data_LUH # _chem_comp.id LUH _chem_comp.name "[4-[(~{Z})-[(2~{S},5~{S})-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 2019-09-06 _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 LUH _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 6SSF _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 LUH OAG O1 O 0 1 N N N -28.023 -33.294 23.233 -7.205 0.458 -0.994 OAG LUH 1 LUH PBC P1 P 0 1 N N N -27.209 -32.296 22.327 -5.983 1.047 -0.127 PBC LUH 2 LUH OAH O2 O 0 1 N N N -28.131 -31.044 22.001 -5.557 2.486 -0.710 OAH LUH 3 LUH OAE O3 O 0 1 N N N -26.665 -32.957 21.096 -6.404 1.191 1.284 OAE LUH 4 LUH OAT O4 O 0 1 N N N -25.957 -31.795 23.226 -4.729 0.041 -0.214 OAT LUH 5 LUH CAK C1 C 0 1 N N N -26.120 -31.266 24.539 -3.526 0.231 0.533 CAK LUH 6 LUH CAX C2 C 0 1 Y N N -25.009 -30.472 24.889 -2.561 -0.884 0.222 CAX LUH 7 LUH CAJ C3 C 0 1 Y N N -24.017 -30.988 25.723 -2.905 -1.880 -0.667 CAJ LUH 8 LUH NAO N1 N 0 1 Y N N -22.901 -30.206 26.083 -2.069 -2.862 -0.947 NAO LUH 9 LUH CAW C4 C 0 1 Y N N -22.766 -28.947 25.647 -0.874 -2.942 -0.399 CAW LUH 10 LUH CAA C5 C 0 1 N N N -21.631 -28.221 26.059 0.036 -4.088 -0.761 CAA LUH 11 LUH CAY C6 C 0 1 Y N N -23.752 -28.430 24.799 -0.441 -1.985 0.506 CAY LUH 12 LUH OAF O5 O 0 1 N N N -23.607 -27.167 24.342 0.792 -2.072 1.067 OAF LUH 13 LUH CAZ C7 C 0 1 Y N N -24.891 -29.165 24.414 -1.299 -0.920 0.828 CAZ LUH 14 LUH CAI C8 C 0 1 N N N -25.909 -28.733 23.548 -0.886 0.124 1.786 CAI LUH 15 LUH NAN N2 N 0 1 N N N -26.683 -27.645 23.676 0.204 0.791 1.585 NAN LUH 16 LUH OAS O6 O 0 1 N N N -26.547 -26.753 24.639 0.931 0.614 0.383 OAS LUH 17 LUH CAM C9 C 0 1 N N N -27.546 -25.741 24.364 2.161 1.339 0.336 CAM LUH 18 LUH CBB C10 C 0 1 N N S -26.816 -24.484 23.902 2.789 1.190 -1.052 CBB LUH 19 LUH CAV C11 C 0 1 N N N -27.722 -23.415 23.782 3.976 2.099 -1.154 CAV LUH 20 LUH OAD O7 O 0 1 N N N -28.571 -23.405 22.891 3.789 3.278 -1.368 OAD LUH 21 LUH N N3 N 0 1 N N N -27.696 -22.324 24.658 5.233 1.664 -1.019 N LUH 22 LUH NAQ N4 N 0 1 N N N -25.752 -24.259 24.896 3.168 -0.202 -1.256 NAQ LUH 23 LUH C C12 C 0 1 N N N -25.753 -23.200 25.811 4.426 -0.637 -1.126 C LUH 24 LUH O O8 O 0 1 N N N -24.836 -23.141 26.633 4.656 -1.812 -1.313 O LUH 25 LUH CA C13 C 0 1 N N S -26.750 -22.223 25.800 5.562 0.269 -0.759 CA LUH 26 LUH CB C14 C 0 1 N N N -27.511 -22.308 27.097 5.879 0.098 0.728 CB LUH 27 LUH OAR O9 O 0 1 N N N -28.353 -23.464 26.988 4.703 0.356 1.498 OAR LUH 28 LUH NAB N5 N 0 1 N N N -29.746 -23.363 26.831 4.922 0.333 2.944 NAB LUH 29 LUH H1 H1 H 0 1 N N N -28.026 -34.155 22.832 -7.996 1.014 -0.987 H1 LUH 30 LUH H2 H2 H 0 1 N N N -28.182 -30.924 21.060 -5.269 2.467 -1.633 H2 LUH 31 LUH H3 H3 H 0 1 N N N -27.031 -30.650 24.571 -3.077 1.186 0.261 H3 LUH 32 LUH H4 H4 H 0 1 N N N -26.213 -32.096 25.255 -3.755 0.227 1.599 H4 LUH 33 LUH H5 H5 H 0 1 N N N -24.105 -31.997 26.097 -3.875 -1.857 -1.141 H5 LUH 34 LUH H6 H6 H 0 1 N N N -21.008 -28.852 26.711 0.588 -3.841 -1.668 H6 LUH 35 LUH H7 H7 H 0 1 N N N -21.049 -27.919 25.176 0.737 -4.267 0.054 H7 LUH 36 LUH H8 H8 H 0 1 N N N -21.950 -27.325 26.612 -0.560 -4.985 -0.932 H8 LUH 37 LUH H9 H9 H 0 1 N N N -22.800 -26.798 24.681 1.483 -1.612 0.572 H9 LUH 38 LUH H10 H10 H 0 1 N N N -26.089 -29.348 22.679 -1.494 0.332 2.654 H10 LUH 39 LUH H11 H11 H 0 1 N N N -28.123 -25.526 25.276 1.970 2.393 0.536 H11 LUH 40 LUH H12 H12 H 0 1 N N N -28.227 -26.091 23.574 2.845 0.944 1.088 H12 LUH 41 LUH H13 H13 H 0 1 N N N -26.354 -24.693 22.926 2.056 1.474 -1.807 H13 LUH 42 LUH H14 H14 H 0 1 N N N -28.344 -21.577 24.509 5.956 2.305 -1.099 H14 LUH 43 LUH H15 H15 H 0 1 N N N -24.985 -24.900 24.918 2.479 -0.840 -1.497 H15 LUH 44 LUH H16 H16 H 0 1 N N N -26.277 -21.231 25.758 6.440 -0.005 -1.344 H16 LUH 45 LUH H17 H17 H 0 1 N N N -26.815 -22.421 27.941 6.218 -0.921 0.913 H17 LUH 46 LUH H18 H18 H 0 1 N N N -28.120 -21.404 27.242 6.663 0.799 1.015 H18 LUH 47 LUH H19 H19 H 0 1 N N N -30.143 -24.279 26.775 4.052 0.444 3.444 H19 LUH 48 LUH H20 H20 H 0 1 N N N -30.135 -22.878 27.614 5.394 -0.514 3.225 H20 LUH 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 LUH OAE PBC DOUB N N 1 LUH OAH PBC SING N N 2 LUH PBC OAT SING N N 3 LUH PBC OAG SING N N 4 LUH OAD CAV DOUB N N 5 LUH OAT CAK SING N N 6 LUH CAI NAN DOUB N Z 7 LUH CAI CAZ SING N N 8 LUH NAN OAS SING N N 9 LUH CAV CBB SING N N 10 LUH CAV N SING N N 11 LUH CBB CAM SING N N 12 LUH CBB NAQ SING N N 13 LUH OAF CAY SING N N 14 LUH CAM OAS SING N N 15 LUH CAZ CAY DOUB Y N 16 LUH CAZ CAX SING Y N 17 LUH CAK CAX SING N N 18 LUH N CA SING N N 19 LUH CAY CAW SING Y N 20 LUH CAX CAJ DOUB Y N 21 LUH NAQ C SING N N 22 LUH CAW CAA SING N N 23 LUH CAW NAO DOUB Y N 24 LUH CAJ NAO SING Y N 25 LUH CA C SING N N 26 LUH CA CB SING N N 27 LUH C O DOUB N N 28 LUH NAB OAR SING N N 29 LUH OAR CB SING N N 30 LUH OAG H1 SING N N 31 LUH OAH H2 SING N N 32 LUH CAK H3 SING N N 33 LUH CAK H4 SING N N 34 LUH CAJ H5 SING N N 35 LUH CAA H6 SING N N 36 LUH CAA H7 SING N N 37 LUH CAA H8 SING N N 38 LUH OAF H9 SING N N 39 LUH CAI H10 SING N N 40 LUH CAM H11 SING N N 41 LUH CAM H12 SING N N 42 LUH CBB H13 SING N N 43 LUH N H14 SING N N 44 LUH NAQ H15 SING N N 45 LUH CA H16 SING N N 46 LUH CB H17 SING N N 47 LUH CB H18 SING N N 48 LUH NAB H19 SING N N 49 LUH 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 LUH 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-/m0/s1" LUH InChIKey InChI 1.03 HNXGFDLEQUEUAT-GAIAKETDSA-N LUH 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" LUH SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=NOC[CH]2NC(=O)[CH](CON)NC2=O)c1O" LUH 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" LUH 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 LUH _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~{S},5~{S})-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 LUH "Create component" 2019-09-06 EBI LUH "Initial release" 2020-01-15 RCSB ##