data_Q0P # _chem_comp.id Q0P _chem_comp.name "(2S)-4-(2-aminophenyl)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid" _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 2019-09-03 _chem_comp.pdbx_modified_date 2020-05-01 _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 Q0P _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 6U7A _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 Q0P C13 C1 C 0 1 N N N -29.718 -32.260 -43.301 0.176 0.963 -0.597 C13 Q0P 1 Q0P C21 C2 C 0 1 Y N N -35.576 -27.925 -45.916 -6.312 -1.462 0.955 C21 Q0P 2 Q0P C20 C3 C 0 1 Y N N -34.543 -28.852 -46.009 -5.289 -0.806 0.308 C20 Q0P 3 Q0P C16 C4 C 0 1 N N N -32.142 -30.922 -43.960 -3.188 0.576 -1.195 C16 Q0P 4 Q0P C19 C5 C 0 1 Y N N -34.284 -29.736 -44.972 -4.002 -1.360 0.296 C19 Q0P 5 Q0P C17 C6 C 0 1 N N N -33.130 -30.735 -45.109 -2.907 -0.667 -0.391 C17 Q0P 6 Q0P C15 C7 C 0 1 N N S -32.111 -32.332 -43.396 -1.884 1.096 -1.803 C15 Q0P 7 Q0P C12 C8 C 0 1 Y N N -28.371 -32.911 -43.675 1.087 1.398 0.479 C12 Q0P 8 Q0P C22 C9 C 0 1 Y N N -36.355 -27.885 -44.773 -6.076 -2.669 1.596 C22 Q0P 9 Q0P C23 C10 C 0 1 Y N N -36.098 -28.760 -43.731 -4.817 -3.231 1.590 C23 Q0P 10 Q0P C24 C11 C 0 1 Y N N -35.058 -29.677 -43.817 -3.769 -2.584 0.947 C24 Q0P 11 Q0P C01 C12 C 0 1 N N N -26.849 -36.354 -43.687 1.223 3.879 3.338 C01 Q0P 12 Q0P C02 C13 C 0 1 Y N N -27.005 -34.844 -43.868 1.605 2.790 2.370 C02 Q0P 13 Q0P C04 C14 C 0 1 Y N N -26.113 -32.821 -44.533 3.171 1.255 1.651 C04 Q0P 14 Q0P C05 C15 C 0 1 Y N N -27.308 -32.195 -44.214 2.349 0.814 0.635 C05 Q0P 15 Q0P C06 C16 C 0 1 N N N -27.437 -30.698 -44.424 2.803 -0.282 -0.294 C06 Q0P 16 Q0P C26 C17 C 0 1 N N N -33.183 -33.277 -43.933 -2.181 2.265 -2.705 C26 Q0P 17 Q0P C29 C18 C 0 1 Y N N -28.208 -34.274 -43.502 0.715 2.415 1.374 C29 Q0P 18 Q0P N03 N1 N 0 1 Y N N -26.012 -34.121 -44.354 2.781 2.206 2.478 N03 Q0P 19 Q0P N14 N2 N 0 1 N N N -30.777 -32.844 -43.682 -0.982 1.524 -0.730 N14 Q0P 20 Q0P N25 N3 N 0 1 N N N -34.827 -30.603 -42.709 -2.500 -3.145 0.943 N25 Q0P 21 Q0P O07 O1 O 0 1 N N N -26.958 -30.115 -43.269 4.117 -0.706 0.075 O07 Q0P 22 Q0P O09 O2 O 0 1 N N N -24.959 -28.665 -42.624 6.405 -1.988 -0.104 O09 Q0P 23 Q0P O10 O3 O 0 1 N N N -27.253 -27.723 -42.824 4.145 -3.267 -0.518 O10 Q0P 24 Q0P O11 O4 O 0 1 N N N -25.915 -28.394 -44.868 4.991 -1.531 -2.144 O11 Q0P 25 Q0P O18 O5 O 0 1 N N N -32.962 -31.341 -46.114 -1.775 -1.095 -0.312 O18 Q0P 26 Q0P O27 O6 O 0 1 N N N -34.357 -33.111 -43.534 -2.992 2.107 -3.764 O27 Q0P 27 Q0P O28 O7 O 0 1 N N N -32.931 -34.186 -44.776 -1.691 3.345 -2.477 O28 Q0P 28 Q0P O30 O8 O 0 1 N N N -29.255 -35.063 -42.993 -0.495 3.022 1.266 O30 Q0P 29 Q0P P08 P1 P 0 1 N N N -26.237 -28.669 -43.415 4.916 -1.865 -0.705 P08 Q0P 30 Q0P H1 H1 H 0 1 N N N -29.758 -31.341 -42.736 0.478 0.180 -1.276 H1 Q0P 31 Q0P H2 H2 H 0 1 N N N -35.769 -27.242 -46.730 -7.302 -1.031 0.968 H2 Q0P 32 Q0P H3 H3 H 0 1 N N N -33.934 -28.884 -46.901 -5.478 0.133 -0.189 H3 Q0P 33 Q0P H4 H4 H 0 1 N N N -31.135 -30.673 -44.326 -3.892 0.340 -1.993 H4 Q0P 34 Q0P H5 H5 H 0 1 N N N -32.419 -30.231 -43.150 -3.616 1.339 -0.546 H5 Q0P 35 Q0P H6 H6 H 0 1 N N N -32.237 -32.264 -42.305 -1.410 0.302 -2.381 H6 Q0P 36 Q0P H7 H7 H 0 1 N N N -37.162 -27.172 -44.694 -6.886 -3.172 2.105 H7 Q0P 37 Q0P H8 H8 H 0 1 N N N -36.712 -28.729 -42.843 -4.644 -4.172 2.092 H8 Q0P 38 Q0P H9 H9 H 0 1 N N N -25.845 -36.661 -44.014 0.723 3.440 4.201 H9 Q0P 39 Q0P H10 H10 H 0 1 N N N -26.984 -36.612 -42.626 2.120 4.405 3.667 H10 Q0P 40 Q0P H11 H11 H 0 1 N N N -27.606 -36.876 -44.290 0.550 4.582 2.848 H11 Q0P 41 Q0P H12 H12 H 0 1 N N N -25.281 -32.253 -44.921 4.144 0.805 1.781 H12 Q0P 42 Q0P H13 H13 H 0 1 N N N -26.839 -30.380 -45.291 2.116 -1.126 -0.224 H13 Q0P 43 Q0P H14 H14 H 0 1 N N N -28.490 -30.423 -44.584 2.816 0.091 -1.318 H14 Q0P 44 Q0P H15 H15 H 0 1 N N N -35.475 -30.410 -41.972 -1.755 -2.657 0.561 H15 Q0P 45 Q0P H16 H16 H 0 1 N N N -34.955 -31.542 -43.028 -2.358 -4.026 1.324 H16 Q0P 46 Q0P H17 H17 H 0 1 N N N -24.227 -28.491 -43.204 6.945 -2.670 -0.528 H17 Q0P 47 Q0P H18 H18 H 0 1 N N N -27.526 -27.097 -43.485 4.059 -3.549 0.403 H18 Q0P 48 Q0P H19 H19 H 0 1 N N N -34.928 -33.742 -43.957 -3.153 2.886 -4.314 H19 Q0P 49 Q0P H20 H20 H 0 1 N N N -30.002 -34.510 -42.795 -1.197 2.593 1.775 H20 Q0P 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 Q0P O18 C17 DOUB N N 1 Q0P C20 C21 DOUB Y N 2 Q0P C20 C19 SING Y N 3 Q0P C21 C22 SING Y N 4 Q0P C17 C19 SING N N 5 Q0P C17 C16 SING N N 6 Q0P C19 C24 DOUB Y N 7 Q0P O11 P08 DOUB N N 8 Q0P O28 C26 DOUB N N 9 Q0P C22 C23 DOUB Y N 10 Q0P C04 N03 DOUB Y N 11 Q0P C04 C05 SING Y N 12 Q0P C06 C05 SING N N 13 Q0P C06 O07 SING N N 14 Q0P N03 C02 SING Y N 15 Q0P C05 C12 DOUB Y N 16 Q0P C16 C15 SING N N 17 Q0P C26 O27 SING N N 18 Q0P C26 C15 SING N N 19 Q0P C02 C01 SING N N 20 Q0P C02 C29 DOUB Y N 21 Q0P C24 C23 SING Y N 22 Q0P C24 N25 SING N N 23 Q0P N14 C15 SING N N 24 Q0P N14 C13 DOUB N N 25 Q0P C12 C29 SING Y N 26 Q0P C12 C13 SING N N 27 Q0P C29 O30 SING N N 28 Q0P P08 O07 SING N N 29 Q0P P08 O10 SING N N 30 Q0P P08 O09 SING N N 31 Q0P C13 H1 SING N N 32 Q0P C21 H2 SING N N 33 Q0P C20 H3 SING N N 34 Q0P C16 H4 SING N N 35 Q0P C16 H5 SING N N 36 Q0P C15 H6 SING N N 37 Q0P C22 H7 SING N N 38 Q0P C23 H8 SING N N 39 Q0P C01 H9 SING N N 40 Q0P C01 H10 SING N N 41 Q0P C01 H11 SING N N 42 Q0P C04 H12 SING N N 43 Q0P C06 H13 SING N N 44 Q0P C06 H14 SING N N 45 Q0P N25 H15 SING N N 46 Q0P N25 H16 SING N N 47 Q0P O09 H17 SING N N 48 Q0P O10 H18 SING N N 49 Q0P O27 H19 SING N N 50 Q0P O30 H20 SING N N 51 # # 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 Q0P SMILES ACDLabs 12.01 "C(/c1c(c(C)ncc1COP(O)(O)=O)O)=N\C(CC(c2ccccc2N)=O)C(O)=O" Q0P InChI InChI 1.03 "InChI=1S/C18H20N3O8P/c1-10-17(23)13(11(7-20-10)9-29-30(26,27)28)8-21-15(18(24)25)6-16(22)12-4-2-3-5-14(12)19/h2-5,7-8,15,23H,6,9,19H2,1H3,(H,24,25)(H2,26,27,28)/b21-8+/t15-/m0/s1" Q0P InChIKey InChI 1.03 PUWQXAONJQUTHM-SJTXTDJHSA-N Q0P SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CC(=O)c2ccccc2N)C(O)=O)c1O" Q0P SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CC(=O)c2ccccc2N)C(O)=O)c1O" Q0P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CC(=O)c2ccccc2N)C(=O)O)O" Q0P SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(=O)c2ccccc2N)C(=O)O)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 Q0P "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-4-(2-aminophenyl)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid" Q0P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-4-(2-aminophenyl)-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanylidene-butanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q0P "Create component" 2019-09-03 RCSB Q0P "Initial release" 2020-05-06 RCSB ##