data_KMK # _chem_comp.id KMK _chem_comp.name "methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N8 O4" _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 494.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KMK _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 6RX6 _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 KMK C2 C1 C 0 1 Y N N 10.714 -12.069 14.700 -6.975 2.260 -0.396 C2 KMK 1 KMK C7 C2 C 0 1 Y N N 9.255 -16.295 13.339 -4.891 -1.748 0.497 C7 KMK 2 KMK C4 C3 C 0 1 Y N N 8.477 -12.585 14.979 -4.823 2.395 0.443 C4 KMK 3 KMK C6 C4 C 0 1 Y N N 7.954 -15.993 13.747 -3.760 -1.056 0.930 C6 KMK 4 KMK CBG C5 C 0 1 N N N 14.359 -20.948 19.254 9.363 -0.719 1.254 CBG KMK 5 KMK OBE O1 O 0 1 N N N 14.106 -20.336 20.523 8.183 -0.593 0.418 OBE KMK 6 KMK CBD C6 C 0 1 N N N 13.609 -19.092 20.327 7.595 0.612 0.370 CBD KMK 7 KMK OBF O2 O 0 1 N N N 14.294 -18.119 20.009 8.052 1.533 1.007 OBF KMK 8 KMK CAZ C7 C 0 1 N N N 12.093 -18.951 20.482 6.365 0.818 -0.476 CAZ KMK 9 KMK CBA C8 C 0 1 N N N 11.575 -18.365 19.198 5.254 -0.118 0.003 CBA KMK 10 KMK CAV C9 C 0 1 N N N 10.123 -18.067 19.366 4.017 0.069 -0.882 CAV KMK 11 KMK CAY C10 C 0 1 N N N 11.415 -20.269 20.713 5.899 2.271 -0.354 CAY KMK 12 KMK CAX C11 C 0 1 N N N 9.979 -19.942 21.053 4.670 2.485 -1.242 CAX KMK 13 KMK NAW N1 N 0 1 N N N 9.368 -19.254 19.858 3.649 1.492 -0.885 NAW KMK 14 KMK CBB C12 C 0 1 N N N 8.146 -19.616 19.369 2.398 1.877 -0.565 CBB KMK 15 KMK OBC O3 O 0 1 N N N 7.525 -20.563 19.828 2.132 3.060 -0.467 OBC KMK 16 KMK CAU C13 C 0 1 Y N N 7.577 -19.020 18.196 1.350 0.865 -0.335 CAU KMK 17 KMK CAT C14 C 0 1 Y N N 8.300 -18.929 17.022 0.441 1.024 0.716 CAT KMK 18 KMK CAO C15 C 0 1 Y N N 7.797 -18.326 15.876 -0.535 0.078 0.928 CAO KMK 19 KMK CAQ C16 C 0 1 Y N N 6.273 -18.523 18.133 1.260 -0.253 -1.169 CAQ KMK 20 KMK CAR C17 C 0 1 Y N N 5.747 -17.954 16.959 0.282 -1.196 -0.952 CAR KMK 21 KMK CAS C18 C 0 1 Y N N 6.491 -17.865 15.788 -0.619 -1.037 0.098 CAS KMK 22 KMK N10 N2 N 0 1 N N N 6.026 -17.265 14.651 -1.606 -1.992 0.316 N10 KMK 23 KMK CAP C19 C 0 1 N N N 4.601 -16.974 14.393 -1.695 -3.165 -0.556 CAP KMK 24 KMK CBH C20 C 0 1 N N N 4.339 -15.495 14.469 -0.837 -4.294 0.019 CBH KMK 25 KMK CBI C21 C 0 1 N N N 4.693 -14.943 15.851 -0.930 -5.520 -0.892 CBI KMK 26 KMK OBJ O4 O 0 1 N N N 4.736 -13.536 15.797 -0.128 -6.574 -0.356 OBJ KMK 27 KMK C9 C22 C 0 1 N N N 6.924 -16.986 13.526 -2.557 -1.823 1.417 C9 KMK 28 KMK N5 N3 N 0 1 Y N N 7.658 -14.789 14.308 -3.732 0.259 0.916 N5 KMK 29 KMK C4A C23 C 0 1 Y N N 8.681 -13.894 14.401 -4.794 0.933 0.486 C4A KMK 30 KMK N4 N4 N 0 1 N N N 7.269 -12.218 15.399 -3.739 3.142 0.851 N4 KMK 31 KMK N3 N5 N 0 1 Y N N 9.485 -11.696 15.102 -5.927 2.977 -0.002 N3 KMK 32 KMK N2 N6 N 0 1 N N N 11.712 -11.193 14.813 -8.094 2.931 -0.849 N2 KMK 33 KMK N1 N7 N 0 1 Y N N 10.974 -13.277 14.165 -7.000 0.942 -0.382 N1 KMK 34 KMK C8A C24 C 0 1 Y N N 9.987 -14.210 14.004 -5.946 0.235 0.045 C8A KMK 35 KMK N8 N8 N 0 1 Y N N 10.297 -15.405 13.475 -5.953 -1.100 0.067 N8 KMK 36 KMK H1 H1 H 0 1 N N N 9.451 -17.262 12.901 -4.895 -2.828 0.514 H1 KMK 37 KMK H2 H2 H 0 1 N N N 14.763 -21.959 19.408 9.105 -0.478 2.285 H2 KMK 38 KMK H3 H3 H 0 1 N N N 13.420 -21.011 18.684 9.738 -1.741 1.202 H3 KMK 39 KMK H4 H4 H 0 1 N N N 15.088 -20.343 18.694 10.133 -0.031 0.902 H4 KMK 40 KMK H5 H5 H 0 1 N N N 11.874 -18.269 21.316 6.601 0.599 -1.518 H5 KMK 41 KMK H6 H6 H 0 1 N N N 11.714 -19.086 18.379 5.595 -1.151 -0.063 H6 KMK 42 KMK H7 H7 H 0 1 N N N 12.120 -17.438 18.967 5.001 0.117 1.036 H7 KMK 43 KMK H8 H8 H 0 1 N N N 10.009 -17.247 20.091 4.244 -0.251 -1.899 H8 KMK 44 KMK H9 H9 H 0 1 N N N 9.708 -17.758 18.395 3.192 -0.521 -0.486 H9 KMK 45 KMK H10 H10 H 0 1 N N N 11.462 -20.888 19.805 5.640 2.483 0.684 H10 KMK 46 KMK H11 H11 H 0 1 N N N 11.893 -20.804 21.546 6.700 2.938 -0.673 H11 KMK 47 KMK H12 H12 H 0 1 N N N 9.944 -19.275 21.927 4.275 3.489 -1.084 H12 KMK 48 KMK H13 H13 H 0 1 N N N 9.427 -20.867 21.275 4.950 2.364 -2.289 H13 KMK 49 KMK H14 H14 H 0 1 N N N 9.297 -19.344 16.994 0.506 1.888 1.360 H14 KMK 50 KMK H15 H15 H 0 1 N N N 8.447 -18.212 15.021 -1.237 0.200 1.740 H15 KMK 51 KMK H16 H16 H 0 1 N N N 5.649 -18.577 19.013 1.958 -0.376 -1.985 H16 KMK 52 KMK H17 H17 H 0 1 N N N 4.736 -17.575 16.968 0.212 -2.059 -1.596 H17 KMK 53 KMK H18 H18 H 0 1 N N N 3.985 -17.489 15.145 -2.733 -3.494 -0.619 H18 KMK 54 KMK H19 H19 H 0 1 N N N 4.334 -17.337 13.390 -1.335 -2.906 -1.552 H19 KMK 55 KMK H20 H20 H 0 1 N N N 4.949 -14.983 13.711 0.201 -3.966 0.081 H20 KMK 56 KMK H21 H21 H 0 1 N N N 3.273 -15.308 14.270 -1.197 -4.553 1.014 H21 KMK 57 KMK H22 H22 H 0 1 N N N 3.931 -15.259 16.578 -1.967 -5.848 -0.955 H22 KMK 58 KMK H23 H23 H 0 1 N N N 5.676 -15.328 16.159 -0.570 -5.261 -1.888 H23 KMK 59 KMK H24 H24 H 0 1 N N N 4.956 -13.192 16.655 -0.140 -7.384 -0.883 H24 KMK 60 KMK H25 H25 H 0 1 N N N 6.306 -16.643 12.683 -2.080 -1.274 2.229 H25 KMK 61 KMK H26 H26 H 0 1 N N N 7.422 -17.929 13.256 -2.873 -2.803 1.778 H26 KMK 62 KMK H27 H27 H 0 1 N N N 7.310 -11.286 15.759 -3.776 4.110 0.815 H27 KMK 63 KMK H28 H28 H 0 1 N N N 6.626 -12.252 14.634 -2.938 2.699 1.174 H28 KMK 64 KMK H29 H29 H 0 1 N N N 12.554 -11.599 14.458 -8.102 3.900 -0.874 H29 KMK 65 KMK H30 H30 H 0 1 N N N 11.493 -10.369 14.290 -8.873 2.432 -1.143 H30 KMK 66 # # 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 KMK C7 N8 DOUB Y N 1 KMK C7 C6 SING Y N 2 KMK N8 C8A SING Y N 3 KMK C9 C6 SING N N 4 KMK C9 N10 SING N N 5 KMK C6 N5 DOUB Y N 6 KMK C8A N1 DOUB Y N 7 KMK C8A C4A SING Y N 8 KMK N1 C2 SING Y N 9 KMK N5 C4A SING Y N 10 KMK CAP CBH SING N N 11 KMK CAP N10 SING N N 12 KMK C4A C4 DOUB Y N 13 KMK CBH CBI SING N N 14 KMK N10 CAS SING N N 15 KMK C2 N2 SING N N 16 KMK C2 N3 DOUB Y N 17 KMK C4 N3 SING Y N 18 KMK C4 N4 SING N N 19 KMK CAS CAO DOUB Y N 20 KMK CAS CAR SING Y N 21 KMK OBJ CBI SING N N 22 KMK CAO CAT SING Y N 23 KMK CAR CAQ DOUB Y N 24 KMK CAT CAU DOUB Y N 25 KMK CAQ CAU SING Y N 26 KMK CAU CBB SING N N 27 KMK CBA CAV SING N N 28 KMK CBA CAZ SING N N 29 KMK CBG OBE SING N N 30 KMK CAV NAW SING N N 31 KMK CBB OBC DOUB N N 32 KMK CBB NAW SING N N 33 KMK NAW CAX SING N N 34 KMK OBF CBD DOUB N N 35 KMK CBD CAZ SING N N 36 KMK CBD OBE SING N N 37 KMK CAZ CAY SING N N 38 KMK CAY CAX SING N N 39 KMK C7 H1 SING N N 40 KMK CBG H2 SING N N 41 KMK CBG H3 SING N N 42 KMK CBG H4 SING N N 43 KMK CAZ H5 SING N N 44 KMK CBA H6 SING N N 45 KMK CBA H7 SING N N 46 KMK CAV H8 SING N N 47 KMK CAV H9 SING N N 48 KMK CAY H10 SING N N 49 KMK CAY H11 SING N N 50 KMK CAX H12 SING N N 51 KMK CAX H13 SING N N 52 KMK CAT H14 SING N N 53 KMK CAO H15 SING N N 54 KMK CAQ H16 SING N N 55 KMK CAR H17 SING N N 56 KMK CAP H18 SING N N 57 KMK CAP H19 SING N N 58 KMK CBH H20 SING N N 59 KMK CBH H21 SING N N 60 KMK CBI H22 SING N N 61 KMK CBI H23 SING N N 62 KMK OBJ H24 SING N N 63 KMK C9 H25 SING N N 64 KMK C9 H26 SING N N 65 KMK N4 H27 SING N N 66 KMK N4 H28 SING N N 67 KMK N2 H29 SING N N 68 KMK N2 H30 SING N N 69 # # 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 KMK InChI InChI 1.03 "InChI=1S/C24H30N8O4/c1-36-23(35)16-7-10-31(11-8-16)22(34)15-3-5-18(6-4-15)32(9-2-12-33)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h3-6,13,16,33H,2,7-12,14H2,1H3,(H4,25,26,27,29,30)" KMK InChIKey InChI 1.03 NKRKEQBTIYLTPA-UHFFFAOYSA-N KMK SMILES_CANONICAL CACTVS 3.385 "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3" KMK SMILES CACTVS 3.385 "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3" KMK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N" KMK SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N" # _pdbx_chem_comp_identifier.comp_id KMK _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-(3-oxidanylpropyl)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 KMK "Create component" 2019-06-07 EBI KMK "Initial release" 2020-07-15 RCSB ##