data_LUK # _chem_comp.id LUK _chem_comp.name "[4-[(~{Z})-[(2~{R},5~{R})-5-(azanyloxymethyl)-3,6-bis(oxidanylidene)piperazin-2-yl]methoxyiminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N5 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-07 _chem_comp.pdbx_modified_date 2020-01-10 _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 433.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LUK _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 6SSG _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 LUK OAG O1 O 0 1 N N N -28.143 -33.299 23.263 -6.360 1.773 -1.152 OAG LUK 1 LUK PBC P1 P 0 1 N N N -27.314 -32.308 22.375 -5.124 1.836 -0.124 PBC LUK 2 LUK OAH O2 O 0 1 N N N -28.204 -31.045 22.070 -4.218 3.127 -0.452 OAH LUK 3 LUK OAE O3 O 0 1 N N N -26.781 -32.961 21.145 -5.638 1.934 1.261 OAE LUK 4 LUK OAT O4 O 0 1 N N N -26.049 -31.827 23.283 -4.233 0.504 -0.272 OAT LUK 5 LUK CAK C1 C 0 1 N N N -26.202 -31.292 24.598 -3.121 0.212 0.577 CAK LUK 6 LUK CAX C2 C 0 1 Y N N -25.093 -30.479 24.936 -2.510 -1.105 0.171 CAX LUK 7 LUK CAJ C3 C 0 1 Y N N -24.074 -30.984 25.750 -3.038 -1.825 -0.880 CAJ LUK 8 LUK NAO N1 N 0 1 Y N N -22.961 -30.188 26.088 -2.512 -2.979 -1.246 NAO LUK 9 LUK CAW C4 C 0 1 Y N N -22.852 -28.923 25.660 -1.467 -3.499 -0.633 CAW LUK 10 LUK CAA C5 C 0 1 N N N -21.723 -28.173 26.061 -0.913 -4.821 -1.099 CAA LUK 11 LUK CAY C6 C 0 1 Y N N -23.859 -28.412 24.836 -0.871 -2.844 0.433 CAY LUK 12 LUK OAF O5 O 0 1 N N N -23.712 -27.131 24.393 0.206 -3.384 1.061 OAF LUK 13 LUK CAZ C7 C 0 1 Y N N -24.994 -29.169 24.456 -1.396 -1.611 0.851 CAZ LUK 14 LUK CAI C8 C 0 1 N N N -26.033 -28.725 23.616 -0.798 -0.874 1.981 CAI LUK 15 LUK NAN N2 N 0 1 N N N -26.598 -27.513 23.666 0.460 -0.570 1.962 NAN LUK 16 LUK OAS O6 O 0 1 N N N -26.209 -26.595 24.637 1.239 -0.857 0.815 OAS LUK 17 LUK CAM C9 C 0 1 N N N -26.598 -25.260 24.270 2.627 -0.549 0.965 CAM LUK 18 LUK CBB C10 C 0 1 N N R -28.068 -25.140 23.789 3.346 -0.780 -0.366 CBB LUK 19 LUK CAV C11 C 0 1 N N N -28.420 -23.781 23.700 4.823 -0.630 -0.158 CAV LUK 20 LUK OAD O7 O 0 1 N N N -27.830 -23.048 22.903 5.438 -1.554 0.332 OAD LUK 21 LUK N N3 N 0 1 N N N -29.417 -23.201 24.512 5.491 0.480 -0.489 N LUK 22 LUK NAQ N4 N 0 1 N N N -28.980 -25.905 24.677 2.851 0.175 -1.348 NAQ LUK 23 LUK C C12 C 0 1 N N N -29.986 -25.332 25.467 3.520 1.283 -1.684 C LUK 24 LUK O O8 O 0 1 N N N -30.648 -26.090 26.173 3.035 2.027 -2.510 O LUK 25 LUK CA C13 C 0 1 N N R -30.224 -23.951 25.518 4.844 1.643 -1.081 CA LUK 26 LUK CB C14 C 0 1 N N N -30.013 -23.509 26.965 4.630 2.702 0.002 CB LUK 27 LUK OAR O9 O 0 1 N N N -28.673 -23.912 27.281 3.714 2.205 0.980 OAR LUK 28 LUK NAB N5 N 0 1 N N N -27.524 -23.087 27.144 3.349 3.184 2.005 NAB LUK 29 LUK H1 H1 H 0 1 N N N -28.159 -34.155 22.852 -6.941 2.545 -1.118 H1 LUK 30 LUK H2 H2 H 0 1 N N N -28.252 -30.910 21.131 -3.847 3.130 -1.345 H2 LUK 31 LUK H3 H3 H 0 1 N N N -27.120 -30.687 24.638 -2.376 1.002 0.484 H3 LUK 32 LUK H4 H4 H 0 1 N N N -26.277 -32.120 25.319 -3.460 0.152 1.611 H4 LUK 33 LUK H5 H5 H 0 1 N N N -24.141 -31.995 26.124 -3.894 -1.439 -1.413 H5 LUK 34 LUK H6 H6 H 0 1 N N N -21.078 -28.794 26.701 -0.191 -4.651 -1.898 H6 LUK 35 LUK H7 H7 H 0 1 N N N -21.160 -27.855 25.171 -0.422 -5.323 -0.266 H7 LUK 36 LUK H8 H8 H 0 1 N N N -22.053 -27.287 26.623 -1.726 -5.445 -1.471 H8 LUK 37 LUK H9 H9 H 0 1 N N N -22.904 -26.767 24.736 1.051 -3.182 0.636 H9 LUK 38 LUK H10 H10 H 0 1 N N N -26.403 -29.417 22.873 -1.410 -0.588 2.824 H10 LUK 39 LUK H11 H11 H 0 1 N N N -25.939 -24.919 23.458 2.738 0.493 1.262 H11 LUK 40 LUK H12 H12 H 0 1 N N N -26.467 -24.608 25.146 3.062 -1.194 1.729 H12 LUK 41 LUK H13 H13 H 0 1 N N N -28.118 -25.588 22.786 3.137 -1.791 -0.714 H13 LUK 42 LUK H14 H14 H 0 1 N N N -29.595 -22.223 24.406 6.447 0.512 -0.329 H14 LUK 43 LUK H15 H15 H 0 1 N N N -28.869 -26.898 24.714 1.999 -0.000 -1.777 H15 LUK 44 LUK H16 H16 H 0 1 N N N -31.284 -23.773 25.283 5.490 2.054 -1.858 H16 LUK 45 LUK H17 H17 H 0 1 N N N -30.121 -22.418 27.056 5.583 2.931 0.480 H17 LUK 46 LUK H18 H18 H 0 1 N N N -30.734 -24.006 27.631 4.224 3.607 -0.450 H18 LUK 47 LUK H19 H19 H 0 1 N N N -26.712 -23.596 27.428 2.749 2.770 2.702 H19 LUK 48 LUK H20 H20 H 0 1 N N N -27.426 -22.809 26.189 4.171 3.587 2.429 H20 LUK 49 # # 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 LUK OAE PBC DOUB N N 1 LUK OAH PBC SING N N 2 LUK PBC OAG SING N N 3 LUK PBC OAT SING N N 4 LUK OAD CAV DOUB N N 5 LUK OAT CAK SING N N 6 LUK CAI NAN DOUB N Z 7 LUK CAI CAZ SING N N 8 LUK NAN OAS SING N N 9 LUK CAV CBB SING N N 10 LUK CAV N SING N N 11 LUK CBB CAM SING N N 12 LUK CBB NAQ SING N N 13 LUK CAM OAS SING N N 14 LUK OAF CAY SING N N 15 LUK CAZ CAY DOUB Y N 16 LUK CAZ CAX SING Y N 17 LUK N CA SING N N 18 LUK CAK CAX SING N N 19 LUK NAQ C SING N N 20 LUK CAY CAW SING Y N 21 LUK CAX CAJ DOUB Y N 22 LUK C CA SING N N 23 LUK C O DOUB N N 24 LUK CA CB SING N N 25 LUK CAW CAA SING N N 26 LUK CAW NAO DOUB Y N 27 LUK CAJ NAO SING Y N 28 LUK CB OAR SING N N 29 LUK NAB OAR SING N N 30 LUK OAG H1 SING N N 31 LUK OAH H2 SING N N 32 LUK CAK H3 SING N N 33 LUK CAK H4 SING N N 34 LUK CAJ H5 SING N N 35 LUK CAA H6 SING N N 36 LUK CAA H7 SING N N 37 LUK CAA H8 SING N N 38 LUK OAF H9 SING N N 39 LUK CAI H10 SING N N 40 LUK CAM H11 SING N N 41 LUK CAM H12 SING N N 42 LUK CBB H13 SING N N 43 LUK N H14 SING N N 44 LUK NAQ H15 SING N N 45 LUK CA H16 SING N N 46 LUK CB H17 SING N N 47 LUK CB H18 SING N N 48 LUK NAB H19 SING N N 49 LUK NAB H20 SING N N 50 # # 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 LUK InChI InChI 1.03 "InChI=1S/C14H20N5O9P/c1-7-12(20)9(8(2-16-7)4-28-29(23,24)25)3-17-27-6-11-14(22)18-10(5-26-15)13(21)19-11/h2-3,10-11,20H,4-6,15H2,1H3,(H,18,22)(H,19,21)(H2,23,24,25)/b17-3-/t10-,11-/m1/s1" LUK InChIKey InChI 1.03 HNXGFDLEQUEUAT-IZYPQUFVSA-N LUK SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(\C=N/OC[C@H]2NC(=O)[C@@H](CON)NC2=O)c1O" LUK SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=NOC[CH]2NC(=O)[CH](CON)NC2=O)c1O" LUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N\OC[C@@H]2C(=O)N[C@@H](C(=O)N2)CON)O" LUK SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCC2C(=O)NC(C(=O)N2)CON)O" # _pdbx_chem_comp_identifier.comp_id LUK _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 "[4-[(~{Z})-[(2~{R},5~{R})-5-(azanyloxymethyl)-3,6-bis(oxidanylidene)piperazin-2-yl]methoxyiminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LUK "Create component" 2019-09-07 EBI LUK "Initial release" 2020-01-15 RCSB ##