data_0KE # _chem_comp.id 0KE _chem_comp.name "(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-16 _chem_comp.pdbx_modified_date 2012-11-02 _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 437.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0KE _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 4GE4 _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 0KE C14 C14 C 0 1 Y N N 22.926 27.759 -18.676 -4.508 -0.089 1.958 C14 0KE 1 0KE C13 C13 C 0 1 Y N N 22.387 28.109 -17.453 -5.793 -0.446 1.675 C13 0KE 2 0KE C15 C15 C 0 1 Y N N 23.023 30.375 -17.809 -5.329 -0.381 -0.691 C15 0KE 3 0KE C21 C21 C 0 1 Y N N 27.754 26.089 -25.709 4.427 1.112 0.543 C21 0KE 4 0KE C1 C1 C 0 1 Y N N 23.493 28.718 -19.490 -3.598 0.132 0.915 C1 0KE 5 0KE C22 C22 C 0 1 Y N N 26.804 26.266 -24.723 3.190 0.723 0.066 C22 0KE 6 0KE C17 C17 C 0 1 Y N N 26.351 27.549 -24.446 2.236 1.690 -0.209 C17 0KE 7 0KE C16 C16 C 0 1 Y N N 23.542 30.018 -19.039 -4.014 -0.017 -0.421 C16 0KE 8 0KE C12 C12 C 0 1 Y N N 22.435 29.416 -17.019 -6.209 -0.600 0.354 C12 0KE 9 0KE C18 C18 C 0 1 Y N N 26.903 28.591 -25.180 2.566 3.023 0.007 C18 0KE 10 0KE C19 C19 C 0 1 Y N N 27.860 28.321 -26.140 3.829 3.336 0.488 C19 0KE 11 0KE C2 C2 C 0 1 N N N 24.053 28.384 -20.791 -2.216 0.515 1.201 C2 0KE 12 0KE C3 C3 C 0 1 N N N 24.628 29.305 -21.588 -1.365 0.719 0.158 C3 0KE 13 0KE C4 C4 C 0 1 N N N 24.690 30.718 -21.106 -1.849 0.551 -1.211 C4 0KE 14 0KE C24 C24 C 0 1 N N N 28.445 29.446 -26.924 4.201 4.777 0.727 C24 0KE 15 0KE C10 C10 C 0 1 N N N 21.407 28.811 -14.995 -8.355 -1.156 1.210 C10 0KE 16 0KE C11 C11 C 0 1 N N N 25.313 27.746 -23.377 0.876 1.306 -0.732 C11 0KE 17 0KE C25 C25 C 0 1 N N N 26.310 25.066 -23.979 2.881 -0.736 -0.152 C25 0KE 18 0KE N20 N20 N 0 1 Y N N 28.294 27.082 -26.425 4.706 2.385 0.743 N20 0KE 19 0KE N5 N5 N 0 1 N N N 24.127 30.970 -19.872 -3.124 0.198 -1.453 N5 0KE 20 0KE N8 N8 N 0 1 N N N 25.199 29.087 -22.833 -0.036 1.087 0.395 N8 0KE 21 0KE O29 O29 O 0 1 N N N 22.920 23.780 -23.353 5.430 -3.686 0.699 O29 0KE 22 0KE O30 O30 O 0 1 N N N 25.148 22.592 -23.229 3.918 -3.565 -1.448 O30 0KE 23 0KE O7 O7 O 0 1 N N N 25.226 31.578 -21.795 -1.088 0.734 -2.145 O7 0KE 24 0KE O28 O28 O 0 1 N N N 24.097 23.058 -25.491 2.911 -3.693 0.863 O28 0KE 25 0KE O23 O23 O 0 1 N N N 26.510 29.907 -24.988 1.663 4.007 -0.250 O23 0KE 26 0KE O6 O6 O 0 1 N N N 24.217 32.297 -19.372 -3.560 0.044 -2.792 O6 0KE 27 0KE O9 O9 O 0 1 N N N 21.904 29.864 -15.808 -7.493 -0.957 0.089 O9 0KE 28 0KE O26 O26 O 0 1 N N N 24.899 24.950 -24.153 4.020 -1.523 0.204 O26 0KE 29 0KE P27 P27 P 0 1 N N N 24.224 23.467 -24.049 4.045 -3.129 0.096 P27 0KE 30 0KE H1 H1 H 0 1 N N N 22.903 26.728 -18.997 -4.192 0.029 2.984 H1 0KE 31 0KE H2 H2 H 0 1 N N N 21.925 27.354 -16.834 -6.494 -0.612 2.480 H2 0KE 32 0KE H3 H3 H 0 1 N N N 23.079 31.399 -17.471 -5.659 -0.502 -1.712 H3 0KE 33 0KE H4 H4 H 0 1 N N N 28.083 25.082 -25.916 5.174 0.362 0.760 H4 0KE 34 0KE H5 H5 H 0 1 N N N 24.006 27.360 -21.130 -1.877 0.634 2.219 H5 0KE 35 0KE H6 H6 H 0 1 N N N 29.175 29.050 -27.645 3.941 5.054 1.749 H6 0KE 36 0KE H7 H7 H 0 1 N N N 27.644 29.972 -27.464 5.273 4.905 0.578 H7 0KE 37 0KE H8 H8 H 0 1 N N N 28.947 30.147 -26.241 3.658 5.413 0.029 H8 0KE 38 0KE H9 H9 H 0 1 N N N 21.004 29.228 -14.060 -9.349 -1.437 0.860 H9 0KE 39 0KE H10 H10 H 0 1 N N N 20.609 28.278 -15.533 -7.955 -1.951 1.840 H10 0KE 40 0KE H11 H11 H 0 1 N N N 22.223 28.111 -14.763 -8.421 -0.234 1.787 H11 0KE 41 0KE H12 H12 H 0 1 N N N 24.336 27.473 -23.803 0.489 2.106 -1.362 H12 0KE 42 0KE H13 H13 H 0 1 N N N 25.554 27.066 -22.546 0.956 0.389 -1.317 H13 0KE 43 0KE H14 H14 H 0 1 N N N 26.804 24.163 -24.369 2.032 -1.025 0.468 H14 0KE 44 0KE H15 H15 H 0 1 N N N 26.540 25.177 -22.909 2.638 -0.903 -1.201 H15 0KE 45 0KE H16 H16 H 0 1 N N N 26.127 29.456 -22.789 0.282 1.197 1.304 H16 0KE 46 0KE H17 H17 H 0 1 N N N 22.200 23.664 -23.962 5.514 -4.648 0.667 H17 0KE 47 0KE H18 H18 H 0 1 N N N 25.507 21.906 -23.780 4.629 -3.230 -2.011 H18 0KE 48 0KE H19 H19 H 0 1 N N N 25.852 29.945 -24.304 1.102 4.232 0.504 H19 0KE 49 0KE H20 H20 H 0 1 N N N 24.667 32.845 -20.005 -2.874 0.214 -3.451 H20 0KE 50 # 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 0KE C24 C19 SING N N 1 0KE N20 C19 DOUB Y N 2 0KE N20 C21 SING Y N 3 0KE C19 C18 SING Y N 4 0KE C21 C22 DOUB Y N 5 0KE O28 P27 DOUB N N 6 0KE C18 O23 SING N N 7 0KE C18 C17 DOUB Y N 8 0KE C22 C17 SING Y N 9 0KE C22 C25 SING N N 10 0KE C17 C11 SING N N 11 0KE O26 P27 SING N N 12 0KE O26 C25 SING N N 13 0KE P27 O29 SING N N 14 0KE P27 O30 SING N N 15 0KE C11 N8 SING N N 16 0KE N8 C3 SING N N 17 0KE O7 C4 DOUB N N 18 0KE C3 C4 SING N N 19 0KE C3 C2 DOUB N N 20 0KE C4 N5 SING N N 21 0KE C2 C1 SING N N 22 0KE N5 O6 SING N N 23 0KE N5 C16 SING N N 24 0KE C1 C16 DOUB Y N 25 0KE C1 C14 SING Y N 26 0KE C16 C15 SING Y N 27 0KE C14 C13 DOUB Y N 28 0KE C15 C12 DOUB Y N 29 0KE C13 C12 SING Y N 30 0KE C12 O9 SING N N 31 0KE O9 C10 SING N N 32 0KE C14 H1 SING N N 33 0KE C13 H2 SING N N 34 0KE C15 H3 SING N N 35 0KE C21 H4 SING N N 36 0KE C2 H5 SING N N 37 0KE C24 H6 SING N N 38 0KE C24 H7 SING N N 39 0KE C24 H8 SING N N 40 0KE C10 H9 SING N N 41 0KE C10 H10 SING N N 42 0KE C10 H11 SING N N 43 0KE C11 H12 SING N N 44 0KE C11 H13 SING N N 45 0KE C25 H14 SING N N 46 0KE C25 H15 SING N N 47 0KE N8 H16 SING N N 48 0KE O29 H17 SING N N 49 0KE O30 H18 SING N N 50 0KE O23 H19 SING N N 51 0KE O6 H20 SING N N 52 # 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 0KE SMILES ACDLabs 12.01 "O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cc(OC)cc2)N(O)C3=O)C" 0KE InChI InChI 1.03 "InChI=1S/C18H20N3O8P/c1-10-17(22)14(12(7-19-10)9-29-30(25,26)27)8-20-15-5-11-3-4-13(28-2)6-16(11)21(24)18(15)23/h3-7,20,22,24H,8-9H2,1-2H3,(H2,25,26,27)" 0KE InChIKey InChI 1.03 QSKPSFPICSGYQC-UHFFFAOYSA-N 0KE SMILES_CANONICAL CACTVS 3.370 "COc1ccc2C=C(NCc3c(O)c(C)ncc3CO[P](O)(O)=O)C(=O)N(O)c2c1" 0KE SMILES CACTVS 3.370 "COc1ccc2C=C(NCc3c(O)c(C)ncc3CO[P](O)(O)=O)C(=O)N(O)c2c1" 0KE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)O)OC)O" 0KE SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)O)OC)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 0KE "SYSTEMATIC NAME" ACDLabs 12.01 "(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate" 0KE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[[(7-methoxy-1-oxidanyl-2-oxidanylidene-quinolin-3-yl)amino]methyl]-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 0KE "Create component" 2012-08-16 RCSB 0KE "Initial release" 2012-11-02 RCSB #