data_BJL # _chem_comp.id BJL _chem_comp.name "N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-07 _chem_comp.pdbx_modified_date 2019-04-26 _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 325.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJL _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 6J4P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BJL CB1 C1 C 0 1 N N N -26.450 2.144 -20.180 -3.155 0.920 0.734 CB1 BJL 1 BJL CG C2 C 0 1 Y N N -26.668 3.601 -20.530 -3.162 -0.546 0.387 CG BJL 2 BJL CD1 C3 C 0 1 Y N N -27.330 3.960 -21.697 -3.859 -0.990 -0.722 CD1 BJL 3 BJL CD2 C4 C 0 1 Y N N -26.235 4.595 -19.656 -2.466 -1.445 1.174 CD2 BJL 4 BJL CE1 C5 C 0 1 Y N N -27.543 5.304 -22.006 -3.867 -2.333 -1.042 CE1 BJL 5 BJL CE2 C6 C 0 1 Y N N -26.442 5.941 -19.964 -2.470 -2.789 0.858 CE2 BJL 6 BJL CZ C7 C 0 1 Y N N -27.104 6.298 -21.134 -3.174 -3.238 -0.251 CZ BJL 7 BJL OH O1 O 0 1 N N N -27.323 7.619 -21.443 -3.179 -4.560 -0.564 OH BJL 8 BJL C1 C8 C 0 1 N N N -24.001 2.119 -20.373 -2.045 3.091 0.278 C1 BJL 9 BJL C14 C9 C 0 1 N N N -24.607 -0.925 -20.844 0.396 1.120 -0.196 C14 BJL 10 BJL C15 C10 C 0 1 N N N -24.978 -2.344 -20.544 1.692 0.576 0.346 C15 BJL 11 BJL C17 C11 C 0 1 N N R -24.436 -2.940 -21.842 2.794 0.745 -0.701 C17 BJL 12 BJL C19 C12 C 0 1 N N N -25.433 -2.724 -22.943 4.060 0.092 -0.209 C19 BJL 13 BJL C22 C13 C 0 1 N N N -27.276 -1.327 -23.791 5.355 -1.798 0.446 C22 BJL 14 BJL C23 C14 C 0 1 N N N -27.834 -0.016 -23.285 5.213 -3.315 0.590 C23 BJL 15 BJL CA1 C15 C 0 1 N N S -25.264 1.448 -20.833 -1.981 1.605 0.031 CA1 BJL 16 BJL N1 N1 N 0 1 N N N -25.381 0.066 -20.395 -0.721 1.077 0.558 N1 BJL 17 BJL O1 O2 O 0 1 N N N -23.671 2.012 -19.175 -3.117 3.792 -0.123 O1 BJL 18 BJL O16 O3 O 0 1 N N N -23.619 -0.737 -21.533 0.357 1.596 -1.310 O16 BJL 19 BJL O18 O4 O 0 1 N N N -23.899 -4.256 -21.800 3.031 2.137 -0.923 O18 BJL 20 BJL O20 O5 O 0 1 N N N -25.171 -3.086 -24.059 5.036 0.765 0.023 O20 BJL 21 BJL O21 O6 O 0 1 N N N -26.671 -2.021 -22.695 4.103 -1.237 -0.030 O21 BJL 22 BJL OXT O7 O 0 1 N N N -23.325 2.781 -21.188 -1.132 3.650 0.837 OXT1 BJL 23 BJL H1 H1 H 0 1 N N N -27.358 1.594 -20.468 -4.090 1.376 0.407 H1 BJL 24 BJL H2 H2 H 0 1 N N N -26.313 2.081 -19.090 -3.052 1.038 1.812 H2 BJL 25 BJL H3 H3 H 0 1 N N N -27.683 3.193 -22.371 -4.399 -0.285 -1.337 H3 BJL 26 BJL H4 H4 H 0 1 N N N -25.737 4.324 -18.737 -1.918 -1.095 2.037 H4 BJL 27 BJL H5 H5 H 0 1 N N N -28.048 5.574 -22.922 -4.412 -2.680 -1.908 H5 BJL 28 BJL H6 H6 H 0 1 N N N -26.087 6.708 -19.291 -1.927 -3.491 1.473 H6 BJL 29 BJL H7 H7 H 0 1 N N N -26.968 8.169 -20.755 -2.461 -4.828 -1.154 H7 BJL 30 BJL H8 H8 H 0 1 N N N -26.064 -2.484 -20.435 1.964 1.119 1.251 H8 BJL 31 BJL H9 H9 H 0 1 N N N -24.467 -2.736 -19.652 1.573 -0.482 0.580 H9 BJL 32 BJL H10 H10 H 0 1 N N N -23.589 -2.289 -22.106 2.483 0.277 -1.635 H10 BJL 33 BJL H11 H11 H 0 1 N N N -28.088 -1.937 -24.212 5.603 -1.363 1.415 H11 BJL 34 BJL H12 H12 H 0 1 N N N -26.522 -1.133 -24.568 6.148 -1.573 -0.267 H12 BJL 35 BJL H13 H13 H 0 1 N N N -28.303 0.529 -24.117 4.420 -3.539 1.303 H13 BJL 36 BJL H14 H14 H 0 1 N N N -28.586 -0.214 -22.507 4.965 -3.749 -0.379 H14 BJL 37 BJL H15 H15 H 0 1 N N N -27.019 0.590 -22.862 6.153 -3.735 0.947 H15 BJL 38 BJL H16 H16 H 0 1 N N N -25.350 1.517 -21.927 -2.036 1.413 -1.040 H16 BJL 39 BJL H17 H17 H 0 1 N N N -26.083 -0.155 -19.718 -0.690 0.696 1.450 H17 BJL 40 BJL H18 H18 H 0 1 N N N -22.868 2.496 -19.023 -3.113 4.742 0.058 H18 BJL 41 BJL H19 H19 H 0 1 N N N -24.031 -4.680 -22.640 3.312 2.619 -0.132 H19 BJL 42 # # 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 BJL O20 C19 DOUB N N 1 BJL C22 C23 SING N N 2 BJL C22 O21 SING N N 3 BJL C19 O21 SING N N 4 BJL C19 C17 SING N N 5 BJL CE1 CD1 DOUB Y N 6 BJL CE1 CZ SING Y N 7 BJL C17 O18 SING N N 8 BJL C17 C15 SING N N 9 BJL CD1 CG SING Y N 10 BJL O16 C14 DOUB N N 11 BJL OH CZ SING N N 12 BJL OXT C1 DOUB N N 13 BJL CZ CE2 DOUB Y N 14 BJL C14 C15 SING N N 15 BJL C14 N1 SING N N 16 BJL CA1 N1 SING N N 17 BJL CA1 C1 SING N N 18 BJL CA1 CB1 SING N N 19 BJL CG CB1 SING N N 20 BJL CG CD2 DOUB Y N 21 BJL C1 O1 SING N N 22 BJL CE2 CD2 SING Y N 23 BJL CB1 H1 SING N N 24 BJL CB1 H2 SING N N 25 BJL CD1 H3 SING N N 26 BJL CD2 H4 SING N N 27 BJL CE1 H5 SING N N 28 BJL CE2 H6 SING N N 29 BJL OH H7 SING N N 30 BJL C15 H8 SING N N 31 BJL C15 H9 SING N N 32 BJL C17 H10 SING N N 33 BJL C22 H11 SING N N 34 BJL C22 H12 SING N N 35 BJL C23 H13 SING N N 36 BJL C23 H14 SING N N 37 BJL C23 H15 SING N N 38 BJL CA1 H16 SING N N 39 BJL N1 H17 SING N N 40 BJL O1 H18 SING N N 41 BJL O18 H19 SING N N 42 # # 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 BJL SMILES ACDLabs 12.01 "C(c1ccc(cc1)O)C(C(O)=O)NC(CC(O)C(OCC)=O)=O" BJL InChI InChI 1.03 "InChI=1S/C15H19NO7/c1-2-23-15(22)12(18)8-13(19)16-11(14(20)21)7-9-3-5-10(17)6-4-9/h3-6,11-12,17-18H,2,7-8H2,1H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1" BJL InChIKey InChI 1.03 NGFYRWHZMJJCIF-NWDGAFQWSA-N BJL SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)[C@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O" BJL SMILES CACTVS 3.385 "CCOC(=O)[CH](O)CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O" BJL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)[C@@H](CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)O" BJL SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C(CC(=O)NC(Cc1ccc(cc1)O)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 BJL "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine" BJL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(3~{R})-4-ethoxy-3-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)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 BJL "Create component" 2019-02-07 PDBJ BJL "Initial release" 2019-05-01 RCSB ##