data_P71 # _chem_comp.id P71 _chem_comp.name "(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-22 _chem_comp.pdbx_modified_date 2018-10-05 _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 394.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P71 _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 6DUR _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 P71 C02 C1 C 0 1 N N N 80.639 -42.034 -13.321 4.173 0.444 1.367 C02 P71 1 P71 C03 C2 C 0 1 N N N 81.047 -41.720 -11.874 2.849 0.078 1.120 C03 P71 2 P71 C04 C3 C 0 1 N N N 80.048 -41.838 -10.727 2.425 -1.361 1.270 C04 P71 3 P71 C05 C4 C 0 1 Y N N 79.132 -40.637 -10.735 2.575 -2.070 -0.051 C05 P71 4 P71 C06 C5 C 0 1 Y N N 78.063 -40.537 -11.639 1.523 -2.089 -0.948 C06 P71 5 P71 C07 C6 C 0 1 Y N N 77.238 -39.412 -11.665 1.660 -2.740 -2.160 C07 P71 6 P71 C08 C7 C 0 1 Y N N 77.462 -38.340 -10.798 2.849 -3.371 -2.475 C08 P71 7 P71 C09 C8 C 0 1 Y N N 78.523 -38.415 -9.907 3.901 -3.351 -1.578 C09 P71 8 P71 C10 C9 C 0 1 Y N N 79.356 -39.536 -9.878 3.765 -2.696 -0.368 C10 P71 9 P71 C12 C10 C 0 1 N N N 82.982 -40.948 -10.622 0.692 0.674 0.631 C12 P71 10 P71 C13 C11 C 0 1 N N N 84.121 -40.171 -10.638 -0.216 1.589 0.057 C13 P71 11 P71 C14 C12 C 0 1 N N N 84.750 -39.986 -11.956 0.226 2.857 -0.398 C14 P71 12 P71 C16 C13 C 0 1 N N N 85.886 -39.176 -11.973 -0.675 3.713 -0.945 C16 P71 13 P71 C17 C14 C 0 1 N N N 86.645 -38.898 -13.232 -0.219 5.064 -1.434 C17 P71 14 P71 C19 C15 C 0 1 N N N 85.720 -38.723 -9.597 -2.430 2.156 -0.634 C19 P71 15 P71 C20 C16 C 0 1 N N N 84.597 -39.495 -9.476 -1.583 1.258 -0.080 C20 P71 16 P71 C21 C17 C 0 1 N N N 83.894 -39.701 -8.117 -2.093 -0.082 0.385 C21 P71 17 P71 N11 N1 N 0 1 N N N 82.288 -41.336 -11.765 1.964 0.996 0.752 N11 P71 18 P71 N18 N2 N 0 1 N N N 86.347 -38.524 -10.835 -1.982 3.364 -1.057 N18 P71 19 P71 O01 O1 O 0 1 N N N 79.618 -42.710 -13.507 4.554 1.735 1.232 O01 P71 20 P71 O15 O2 O 0 1 N N N 84.282 -40.564 -13.002 1.534 3.211 -0.288 O15 P71 21 P71 O22 O3 O 0 1 N N N 84.152 -40.954 -7.609 -3.497 -0.170 0.137 O22 P71 22 P71 O24 O4 O 0 1 N N N 81.895 -42.100 -7.548 -4.198 -1.786 1.944 O24 P71 23 P71 O25 O5 O 0 1 N N N 83.915 -42.975 -6.274 -5.928 -1.169 0.213 O25 P71 24 P71 O26 O6 O 0 1 N N N 82.775 -40.799 -5.592 -3.888 -2.718 -0.381 O26 P71 25 P71 O27 O7 O 0 1 N N N 81.374 -41.581 -14.220 4.986 -0.399 1.709 O27 P71 26 P71 P23 P1 P 0 1 N N N 83.062 -41.793 -6.696 -4.374 -1.468 0.510 P23 P71 27 P71 H042 H2 H 0 0 N N N 79.453 -42.755 -10.851 3.051 -1.848 2.017 H042 P71 28 P71 H041 H3 H 0 0 N N N 80.590 -41.880 -9.771 1.383 -1.401 1.588 H041 P71 29 P71 H061 H4 H 0 0 N N N 77.875 -41.347 -12.328 0.594 -1.596 -0.702 H061 P71 30 P71 H071 H5 H 0 0 N N N 76.416 -39.370 -12.364 0.839 -2.755 -2.860 H071 P71 31 P71 H081 H6 H 0 0 N N N 76.822 -37.470 -10.821 2.956 -3.880 -3.421 H081 P71 32 P71 H091 H7 H 0 0 N N N 78.707 -37.596 -9.227 4.830 -3.844 -1.824 H091 P71 33 P71 H101 H8 H 0 0 N N N 80.186 -39.562 -9.188 4.588 -2.677 0.331 H101 P71 34 P71 H121 H9 H 0 0 N N N 82.605 -41.276 -9.664 0.345 -0.291 0.970 H121 P71 35 P71 H172 H10 H 0 0 N N N 87.498 -38.240 -13.009 0.077 4.991 -2.480 H172 P71 36 P71 H171 H11 H 0 0 N N N 87.013 -39.845 -13.655 -1.034 5.780 -1.336 H171 P71 37 P71 H173 H12 H 0 0 N N N 85.982 -38.405 -13.958 0.632 5.398 -0.839 H173 P71 38 P71 H191 H13 H 0 0 N N N 86.134 -38.255 -8.716 -3.476 1.908 -0.742 H191 P71 39 P71 H212 H14 H 0 0 N N N 84.257 -38.944 -7.407 -1.578 -0.875 -0.157 H212 P71 40 P71 H211 H15 H 0 0 N N N 82.809 -39.585 -8.253 -1.905 -0.191 1.453 H211 P71 41 P71 H2 H16 H 0 1 N N N 79.482 -42.829 -14.440 5.489 1.891 1.424 H2 P71 42 P71 H3 H17 H 0 1 N N N 83.509 -41.064 -12.769 1.732 4.094 -0.627 H3 P71 43 P71 H4 H18 H 0 1 N N N 83.553 -43.774 -6.639 -6.517 -1.909 0.415 H4 P71 44 P71 H5 H19 H 0 1 N N N 81.864 -40.532 -5.635 -3.975 -2.579 -1.334 H5 P71 45 P71 H181 H21 H 0 0 N N N 87.132 -37.908 -10.900 -2.609 3.991 -1.451 H181 P71 46 # 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 P71 O27 C02 DOUB N N 1 P71 O01 C02 SING N N 2 P71 C02 C03 SING N N 3 P71 C17 C16 SING N N 4 P71 O15 C14 SING N N 5 P71 C16 C14 DOUB N N 6 P71 C16 N18 SING N N 7 P71 C14 C13 SING N N 8 P71 C03 N11 DOUB N N 9 P71 C03 C04 SING N N 10 P71 N11 C12 SING N N 11 P71 C07 C06 DOUB Y N 12 P71 C07 C08 SING Y N 13 P71 C06 C05 SING Y N 14 P71 N18 C19 SING N N 15 P71 C08 C09 DOUB Y N 16 P71 C05 C04 SING N N 17 P71 C05 C10 DOUB Y N 18 P71 C13 C12 DOUB N Z 19 P71 C13 C20 SING N N 20 P71 C09 C10 SING Y N 21 P71 C19 C20 DOUB N N 22 P71 C20 C21 SING N N 23 P71 C21 O22 SING N N 24 P71 O22 P23 SING N N 25 P71 O24 P23 DOUB N N 26 P71 P23 O25 SING N N 27 P71 P23 O26 SING N N 28 P71 C04 H042 SING N N 29 P71 C04 H041 SING N N 30 P71 C06 H061 SING N N 31 P71 C07 H071 SING N N 32 P71 C08 H081 SING N N 33 P71 C09 H091 SING N N 34 P71 C10 H101 SING N N 35 P71 C12 H121 SING N N 36 P71 C17 H172 SING N N 37 P71 C17 H171 SING N N 38 P71 C17 H173 SING N N 39 P71 C19 H191 SING N N 40 P71 C21 H212 SING N N 41 P71 C21 H211 SING N N 42 P71 O01 H2 SING N N 43 P71 O15 H3 SING N N 44 P71 O25 H4 SING N N 45 P71 O26 H5 SING N N 46 P71 N18 H181 SING N N 47 # 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 P71 SMILES ACDLabs 12.01 "C(\C(=N\C=C1\C(=CNC(=C1O)C)COP(=O)(O)O)Cc2ccccc2)(O)=O" P71 InChI InChI 1.03 "InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,18,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b14-9-,19-15+" P71 InChIKey InChI 1.03 JRKRKLQVIAQBNI-NQHSUEJOSA-N P71 SMILES_CANONICAL CACTVS 3.385 "CC1=C(O)\C(=C/N=C(Cc2ccccc2)C(O)=O)C(=CN1)CO[P](O)(O)=O" P71 SMILES CACTVS 3.385 "CC1=C(O)C(=CN=C(Cc2ccccc2)C(O)=O)C(=CN1)CO[P](O)(O)=O" P71 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(/C(=C\N=C(/Cc2ccccc2)\C(=O)O)/C(=CN1)COP(=O)(O)O)O" P71 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=CN=C(Cc2ccccc2)C(=O)O)C(=CN1)COP(=O)(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 P71 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid" P71 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-3-phenyl-propanoic 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 P71 "Create component" 2018-06-22 RCSB P71 "Initial release" 2018-10-10 RCSB #