data_RE0 # _chem_comp.id RE0 _chem_comp.name "3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-03 _chem_comp.pdbx_modified_date 2023-11-03 _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 236.224 _chem_comp.one_letter_code W _chem_comp.three_letter_code RE0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3NZW _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 RE0 N N N 0 1 N N N Y Y N 10.847 -138.256 17.569 2.527 0.148 -1.566 N RE0 1 RE0 CA CA C 0 1 N N S Y N N 11.667 -137.939 16.414 2.215 0.132 -0.130 CA RE0 2 RE0 CB CB C 0 1 N N N N N N 12.706 -139.039 16.049 0.879 -0.578 0.094 CB RE0 3 RE0 CG CG C 0 1 N N R N N N 13.672 -139.579 17.160 -0.245 0.232 -0.555 CG RE0 4 RE0 OG OG O 0 1 N N N N N N 14.586 -140.488 16.560 -0.047 0.317 -1.968 OG RE0 5 RE0 CD1 CD1 C 0 1 N N N N N N 12.989 -140.447 18.212 -0.323 1.615 0.056 CD1 RE0 6 RE0 OD1 OD1 O 0 1 N N N N N N 12.279 -141.415 17.949 0.548 2.460 0.041 OD1 RE0 7 RE0 NE1 NE1 N 0 1 N N N N N N 13.296 -139.998 19.440 -1.538 1.731 0.618 NE1 RE0 8 RE0 CE2 CE2 C 0 1 Y N N N N N 14.132 -138.891 19.348 -2.305 0.577 0.460 CE2 RE0 9 RE0 CZ2 CZ2 C 0 1 Y N N N N N 14.639 -138.168 20.447 -3.599 0.278 0.882 CZ2 RE0 10 RE0 CH2 CH2 C 0 1 Y N N N N N 15.473 -137.062 20.154 -4.153 -0.954 0.601 CH2 RE0 11 RE0 CZ3 CZ3 C 0 1 Y N N N N N 15.762 -136.710 18.795 -3.430 -1.901 -0.101 CZ3 RE0 12 RE0 CE3 CE3 C 0 1 Y N N N N N 15.236 -137.454 17.704 -2.144 -1.612 -0.523 CE3 RE0 13 RE0 CD2 CD2 C 0 1 Y N N N N N 14.405 -138.550 18.015 -1.589 -0.383 -0.244 CD2 RE0 14 RE0 C C C 0 1 N N N Y N Y 10.777 -137.661 15.203 3.304 -0.599 0.612 C RE0 15 RE0 O O O 0 1 N N N Y N Y 9.687 -138.216 15.174 4.035 -1.357 0.020 O RE0 16 RE0 H HN H 0 1 N N N Y Y N 11.436 -138.437 18.357 2.594 -0.790 -1.931 HN RE0 17 RE0 HA H9 H 0 1 N N N Y N N 12.244 -137.045 16.692 2.149 1.156 0.239 H9 RE0 18 RE0 H10 H10 H 0 1 N N N N N N 12.128 -139.905 15.694 0.916 -1.571 -0.353 H10 RE0 19 RE0 H10A H10A H 0 0 N N N N N N 13.346 -138.611 15.263 0.691 -0.668 1.164 H10A RE0 20 RE0 HOG HOG H 0 1 N N N N N N 14.291 -141.379 16.708 -0.731 0.820 -2.431 HOG RE0 21 RE0 HNE1 HNE1 H 0 0 N N N N N N 12.971 -140.401 20.295 -1.846 2.526 1.081 HNE1 RE0 22 RE0 H17 H17 H 0 1 N N N N N N 14.403 -138.445 21.464 -4.170 1.012 1.431 H17 RE0 23 RE0 H18 H18 H 0 1 N N N N N N 15.894 -136.480 20.960 -5.156 -1.180 0.930 H18 RE0 24 RE0 H19 H19 H 0 1 N N N N N N 16.395 -135.858 18.595 -3.867 -2.864 -0.319 H19 RE0 25 RE0 H20 H20 H 0 1 N N N N N N 15.463 -137.191 16.681 -1.576 -2.349 -1.072 H20 RE0 26 RE0 H2 H2 H 0 1 N Y N Y Y N 10.245 -137.484 17.773 1.845 0.688 -2.078 H2 RE0 27 RE0 OXT OXT O 0 1 N Y N Y N Y ? ? ? 3.462 -0.408 1.932 OXT RE0 28 RE0 HXT HXT H 0 1 N Y N Y N Y ? ? ? 4.174 -0.899 2.364 HXT RE0 29 # 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 RE0 CA N SING N N 1 RE0 N H SING N N 2 RE0 C CA SING N N 3 RE0 CB CA SING N N 4 RE0 CA HA SING N N 5 RE0 CB CG SING N N 6 RE0 CB H10 SING N N 7 RE0 CB H10A SING N N 8 RE0 OG CG SING N N 9 RE0 CG CD2 SING N N 10 RE0 CG CD1 SING N N 11 RE0 OG HOG SING N N 12 RE0 OD1 CD1 DOUB N N 13 RE0 CD1 NE1 SING N N 14 RE0 CE2 NE1 SING N N 15 RE0 NE1 HNE1 SING N N 16 RE0 CD2 CE2 DOUB Y N 17 RE0 CE2 CZ2 SING Y N 18 RE0 CH2 CZ2 DOUB Y N 19 RE0 CZ2 H17 SING N N 20 RE0 CZ3 CH2 SING Y N 21 RE0 CH2 H18 SING N N 22 RE0 CE3 CZ3 DOUB Y N 23 RE0 CZ3 H19 SING N N 24 RE0 CE3 CD2 SING Y N 25 RE0 CE3 H20 SING N N 26 RE0 O C DOUB N N 27 RE0 N H2 SING N N 28 RE0 C OXT SING N N 29 RE0 OXT HXT SING N N 30 # 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 RE0 SMILES ACDLabs 12.01 "O=C(O)C(N)CC2(O)c1ccccc1NC2=O" RE0 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](C[C@]1(O)C(=O)Nc2ccccc12)C(O)=O" RE0 SMILES CACTVS 3.370 "N[CH](C[C]1(O)C(=O)Nc2ccccc12)C(O)=O" RE0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)[C@@](C(=O)N2)(C[C@@H](C(=O)O)N)O" RE0 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)C(C(=O)N2)(CC(C(=O)O)N)O" RE0 InChI InChI 1.03 "InChI=1S/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/t7-,11+/m0/s1" RE0 InChIKey InChI 1.03 BZRCOYDQHJWPQZ-WRWORJQWSA-N # 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 RE0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine" RE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]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 RE0 "Create component" 2011-02-03 RCSB RE0 "Modify aromatic_flag" 2011-06-04 RCSB RE0 "Modify descriptor" 2011-06-04 RCSB RE0 "Modify backbone" 2023-11-03 PDBE #