data_0UO # _chem_comp.id 0UO _chem_comp.name 4-methoxy-L-tryptophan _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-20 _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 234.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0UO _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 4FN5 _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 0UO O3 O3 O 0 1 N N N N N N -54.096 -28.714 -13.274 -0.485 1.857 -0.463 O3 0UO 1 0UO C11 C11 C 0 1 Y N N N N N -50.786 -29.134 -16.175 -0.432 -2.499 -0.302 C11 0UO 2 0UO C13 C13 C 0 1 Y N N N N N -50.571 -29.638 -13.979 -2.288 -1.293 0.091 C13 0UO 3 0UO C14 C14 C 0 1 Y N N N N N -50.113 -30.029 -12.710 -3.559 -0.799 0.373 C14 0UO 4 0UO C15 C15 C 0 1 Y N N N N N -50.981 -29.994 -11.610 -3.786 0.559 0.372 C15 0UO 5 0UO C16 C16 C 0 1 Y N N N N N -52.310 -29.562 -11.798 -2.759 1.449 0.093 C16 0UO 6 0UO C17 C17 C 0 1 Y N N N N N -52.796 -29.141 -13.081 -1.489 0.983 -0.190 C17 0UO 7 0UO C18 C18 C 0 1 Y N N N N N -51.923 -29.197 -14.225 -1.245 -0.396 -0.192 C18 0UO 8 0UO C19 C19 C 0 1 N N N N N N -55.017 -28.719 -12.183 -0.812 3.248 -0.442 C19 0UO 9 0UO C C C 0 1 N N N Y N Y -53.192 -30.622 -17.950 3.497 0.004 0.156 C 0UO 10 0UO CA CA C 0 1 N N S Y N N -54.003 -29.626 -17.089 2.079 -0.377 0.495 CA 0UO 11 0UO C9 C9 C 0 1 N N N N N N -53.158 -28.462 -16.514 1.321 -0.719 -0.789 C9 0UO 12 0UO C10 C10 C 0 1 Y N N N N N -52.005 -28.877 -15.655 -0.058 -1.217 -0.442 C10 0UO 13 0UO N N N 0 1 N N N Y Y N -54.741 -30.244 -15.981 1.417 0.748 1.169 N 0UO 14 0UO O O O 0 1 N N N Y N Y -52.969 -30.371 -19.132 3.813 1.169 0.104 O 0UO 15 0UO N6 N6 N 0 1 Y N N N N N -49.940 -29.590 -15.200 -1.762 -2.564 0.016 N6 0UO 16 0UO H7 H7 H 0 1 N N N N N N -50.517 -28.999 -17.212 0.218 -3.352 -0.427 H7 0UO 17 0UO H8 H8 H 0 1 N N N N N N -49.092 -30.357 -12.582 -4.367 -1.482 0.592 H8 0UO 18 0UO H9 H9 H 0 1 N N N N N N -50.636 -30.294 -10.631 -4.774 0.935 0.591 H9 0UO 19 0UO H10 H10 H 0 1 N N N N N N -52.981 -29.548 -10.952 -2.953 2.512 0.095 H10 0UO 20 0UO H11 H11 H 0 1 N N N N N N -55.994 -28.348 -12.526 0.077 3.833 -0.677 H11 0UO 21 0UO H12 H12 H 0 1 N N N N N N -55.127 -29.745 -11.801 -1.586 3.451 -1.182 H12 0UO 22 0UO H13 H13 H 0 1 N N N N N N -54.639 -28.068 -11.381 -1.175 3.521 0.549 H13 0UO 23 0UO HA H28 H 0 1 N N N Y N N -54.744 -29.168 -17.760 2.083 -1.244 1.156 H28 0UO 24 0UO H29 H29 H 0 1 N N N N N N -52.761 -27.880 -17.359 1.239 0.173 -1.411 H29 0UO 25 0UO H30 H30 H 0 1 N N N N N N -53.821 -27.826 -15.910 1.861 -1.493 -1.334 H30 0UO 26 0UO H H35 H 0 1 N N N Y Y N -55.237 -29.538 -15.475 1.399 1.565 0.577 H35 0UO 27 0UO H41 H41 H 0 1 N N N N N N -48.988 -29.854 -15.355 -2.260 -3.383 0.167 H41 0UO 28 0UO OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.408 -0.950 -0.087 OXT 0UO 29 0UO HXT HXT H 0 1 N Y N Y N Y ? ? ? 5.305 -0.657 -0.301 HXT 0UO 30 0UO H2 H2 H 0 1 N Y N Y Y N -55.391 -30.912 -16.345 0.486 0.496 1.464 H2 0UO 31 # 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 0UO O C DOUB N N 1 0UO C CA SING N N 2 0UO CA C9 SING N N 3 0UO CA N SING N N 4 0UO C9 C10 SING N N 5 0UO C11 C10 DOUB Y N 6 0UO C11 N6 SING Y N 7 0UO C10 C18 SING Y N 8 0UO N6 C13 SING Y N 9 0UO C18 C13 DOUB Y N 10 0UO C18 C17 SING Y N 11 0UO C13 C14 SING Y N 12 0UO O3 C17 SING N N 13 0UO O3 C19 SING N N 14 0UO C17 C16 DOUB Y N 15 0UO C14 C15 DOUB Y N 16 0UO C16 C15 SING Y N 17 0UO C11 H7 SING N N 18 0UO C14 H8 SING N N 19 0UO C15 H9 SING N N 20 0UO C16 H10 SING N N 21 0UO C19 H11 SING N N 22 0UO C19 H12 SING N N 23 0UO C19 H13 SING N N 24 0UO CA HA SING N N 25 0UO C9 H29 SING N N 26 0UO C9 H30 SING N N 27 0UO N H SING N N 28 0UO N6 H41 SING N N 29 0UO C OXT SING N N 30 0UO OXT HXT SING N N 31 0UO N H2 SING N N 32 # 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 0UO SMILES ACDLabs 12.01 "O=C(O)C(N)Cc2c1c(cccc1OC)nc2" 0UO InChI InChI 1.03 "InChI=1S/C12H14N2O3/c1-17-10-4-2-3-9-11(10)7(6-14-9)5-8(13)12(15)16/h2-4,6,8,14H,5,13H2,1H3,(H,15,16)/t8-/m0/s1" 0UO InChIKey InChI 1.03 VYXPKRIKQJEAOO-QMMMGPOBSA-N 0UO SMILES_CANONICAL CACTVS 3.370 "COc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12" 0UO SMILES CACTVS 3.370 "COc1cccc2[nH]cc(C[CH](N)C(O)=O)c12" 0UO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)N" 0UO SMILES "OpenEye OEToolkits" 1.7.6 "COc1cccc2c1c(c[nH]2)CC(C(=O)O)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 0UO "SYSTEMATIC NAME" ACDLabs 12.01 4-methoxy-L-tryptophan 0UO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(4-methoxy-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 0UO "Create component" 2012-06-20 RCSB 0UO "Initial release" 2012-09-21 RCSB 0UO "Modify backbone" 2023-11-03 PDBE #