 22.462 -5.076 2.821 1.258 OBF KM5 9 KM5 CAZ C8 C 0 1 N N N 11.342 -19.778 20.437 -5.334 0.548 0.692 CAZ KM5 10 KM5 CBA C9 C 0 1 N N N 10.356 -20.765 21.045 -5.568 0.129 -0.761 CBA KM5 11 KM5 CAY C10 C 0 1 N N N 10.779 -18.434 20.455 -3.837 0.490 1.007 CAY KM5 12 KM5 CAX C11 C 0 1 N N N 9.690 -18.360 19.498 -3.335 -0.952 0.831 CAX KM5 13 KM5 NAW N1 N 0 1 N N N 8.664 -19.359 19.917 -3.688 -1.412 -0.519 NAW KM5 14 KM5 CBB C12 C 0 1 N N N 7.410 -19.483 19.424 -2.747 -1.915 -1.342 CBB KM5 15 KM5 OBC O3 O 0 1 N N N 6.629 -20.284 19.939 -3.029 -2.193 -2.491 OBC KM5 16 KM5 CAQ C13 C 0 1 Y N N 5.747 -18.084 18.219 -0.280 -1.800 -1.654 CAQ KM5 17 KM5 CAR C14 C 0 1 Y N N 5.320 -17.404 17.066 1.000 -2.009 -1.194 CAR KM5 18 KM5 N10 N2 N 0 1 N N N 5.767 -16.727 14.728 2.501 -2.734 0.545 N10 KM5 19 KM5 CAP C15 C 0 1 N N N 4.524 -15.924 14.566 2.721 -3.285 1.885 CAP KM5 20 KM5 CBH C16 C 0 1 N N N 3.329 -16.818 14.274 2.787 -4.811 1.804 CBH KM5 21 KM5 C9 C17 C 0 1 N N N 6.648 -16.710 13.545 3.646 -2.395 -0.304 C9 KM5 22 KM5 C6 C18 C 0 1 Y N N 7.767 -15.817 13.687 4.049 -0.964 -0.056 C6 KM5 23 KM5 N5 N3 N 0 1 Y N N 7.592 -14.583 14.255 3.439 0.006 -0.703 N5 KM5 24 KM5 C4A C19 C 0 1 Y N N 8.647 -13.728 14.363 3.796 1.267 -0.482 C4A KM5 25 KM5 C4 C20 C 0 1 Y N N 8.529 -12.444 14.964 3.156 2.389 -1.171 C4 KM5 26 KM5 N4 N4 N 0 1 N N N 7.326 -12.036 15.369 2.147 2.182 -2.086 N4 KM5 27 KM5 N3 N5 N 0 1 Y N N 9.620 -11.644 15.074 3.582 3.612 -0.885 N3 KM5 28 KM5 C2 C21 C 0 1 Y N N 10.823 -12.050 14.627 4.556 3.815 -0.003 C2 KM5 29 KM5 N2 N6 N 0 1 N N N 11.847 -11.246 14.775 4.950 5.115 0.249 N2 KM5 30 KM5 N1 N7 N 0 1 Y N N 10.972 -13.276 14.117 5.164 2.841 0.645 N1 KM5 31 KM5 C8A C22 C 0 1 Y N N 9.925 -14.141 13.961 4.827 1.561 0.445 C8A KM5 32 KM5 N8 N8 N 0 1 Y N N 10.132 -15.354 13.407 5.432 0.562 1.091 N8 KM5 33 KM5 C7 C23 C 0 1 Y N N 9.059 -16.212 13.253 5.060 -0.680 0.862 C7 KM5 34 KM5 H1 H1 H 0 1 N N N 7.965 -18.125 15.107 0.283 -3.266 1.872 H1 KM5 35 KM5 H2 H2 H 0 1 N N N 8.659 -19.335 17.100 -2.005 -2.914 1.054 H2 KM5 36 KM5 H3 H3 H 0 1 N N N 8.936 -19.481 22.013 -5.704 -1.987 -0.360 H3 KM5 37 KM5 H4 H4 H 0 1 N N N 8.228 -20.945 21.250 -5.162 -1.584 -2.008 H4 KM5 38 KM5 H5 H5 H 0 1 N N N 15.611 -18.565 21.186 -6.978 4.276 0.235 H5 KM5 39 KM5 H6 H6 H 0 1 N N N 14.456 -18.510 22.560 -8.607 3.716 0.685 H6 KM5 40 KM5 H7 H7 H 0 1 N N N 15.035 -20.092 21.938 -7.351 3.896 1.933 H7 KM5 41 KM5 H8 H8 H 0 1 N N N 11.608 -20.085 19.415 -5.871 -0.130 1.356 H8 KM5 42 KM5 H9 H9 H 0 1 N N N 10.308 -21.665 20.414 -5.010 0.790 -1.425 H9 KM5 43 KM5 H10 H10 H 0 1 N N N 10.696 -21.043 22.053 -6.631 0.192 -0.992 H10 KM5 44 KM5 H11 H11 H 0 1 N N N 11.557 -17.705 20.184 -3.297 1.148 0.327 H11 KM5 45 KM5 H12 H12 H 0 1 N N N 10.400 -18.207 21.462 -3.669 0.812 2.035 H12 KM5 46 KM5 H13 H13 H 0 1 N N N 10.058 -18.599 18.489 -2.252 -0.983 0.955 H13 KM5 47 KM5 H14 H14 H 0 1 N N N 9.255 -17.350 19.500 -3.808 -1.597 1.572 H14 KM5 48 KM5 H15 H15 H 0 1 N N N 5.118 -18.069 19.097 -0.439 -1.390 -2.641 H15 KM5 49 KM5 H16 H16 H 0 1 N N N 4.378 -16.875 17.078 1.846 -1.759 -1.818 H16 KM5 50 KM5 H17 H17 H 0 1 N N N 4.658 -15.219 13.732 3.658 -2.901 2.286 H17 KM5 51 KM5 H18 H18 H 0 1 N N N 4.335 -15.363 15.493 1.898 -2.991 2.537 H18 KM5 52 KM5 H19 H19 H 0 1 N N N 2.427 -16.199 14.159 1.849 -5.195 1.402 H19 KM5 53 KM5 H20 H20 H 0 1 N N N 3.509 -17.379 13.345 3.609 -5.105 1.151 H20 KM5 54 KM5 H21 H21 H 0 1 N N N 3.187 -17.523 15.106 2.950 -5.221 2.801 H21 KM5 55 KM5 H22 H22 H 0 1 N N N 6.057 -16.394 12.673 4.482 -3.053 -0.067 H22 KM5 56 KM5 H23 H23 H 0 1 N N N 7.031 -17.728 13.379 3.372 -2.518 -1.351 H23 KM5 57 KM5 H24 H24 H 0 1 N N N 7.394 -11.108 15.734 1.848 1.281 -2.283 H24 KM5 58 KM5 H25 H25 H 0 1 N N N 6.693 -12.044 14.595 1.735 2.938 -2.533 H25 KM5 59 KM5 H26 H26 H 0 1 N N N 12.678 -11.702 14.456 4.519 5.851 -0.213 H26 KM5 60 KM5 H27 H27 H 0 1 N N N 11.697 -10.414 14.241 5.658 5.292 0.888 H27 KM5 61 KM5 H28 H28 H 0 1 N N N 9.204 -17.183 12.802 5.549 -1.489 1.384 H28 KM5 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 KM5 C7 N8 DOUB Y N 1 KM5 C7 C6 SING Y N 2 KM5 N8 C8A SING Y N 3 KM5 C9 C6 SING N N 4 KM5 C9 N10 SING N N 5 KM5 C6 N5 DOUB Y N 6 KM5 C8A N1 DOUB Y N 7 KM5 C8A C4A SING Y N 8 KM5 N1 C2 SING Y N 9 KM5 N5 C4A SING Y N 10 KM5 CBH CAP SING N N 11 KM5 C4A C4 DOUB Y N 12 KM5 CAP N10 SING N N 13 KM5 C2 N2 SING N N 14 KM5 C2 N3 DOUB Y N 15 KM5 N10 CAS SING N N 16 KM5 C4 N3 SING Y N 17 KM5 C4 N4 SING N N 18 KM5 CAS CAO DOUB Y N 19 KM5 CAS CAR SING Y N 20 KM5 CAO CAT SING Y N 21 KM5 CAR CAQ DOUB Y N 22 KM5 CAT CAU DOUB Y N 23 KM5 CAQ CAU SING Y N 24 KM5 CAU CBB SING N N 25 KM5 CBB NAW SING N N 26 KM5 CBB OBC DOUB N N 27 KM5 CAX NAW SING N N 28 KM5 CAX CAY SING N N 29 KM5 NAW CAV SING N N 30 KM5 CAZ CAY SING N N 31 KM5 CAZ CBA SING N N 32 KM5 CAZ CBD SING N N 33 KM5 OBE CBD SING N N 34 KM5 OBE CBG SING N N 35 KM5 CBA CAV SING N N 36 KM5 CBD OBF DOUB N N 37 KM5 CAO H1 SING N N 38 KM5 CAT H2 SING N N 39 KM5 CAV H3 SING N N 40 KM5 CAV H4 SING N N 41 KM5 CBG H5 SING N N 42 KM5 CBG H6 SING N N 43 KM5 CBG H7 SING N N 44 KM5 CAZ H8 SING N N 45 KM5 CBA H9 SING N N 46 KM5 CBA H10 SING N N 47 KM5 CAY H11 SING N N 48 KM5 CAY H12 SING N N 49 KM5 CAX H13 SING N N 50 KM5 CAX H14 SING N N 51 KM5 CAQ H15 SING N N 52 KM5 CAR H16 SING N N 53 KM5 CAP H17 SING N N 54 KM5 CAP H18 SING N N 55 KM5 CBH H19 SING N N 56 KM5 CBH H20 SING N N 57 KM5 CBH H21 SING N N 58 KM5 C9 H22 SING N N 59 KM5 C9 H23 SING N N 60 KM5 N4 H24 SING N N 61 KM5 N4 H25 SING N N 62 KM5 N2 H26 SING N N 63 KM5 N2 H27 SING N N 64 KM5 C7 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 KM5 InChI InChI 1.03 "InChI=1S/C23H28N8O3/c1-3-30(13-16-12-26-20-18(27-16)19(24)28-23(25)29-20)17-6-4-14(5-7-17)21(32)31-10-8-15(9-11-31)22(33)34-2/h4-7,12,15H,3,8-11,13H2,1-2H3,(H4,24,25,26,28,29)" KM5 InChIKey InChI 1.03 OTZWZUHDCONCKN-UHFFFAOYSA-N KM5 SMILES_CANONICAL CACTVS 3.385 "CCN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC" KM5 SMILES CACTVS 3.385 "CCN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC" KM5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC" KM5 SMILES "OpenEye OEToolkits" 2.0.7 "CCN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC" # _pdbx_chem_comp_identifier.comp_id KM5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-ethyl-amino]phenyl]carbonylpiperidine-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KM5 "Create component" 2019-06-07 PDBE KM5 "Initial release" 2020-07-15 RCSB ##