data_D0Q # _chem_comp.id D0Q _chem_comp.name 5-methyl-L-tryptophan _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-15 _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 218.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0Q _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 6F9K _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 D0Q C4 C4 C 0 1 Y N N N N N 1.348 10.445 100.798 1.120 -0.335 0.236 C4 D0Q 1 D0Q C5 C5 C 0 1 Y N N N N N 0.530 9.312 101.023 2.101 -1.275 -0.127 C5 D0Q 2 D0Q C6 C6 C 0 1 Y N N N N N -0.480 9.321 101.978 3.405 -0.847 -0.353 C6 D0Q 3 D0Q CA C11 C 0 1 N N S Y N N 4.508 11.000 100.147 -2.190 -0.020 -0.451 C11 D0Q 4 D0Q C7 C7 C 0 1 Y N N N N N -0.804 10.545 102.607 3.720 0.487 -0.219 C7 D0Q 5 D0Q C8 C8 C 0 1 Y N N N N N 2.029 8.824 99.462 0.162 -2.377 0.147 C8 D0Q 6 D0Q C9 C9 C 0 1 Y N N N N N 2.141 10.013 99.876 -0.123 -1.091 0.404 C9 D0Q 7 D0Q C10 C10 C 0 1 N N N N N N 3.243 10.912 99.275 -1.467 -0.531 0.796 C10 D0Q 8 D0Q C C12 C 0 1 N N N Y N Y 5.440 9.819 99.876 -3.580 0.426 -0.078 C12 D0Q 9 D0Q N1 N1 N 0 1 Y N N N N N 1.009 8.251 100.154 1.485 -2.506 -0.176 N1 D0Q 10 D0Q N N2 N 0 1 N N N Y Y N 5.251 12.238 99.900 -1.448 1.113 -1.018 N2 D0Q 11 D0Q C3 C3 C 0 1 Y N N N N N 1.113 11.598 101.461 1.461 1.013 0.365 C3 D0Q 12 D0Q C1 C1 C 0 1 N N N N N N -0.300 12.980 103.041 3.116 2.867 0.278 C1 D0Q 13 D0Q C2 C2 C 0 1 Y N N N N N 0.075 11.647 102.392 2.748 1.412 0.139 C2 D0Q 14 D0Q O O1 O 0 1 N N N Y N Y 6.470 9.939 99.147 -3.816 1.600 0.082 O1 D0Q 15 D0Q OXT O2 O 0 1 N N N Y N Y 5.170 8.717 100.426 -4.558 -0.481 0.076 O2 D0Q 16 D0Q H61 H61 H 0 1 N N N N N N -1.006 8.413 102.234 4.168 -1.559 -0.631 H61 D0Q 17 D0Q HA H111 H 0 0 N N N Y N N 4.202 10.966 101.203 -2.251 -0.820 -1.189 H111 D0Q 18 D0Q H71 H71 H 0 1 N N N N N N -1.683 10.642 103.226 4.733 0.818 -0.395 H71 D0Q 19 D0Q H81 H81 H 0 1 N N N N N N 2.631 8.351 98.700 -0.549 -3.190 0.187 H81 D0Q 20 D0Q H102 H102 H 0 0 N N N N N N 3.525 10.507 98.292 -1.327 0.291 1.498 H102 D0Q 21 D0Q H101 H101 H 0 0 N N N N N N 2.835 11.926 99.150 -2.062 -1.313 1.267 H101 D0Q 22 D0Q H1 H1 H 0 1 N N N N N N 0.667 7.314 100.082 1.925 -3.340 -0.402 H1 D0Q 23 D0Q H2 H2 H 0 1 N N N Y Y N 6.064 12.261 100.482 -1.378 1.869 -0.353 H2 D0Q 24 D0Q H H21 H 0 1 N N N Y Y N 5.527 12.275 98.940 -0.535 0.825 -1.336 H21 D0Q 25 D0Q H31 H31 H 0 1 N N N N N N 1.721 12.471 101.273 0.710 1.738 0.643 H31 D0Q 26 D0Q H11 H11 H 0 1 N N N N N N -0.995 13.525 102.385 3.426 3.066 1.304 H11 D0Q 27 D0Q H13 H13 H 0 1 N N N N N N -0.782 12.792 104.012 3.935 3.101 -0.401 H13 D0Q 28 D0Q H12 H12 H 0 1 N N N N N N 0.608 13.582 103.193 2.252 3.485 0.033 H12 D0Q 29 D0Q HXT H3 H 0 1 N N N Y N Y 5.834 8.077 100.197 -5.433 -0.147 0.316 H3 D0Q 30 # 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 D0Q O C DOUB N N 1 D0Q C10 C9 SING N N 2 D0Q C10 CA SING N N 3 D0Q C8 C9 DOUB Y N 4 D0Q C8 N1 SING Y N 5 D0Q C9 C4 SING Y N 6 D0Q C CA SING N N 7 D0Q C OXT SING N N 8 D0Q N CA SING N N 9 D0Q N1 C5 SING Y N 10 D0Q C4 C5 DOUB Y N 11 D0Q C4 C3 SING Y N 12 D0Q C5 C6 SING Y N 13 D0Q C3 C2 DOUB Y N 14 D0Q C6 C7 DOUB Y N 15 D0Q C2 C7 SING Y N 16 D0Q C2 C1 SING N N 17 D0Q C6 H61 SING N N 18 D0Q CA HA SING N N 19 D0Q C7 H71 SING N N 20 D0Q C8 H81 SING N N 21 D0Q C10 H102 SING N N 22 D0Q C10 H101 SING N N 23 D0Q N1 H1 SING N N 24 D0Q N H2 SING N N 25 D0Q N H SING N N 26 D0Q C3 H31 SING N N 27 D0Q C1 H11 SING N N 28 D0Q C1 H13 SING N N 29 D0Q C1 H12 SING N N 30 D0Q OXT HXT SING N N 31 # 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 D0Q InChI InChI 1.03 "InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1" D0Q InChIKey InChI 1.03 HUNCSWANZMJLPM-JTQLQIEISA-N D0Q SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1" D0Q SMILES CACTVS 3.385 "Cc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1" D0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N" D0Q SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id D0Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-(5-methyl-1~{H}-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 D0Q "Create component" 2017-12-15 EBI D0Q "Initial release" 2019-01-30 RCSB D0Q "Modify backbone" 2023-11-03 PDBE #