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 
# 
