data_DTR # _chem_comp.id DTR _chem_comp.name D-TRYPTOPHAN _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _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 204.225 _chem_comp.one_letter_code W _chem_comp.three_letter_code DTR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DTR N N N 0 1 N N N Y Y N 25.884 -1.142 31.084 -3.573 2.693 6.696 N DTR 1 DTR CA CA C 0 1 N N R Y N N 26.759 -0.275 30.317 -3.624 1.467 5.940 CA DTR 2 DTR CB CB C 0 1 N N N N N N 27.586 0.645 31.239 -4.233 1.707 4.538 CB DTR 3 DTR CG CG C 0 1 Y N N N N N 26.725 1.588 32.059 -3.859 0.690 3.536 CG DTR 4 DTR CD1 CD1 C 0 1 Y N N N N N 26.177 1.335 33.256 -4.547 -0.472 3.274 CD1 DTR 5 DTR NE1 NE1 N 0 1 Y N N N N N 25.402 2.400 33.668 -3.882 -1.142 2.282 NE1 DTR 6 DTR CE2 CE2 C 0 1 Y N N N N N 25.459 3.371 32.706 -2.768 -0.432 1.894 CE2 DTR 7 DTR CZ2 CZ2 C 0 1 Y N N N N N 24.842 4.628 32.664 -1.802 -0.724 0.925 CZ2 DTR 8 DTR CH2 CH2 C 0 1 Y N N N N N 25.090 5.406 31.550 -0.767 0.197 0.745 CH2 DTR 9 DTR CZ3 CZ3 C 0 1 Y N N N N N 25.904 4.977 30.525 -0.704 1.364 1.504 CZ3 DTR 10 DTR CE3 CE3 C 0 1 Y N N N N N 26.519 3.714 30.561 -1.677 1.644 2.470 CE3 DTR 11 DTR CD2 CD2 C 0 1 Y N N N N N 26.285 2.900 31.676 -2.730 0.729 2.669 CD2 DTR 12 DTR C C C 0 1 N N N Y N Y 25.913 0.577 29.346 -4.393 0.392 6.694 C DTR 13 DTR O O O 0 1 N N N Y N Y 26.347 0.870 28.231 -5.360 0.640 7.407 O DTR 14 DTR OXT OXT O 0 1 N Y N Y N Y ? ? ? -3.933 -0.869 6.514 OXT DTR 15 DTR H H H 0 1 N N N Y Y N 25.005 -0.686 31.227 -4.431 3.093 7.035 H DTR 16 DTR H2 HN2 H 0 1 N Y N Y Y N 26.304 -1.341 31.969 -2.722 3.230 6.698 HN2 DTR 17 DTR HA HA H 0 1 N N N Y N N 27.461 -0.903 29.749 -2.588 1.119 5.857 HA DTR 18 DTR HB2 HB2 H 0 1 N N N N N N 28.235 1.260 30.598 -5.338 1.752 4.630 HB2 DTR 19 DTR HB3 HB3 H 0 1 N N N N N N 28.163 0.014 31.931 -3.955 2.728 4.202 HB3 DTR 20 DTR HD1 HD1 H 0 1 N N N N N N 26.322 0.425 33.819 -5.450 -0.884 3.703 HD1 DTR 21 DTR HE1 HE1 H 0 1 N N N N N N 24.887 2.453 34.523 -4.166 -2.030 1.891 HE1 DTR 22 DTR HZ2 HZ2 H 0 1 N N N N N N 24.203 4.972 33.464 -1.851 -1.632 0.332 HZ2 DTR 23 DTR HH2 HH2 H 0 1 N N N N N N 24.631 6.381 31.480 -0.000 -0.000 0.000 HH2 DTR 24 DTR HZ3 HZ3 H 0 1 N N N N N N 26.073 5.624 29.677 0.110 2.066 1.346 HZ3 DTR 25 DTR HE3 HE3 H 0 1 N N N N N N 27.153 3.381 29.753 -1.614 2.557 3.054 HE3 DTR 26 DTR HXT HXT H 0 1 N Y N Y N Y -0.520 0.524 -0.597 -4.432 -1.562 6.995 HXT DTR 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 DTR N CA SING N N 1 DTR N H SING N N 2 DTR N H2 SING N N 3 DTR CA CB SING N N 4 DTR CA C SING N N 5 DTR CA HA SING N N 6 DTR CB CG SING N N 7 DTR CB HB2 SING N N 8 DTR CB HB3 SING N N 9 DTR CG CD1 DOUB Y N 10 DTR CG CD2 SING Y N 11 DTR CD1 NE1 SING Y N 12 DTR CD1 HD1 SING N N 13 DTR NE1 CE2 SING Y N 14 DTR NE1 HE1 SING N N 15 DTR CE2 CZ2 DOUB Y N 16 DTR CE2 CD2 SING Y N 17 DTR CZ2 CH2 SING Y N 18 DTR CZ2 HZ2 SING N N 19 DTR CH2 CZ3 DOUB Y N 20 DTR CH2 HH2 SING N N 21 DTR CZ3 CE3 SING Y N 22 DTR CZ3 HZ3 SING N N 23 DTR CE3 CD2 DOUB Y N 24 DTR CE3 HE3 SING N N 25 DTR C O DOUB N N 26 DTR C OXT SING N N 27 DTR OXT HXT 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 DTR SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1ccccc1nc2" DTR SMILES_CANONICAL CACTVS 3.341 "N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" DTR SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2ccccc12)C(O)=O" DTR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N" DTR SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N" DTR InChI InChI 1.03 "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1" DTR InChIKey InChI 1.03 QIVBCDIJIAJPQS-SECBINFHSA-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 DTR "SYSTEMATIC NAME" ACDLabs 10.04 D-tryptophan DTR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(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 DTR "Create component" 1999-07-08 EBI DTR "Modify descriptor" 2011-06-04 RCSB DTR "Modify backbone" 2023-11-03 PDBE #