data_TRN # _chem_comp.id TRN _chem_comp.name NZ2-TRYPTOPHAN _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H11 N3 O2" _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 205.213 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRN _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 1AM7 _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 TRN N N N 0 1 N N N Y Y N 52.947 78.719 14.923 1.277 1.120 2.067 N TRN 1 TRN CA CA C 0 1 N N S Y N N 51.967 78.704 13.850 -0.008 0.416 1.984 CA TRN 2 TRN CB CB C 0 1 N N N N N N 52.630 79.119 12.549 0.164 -0.869 1.173 CB TRN 3 TRN CG CG C 0 1 Y N N N N N 51.717 79.007 11.385 0.640 -0.527 -0.214 CG TRN 4 TRN CD1 CD1 C 0 1 Y N N N N N 50.766 79.916 10.979 1.915 -0.418 -0.618 CD1 TRN 5 TRN CD2 CD2 C 0 1 Y N N N N N 51.595 77.882 10.504 -0.200 -0.256 -1.382 CD2 TRN 6 TRN NE1 NE1 N 0 1 Y N N N N N 50.054 79.406 9.906 1.957 -0.094 -1.948 NE1 TRN 7 TRN CE2 CE2 C 0 1 Y N N N N N 50.548 78.163 9.599 0.681 0.015 -2.446 CE2 TRN 8 TRN CE3 CE3 C 0 1 Y N N N N N 52.261 76.658 10.385 -1.578 -0.208 -1.603 CE3 TRN 9 TRN NZ2 NZ2 N 0 1 Y N N N N N 50.107 77.362 8.603 0.197 0.303 -3.647 NZ2 TRN 10 TRN CH2 CH2 C 0 1 Y N N N N N 50.782 76.180 8.521 -1.097 0.348 -3.878 CH2 TRN 11 TRN CZ3 CZ3 C 0 1 Y N N N N N 51.841 75.802 9.377 -2.022 0.097 -2.876 CZ3 TRN 12 TRN C C C 0 1 N N N Y N Y 51.366 77.299 13.724 -0.484 0.074 3.372 C TRN 13 TRN O O O 0 1 N N N Y N Y 50.150 77.129 13.666 0.317 -0.132 4.252 O TRN 14 TRN OXT OXT O 0 1 N Y N Y N Y 52.235 76.295 13.689 -1.799 0.000 3.632 OXT TRN 15 TRN H 1HN H 0 1 N N N Y Y N 52.501 78.440 15.797 1.606 1.236 1.120 H TRN 16 TRN H2 2HN H 0 1 N Y N Y Y N 53.417 79.620 15.001 1.922 0.492 2.523 H2 TRN 17 TRN HA HA H 0 1 N N N Y N N 51.147 79.424 14.078 -0.742 1.057 1.496 HA TRN 18 TRN HB2 1HB H 0 1 N N N N N N 53.057 80.145 12.626 0.898 -1.510 1.661 HB2 TRN 19 TRN HB3 2HB H 0 1 N N N N N N 53.570 78.545 12.377 -0.790 -1.391 1.112 HB3 TRN 20 TRN HD1 HD1 H 0 1 N N N N N N 50.599 80.902 11.442 2.780 -0.563 0.011 HD1 TRN 21 TRN HE1 HNE H 0 1 N N N N N N 49.287 79.871 9.419 2.769 0.036 -2.463 HE1 TRN 22 TRN HE3 HE3 H 0 1 N N N N N N 53.086 76.378 11.060 -2.276 -0.408 -0.804 HE3 TRN 23 TRN HH2 HH2 H 0 1 N N N N N N 50.454 75.494 7.721 -1.448 0.587 -4.871 HH2 TRN 24 TRN HZ3 HZ3 H 0 1 N N N N N N 52.345 74.828 9.257 -3.080 0.140 -3.088 HZ3 TRN 25 TRN HXT HXT H 0 1 N Y N Y N Y 51.862 75.424 13.610 -2.105 -0.219 4.523 HXT TRN 26 # 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 TRN N CA SING N N 1 TRN N H SING N N 2 TRN N H2 SING N N 3 TRN CA CB SING N N 4 TRN CA C SING N N 5 TRN CA HA SING N N 6 TRN CB CG SING N N 7 TRN CB HB2 SING N N 8 TRN CB HB3 SING N N 9 TRN CG CD1 DOUB Y N 10 TRN CG CD2 SING Y N 11 TRN CD1 NE1 SING Y N 12 TRN CD1 HD1 SING N N 13 TRN CD2 CE2 SING Y N 14 TRN CD2 CE3 DOUB Y N 15 TRN NE1 CE2 SING Y N 16 TRN NE1 HE1 SING N N 17 TRN CE2 NZ2 DOUB Y N 18 TRN CE3 CZ3 SING Y N 19 TRN CE3 HE3 SING N N 20 TRN NZ2 CH2 SING Y N 21 TRN CH2 CZ3 DOUB Y N 22 TRN CH2 HH2 SING N N 23 TRN CZ3 HZ3 SING N N 24 TRN C O DOUB N N 25 TRN C OXT SING N N 26 TRN OXT HXT SING N N 27 # 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 TRN SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1cccnc1nc2" TRN SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2ncccc12)C(O)=O" TRN SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2ncccc12)C(O)=O" TRN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(c[nH]c2nc1)C[C@@H](C(=O)O)N" TRN SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(c[nH]c2nc1)CC(C(=O)O)N" TRN InChI InChI 1.03 "InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/t8-/m0/s1" TRN InChIKey InChI 1.03 SNLOIIPRZGMRAB-QMMMGPOBSA-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 TRN "SYSTEMATIC NAME" ACDLabs 10.04 "3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanine" TRN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1H-pyrrolo[5,4-b]pyridin-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 TRN "Create component" 1999-07-08 EBI TRN "Modify descriptor" 2011-06-04 RCSB TRN "Modify backbone" 2023-11-03 PDBE #