data_TRQ # _chem_comp.id TRQ _chem_comp.name "2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-PROPIONIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H10 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 1999-07-08 _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 234.208 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JJU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 TRQ N N N 0 1 N N N Y Y N 81.096 11.408 17.106 1.220 1.164 2.676 N TRQ 1 TRQ CA CA C 0 1 N N S Y N N 82.403 11.970 17.443 -0.050 0.438 2.555 CA TRQ 2 TRQ C C C 0 1 N N N Y N Y 82.494 11.982 18.978 -0.590 0.138 3.929 C TRQ 3 TRQ O O O 0 1 N N N Y N Y 82.498 13.038 19.600 0.168 -0.025 4.854 O TRQ 4 TRQ OXT OXT O 0 1 N Y N Y N Y 82.577 10.794 19.599 -1.915 0.051 4.125 OXT TRQ 5 TRQ CB CB C 0 1 N N N N N N 82.525 13.395 16.889 0.181 -0.872 1.800 CB TRQ 6 TRQ CG CG C 0 1 Y N N N N N 82.403 13.480 15.385 0.721 -0.572 0.426 CG TRQ 7 TRQ CD1 CD1 C 0 1 Y N N N N N 83.322 13.070 14.463 2.031 -0.457 0.086 CD1 TRQ 8 TRQ NE1 NE1 N 0 1 Y N N N N N 82.871 13.330 13.191 2.128 -0.184 -1.231 NE1 TRQ 9 TRQ CE2 CE2 C 0 1 Y N N N N N 81.636 13.919 13.268 0.870 -0.117 -1.768 CE2 TRQ 10 TRQ CZ2 CZ2 C 0 1 N N N N N N 80.784 14.369 12.248 0.367 0.143 -3.117 CZ2 TRQ 11 TRQ CH2 CH2 C 0 1 N N N N N N 79.591 14.939 12.625 -1.115 0.137 -3.334 CH2 TRQ 12 TRQ CZ3 CZ3 C 0 1 N N N N N N 79.227 15.054 13.980 -1.975 -0.117 -2.235 CZ3 TRQ 13 TRQ CE3 CE3 C 0 1 N N N N N N 80.077 14.601 14.997 -1.483 -0.352 -1.005 CE3 TRQ 14 TRQ CD2 CD2 C 0 1 Y N N N N N 81.305 14.027 14.640 -0.040 -0.365 -0.741 CD2 TRQ 15 TRQ O6 O6 O 0 1 N N N N N N 78.832 15.399 11.766 -1.576 0.348 -4.438 O6 TRQ 16 TRQ O7 O7 O 0 1 N N N N N N 81.116 14.234 11.070 1.131 0.357 -4.037 O7 TRQ 17 TRQ H 1HN H 0 1 N N N Y Y N 81.035 11.400 16.087 1.594 1.252 1.743 H TRQ 18 TRQ H2 2HN H 0 1 N Y N Y Y N 80.319 11.896 17.552 1.850 0.563 3.186 H2 TRQ 19 TRQ HA HA H 0 1 N N N Y N N 83.228 11.366 16.998 -0.767 1.050 2.008 HA TRQ 20 TRQ HXT HXT H 0 1 N Y N Y N Y 82.633 10.801 20.547 -2.262 -0.140 5.007 HXT TRQ 21 TRQ HB2 1HB H 0 1 N N N N N N 81.787 14.071 17.381 0.898 -1.484 2.347 HB2 TRQ 22 TRQ HB3 2HB H 0 1 N N N N N N 83.473 13.869 17.232 -0.761 -1.411 1.710 HB3 TRQ 23 TRQ HD1 HD1 H 0 1 N N N N N N 84.287 12.597 14.709 2.864 -0.568 0.764 HD1 TRQ 24 TRQ HE1 HNE H 0 1 N N N N N N 83.372 13.119 12.328 2.956 -0.056 -1.719 HE1 TRQ 25 TRQ HZ3 HZ3 H 0 1 N N N N N N 78.258 15.507 14.249 -3.044 -0.121 -2.389 HZ3 TRQ 26 TRQ HE3 HE3 H 0 1 N N N N N N 79.785 14.694 16.056 -2.168 -0.542 -0.192 HE3 TRQ 27 # 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 TRQ N CA SING N N 1 TRQ N H SING N N 2 TRQ N H2 SING N N 3 TRQ CA C SING N N 4 TRQ CA CB SING N N 5 TRQ CA HA SING N N 6 TRQ C O DOUB N N 7 TRQ C OXT SING N N 8 TRQ OXT HXT SING N N 9 TRQ CB CG SING N N 10 TRQ CB HB2 SING N N 11 TRQ CB HB3 SING N N 12 TRQ CG CD1 DOUB Y N 13 TRQ CG CD2 SING Y N 14 TRQ CD1 NE1 SING Y N 15 TRQ CD1 HD1 SING N N 16 TRQ NE1 CE2 SING Y N 17 TRQ NE1 HE1 SING N N 18 TRQ CE2 CZ2 SING N N 19 TRQ CE2 CD2 DOUB Y N 20 TRQ CZ2 CH2 SING N N 21 TRQ CZ2 O7 DOUB N N 22 TRQ CH2 CZ3 SING N N 23 TRQ CH2 O6 DOUB N N 24 TRQ CZ3 CE3 DOUB N N 25 TRQ CZ3 HZ3 SING N N 26 TRQ CE3 CD2 SING N N 27 TRQ CE3 HE3 SING N N 28 # 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 TRQ SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1C=CC(=O)C(=O)c1nc2" TRQ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2C(=O)C(=O)C=Cc12)C(O)=O" TRQ SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2C(=O)C(=O)C=Cc12)C(O)=O" TRQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c2c([nH]1)C(=O)C(=O)C=C2)C[C@@H](C(=O)O)N" TRQ SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c2c([nH]1)C(=O)C(=O)C=C2)CC(C(=O)O)N" TRQ InChI InChI 1.03 "InChI=1S/C11H10N2O4/c12-7(11(16)17)3-5-4-13-9-6(5)1-2-8(14)10(9)15/h1-2,4,7,13H,3,12H2,(H,16,17)/t7-/m0/s1" TRQ InChIKey InChI 1.03 QNXHRZBZDHLGQO-ZETCQYMHSA-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 TRQ "SYSTEMATIC NAME" ACDLabs 10.04 "3-(6,7-dioxo-6,7-dihydro-1H-indol-3-yl)-L-alanine" TRQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(6,7-dioxo-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 TRQ "Create component" 1999-07-08 EBI TRQ "Modify descriptor" 2011-06-04 RCSB TRQ "Modify backbone" 2023-11-03 PDBE #