data_0L0 # _chem_comp.id 0L0 _chem_comp.name "(4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 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 527.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0L0 _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 4GE9 _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 0L0 N44 N44 N 0 1 N N N 15.861 -11.500 -52.057 1.463 1.721 1.776 N44 0L0 1 0L0 C33 C33 C 0 1 N N N 12.973 -7.456 -52.008 -2.524 1.589 0.424 C33 0L0 2 0L0 C7 C7 C 0 1 N N N 9.168 -7.629 -48.584 -6.220 3.584 -2.332 C7 0L0 3 0L0 C6 C6 C 0 1 Y N N 12.427 -5.574 -50.426 -4.531 0.267 -0.322 C6 0L0 4 0L0 C13 C13 C 0 1 Y N N 20.922 -8.275 -51.791 5.593 -1.911 -2.290 C13 0L0 5 0L0 C8 C8 C 0 1 N N N 13.584 -4.756 -50.964 -3.970 -0.947 0.372 C8 0L0 6 0L0 C16 C16 C 0 1 Y N N 23.204 -6.896 -52.606 7.482 -2.632 -0.404 C16 0L0 7 0L0 C19 C19 C 0 1 N N N 20.420 -12.684 -54.159 6.331 1.599 2.403 C19 0L0 8 0L0 C26 C26 C 0 1 Y N N 16.929 -10.790 -52.600 2.522 1.426 0.941 C26 0L0 9 0L0 C1 C1 C 0 1 Y N N 12.135 -6.859 -50.902 -3.841 1.469 -0.299 C1 0L0 10 0L0 C2 C2 C 0 1 Y N N 11.058 -7.580 -50.312 -4.394 2.561 -0.959 C2 0L0 11 0L0 C3 C3 C 0 1 Y N N 10.332 -6.954 -49.267 -5.608 2.410 -1.612 C3 0L0 12 0L0 N4 N4 N 0 1 Y N N 10.660 -5.745 -48.857 -6.233 1.249 -1.610 N4 0L0 13 0L0 C5 C5 C 0 1 Y N N 11.651 -5.046 -49.399 -5.736 0.194 -0.995 C5 0L0 14 0L0 O9 O9 O 0 1 N N N 13.820 -11.543 -51.256 -0.719 1.936 2.096 O9 0L0 15 0L0 N10 N10 N 0 1 N N N 13.238 -8.875 -51.744 -1.431 1.268 -0.497 N10 0L0 16 0L0 C11 C11 C 0 1 N N N 20.212 -8.525 -54.222 5.801 0.504 -1.666 C11 0L0 17 0L0 C12 C12 C 0 1 Y N N 21.175 -8.053 -53.155 6.183 -0.944 -1.497 C12 0L0 18 0L0 C14 C14 C 0 1 Y N N 21.838 -7.832 -50.837 5.944 -3.240 -2.135 C14 0L0 19 0L0 C15 C15 C 0 1 Y N N 22.997 -7.143 -51.253 6.889 -3.600 -1.193 C15 0L0 20 0L0 C17 C17 C 0 1 Y N N 22.325 -7.373 -53.564 7.123 -1.306 -0.550 C17 0L0 21 0L0 O18 O18 O 0 1 N N N 20.383 -11.338 -53.652 6.154 1.230 1.034 O18 0L0 22 0L0 C22 C22 C 0 1 Y N N 19.182 -10.718 -53.456 4.879 1.179 0.568 C22 0L0 23 0L0 C23 C23 C 0 1 Y N N 19.050 -9.335 -53.689 4.642 0.826 -0.758 C23 0L0 24 0L0 C24 C24 C 0 1 Y N N 17.865 -8.692 -53.447 3.367 0.770 -1.242 C24 0L0 25 0L0 C25 C25 C 0 1 Y N N 18.126 -11.432 -52.887 3.827 1.478 1.416 C25 0L0 26 0L0 C27 C27 C 0 1 Y N N 16.787 -9.395 -52.894 2.288 1.068 -0.400 C27 0L0 27 0L0 C28 C28 C 0 1 N N N 15.507 -8.715 -52.615 0.915 1.013 -0.902 C28 0L0 28 0L0 C29 C29 C 0 1 N N N 14.485 -9.455 -52.049 -0.105 1.311 -0.051 C29 0L0 29 0L0 C30 C30 C 0 1 N N N 14.695 -10.885 -51.763 0.194 1.675 1.333 C30 0L0 30 0L0 O31 O31 O 0 1 N N N 15.999 -12.873 -51.750 1.717 2.072 3.124 O31 0L0 31 0L0 O45 O45 O 0 1 N N N 10.762 -8.865 -50.729 -3.754 3.760 -0.963 O45 0L0 32 0L0 P46 P46 P 0 1 N N N 13.996 -3.197 -53.107 -4.578 -3.513 0.807 P46 0L0 33 0L0 O47 O47 O 0 1 N N N 13.311 -4.416 -52.328 -4.861 -2.050 0.196 O47 0L0 34 0L0 O48 O48 O 0 1 N N N 14.696 -3.781 -54.361 -4.356 -3.403 2.266 O48 0L0 35 0L0 O49 O49 O 0 1 N N N 12.914 -2.140 -53.481 -5.845 -4.466 0.527 O49 0L0 36 0L0 O50 O50 O 0 1 N N N 15.083 -2.516 -52.231 -3.269 -4.141 0.111 O50 0L0 37 0L0 H1 H1 H 0 1 N N N 13.929 -6.915 -52.070 -2.403 2.608 0.790 H1 0L0 38 0L0 H2 H2 H 0 1 N N N 12.434 -7.360 -52.962 -2.507 0.896 1.265 H2 0L0 39 0L0 H3 H3 H 0 1 N N N 8.760 -6.962 -47.810 -5.872 3.600 -3.364 H3 0L0 40 0L0 H4 H4 H 0 1 N N N 8.387 -7.852 -49.326 -7.306 3.495 -2.316 H4 0L0 41 0L0 H5 H5 H 0 1 N N N 9.509 -8.565 -48.118 -5.925 4.509 -1.835 H5 0L0 42 0L0 H6 H6 H 0 1 N N N 20.022 -8.786 -51.483 4.856 -1.630 -3.026 H6 0L0 43 0L0 H7 H7 H 0 1 N N N 14.511 -5.345 -50.908 -2.998 -1.194 -0.055 H7 0L0 44 0L0 H8 H8 H 0 1 N N N 13.696 -3.838 -50.369 -3.857 -0.737 1.436 H8 0L0 45 0L0 H9 H9 H 0 1 N N N 24.065 -6.322 -52.915 8.220 -2.914 0.333 H9 0L0 46 0L0 H10 H10 H 0 1 N N N 21.466 -13.013 -54.250 5.919 2.595 2.568 H10 0L0 47 0L0 H11 H11 H 0 1 N N N 19.885 -13.351 -53.467 5.815 0.882 3.042 H11 0L0 48 0L0 H12 H12 H 0 1 N N N 19.938 -12.717 -55.147 7.394 1.601 2.645 H12 0L0 49 0L0 H13 H13 H 0 1 N N N 11.858 -4.050 -49.036 -6.276 -0.741 -1.020 H13 0L0 50 0L0 H14 H14 H 0 1 N N N 12.552 -9.391 -52.257 -1.626 1.025 -1.416 H14 0L0 51 0L0 H15 H15 H 0 1 N N N 20.768 -9.148 -54.938 6.651 1.136 -1.408 H15 0L0 52 0L0 H16 H16 H 0 1 N N N 19.809 -7.642 -54.739 5.513 0.685 -2.701 H16 0L0 53 0L0 H17 H17 H 0 1 N N N 21.661 -8.015 -49.787 5.480 -3.996 -2.751 H17 0L0 54 0L0 H18 H18 H 0 1 N N N 23.720 -6.809 -50.524 7.169 -4.637 -1.079 H18 0L0 55 0L0 H19 H19 H 0 1 N N N 22.526 -7.221 -54.614 7.584 -0.550 0.069 H19 0L0 56 0L0 H20 H20 H 0 1 N N N 17.762 -7.643 -53.683 3.191 0.497 -2.272 H20 0L0 57 0L0 H21 H21 H 0 1 N N N 18.240 -12.484 -52.670 4.019 1.751 2.443 H21 0L0 58 0L0 H22 H22 H 0 1 N N N 15.372 -7.669 -52.846 0.714 0.741 -1.928 H22 0L0 59 0L0 H23 H23 H 0 1 N N N 15.196 -13.192 -51.355 0.920 2.259 3.638 H23 0L0 60 0L0 H24 H24 H 0 1 N N N 10.021 -9.196 -50.235 -3.143 3.877 -1.703 H24 0L0 61 0L0 H25 H25 H 0 1 N N N 12.878 -2.043 -54.425 -5.743 -5.365 0.869 H25 0L0 62 0L0 H26 H26 H 0 1 N N N 15.930 -2.605 -52.651 -3.344 -4.242 -0.848 H26 0L0 63 # 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 0L0 O48 P46 DOUB N N 1 0L0 C11 C23 SING N N 2 0L0 C11 C12 SING N N 3 0L0 C19 O18 SING N N 4 0L0 C23 C22 DOUB Y N 5 0L0 C23 C24 SING Y N 6 0L0 O18 C22 SING N N 7 0L0 C17 C12 DOUB Y N 8 0L0 C17 C16 SING Y N 9 0L0 O49 P46 SING N N 10 0L0 C22 C25 SING Y N 11 0L0 C24 C27 DOUB Y N 12 0L0 C12 C13 SING Y N 13 0L0 P46 O47 SING N N 14 0L0 P46 O50 SING N N 15 0L0 C27 C28 SING N N 16 0L0 C27 C26 SING Y N 17 0L0 C25 C26 DOUB Y N 18 0L0 C28 C29 DOUB N N 19 0L0 C16 C15 DOUB Y N 20 0L0 C26 N44 SING N N 21 0L0 O47 C8 SING N N 22 0L0 N44 C30 SING N N 23 0L0 N44 O31 SING N N 24 0L0 C29 C30 SING N N 25 0L0 C29 N10 SING N N 26 0L0 C33 N10 SING N N 27 0L0 C33 C1 SING N N 28 0L0 C13 C14 DOUB Y N 29 0L0 C30 O9 DOUB N N 30 0L0 C15 C14 SING Y N 31 0L0 C8 C6 SING N N 32 0L0 C1 C6 DOUB Y N 33 0L0 C1 C2 SING Y N 34 0L0 O45 C2 SING N N 35 0L0 C6 C5 SING Y N 36 0L0 C2 C3 DOUB Y N 37 0L0 C5 N4 DOUB Y N 38 0L0 C3 N4 SING Y N 39 0L0 C3 C7 SING N N 40 0L0 C33 H1 SING N N 41 0L0 C33 H2 SING N N 42 0L0 C7 H3 SING N N 43 0L0 C7 H4 SING N N 44 0L0 C7 H5 SING N N 45 0L0 C13 H6 SING N N 46 0L0 C8 H7 SING N N 47 0L0 C8 H8 SING N N 48 0L0 C16 H9 SING N N 49 0L0 C19 H10 SING N N 50 0L0 C19 H11 SING N N 51 0L0 C19 H12 SING N N 52 0L0 C5 H13 SING N N 53 0L0 N10 H14 SING N N 54 0L0 C11 H15 SING N N 55 0L0 C11 H16 SING N N 56 0L0 C14 H17 SING N N 57 0L0 C15 H18 SING N N 58 0L0 C17 H19 SING N N 59 0L0 C24 H20 SING N N 60 0L0 C25 H21 SING N N 61 0L0 C28 H22 SING N N 62 0L0 O31 H23 SING N N 63 0L0 O45 H24 SING N N 64 0L0 O49 H25 SING N N 65 0L0 O50 H26 SING N N 66 # 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 0L0 SMILES ACDLabs 12.01 "O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc2c(cc(OC)c(c2)Cc3ccccc3)N(O)C4=O)C" 0L0 InChI InChI 1.03 "InChI=1S/C25H26N3O8P/c1-15-24(29)20(19(12-26-15)14-36-37(32,33)34)13-27-21-10-17-9-18(8-16-6-4-3-5-7-16)23(35-2)11-22(17)28(31)25(21)30/h3-7,9-12,27,29,31H,8,13-14H2,1-2H3,(H2,32,33,34)" 0L0 InChIKey InChI 1.03 XUOFFKSMLSNCMV-UHFFFAOYSA-N 0L0 SMILES_CANONICAL CACTVS 3.370 "COc1cc2N(O)C(=O)C(=Cc2cc1Cc3ccccc3)NCc4c(O)c(C)ncc4CO[P](O)(O)=O" 0L0 SMILES CACTVS 3.370 "COc1cc2N(O)C(=O)C(=Cc2cc1Cc3ccccc3)NCc4c(O)c(C)ncc4CO[P](O)(O)=O" 0L0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc3N(C2=O)O)OC)Cc4ccccc4)O" 0L0 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc3N(C2=O)O)OC)Cc4ccccc4)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 0L0 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" 0L0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[[[7-methoxy-1-oxidanyl-2-oxidanylidene-6-(phenylmethyl)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 0L0 "Create component" 2012-08-16 RCSB 0L0 "Initial release" 2012-11-02 RCSB #