data_EXL # _chem_comp.id EXL _chem_comp.name 1-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 TRP _chem_comp.pdbx_synonyms "(2S)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-14 _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 W _chem_comp.three_letter_code EXL _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 6LYA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 EXL C01 C01 C 0 1 N N N N N N -9.086 134.317 8.692 2.939 2.724 0.363 C01 EXL 1 EXL C03 C03 C 0 1 Y N N N N N -9.699 136.368 9.950 0.664 1.831 -0.230 C03 EXL 2 EXL C04 C04 C 0 1 Y N N N N N -9.041 137.478 10.490 0.081 0.646 -0.467 C04 EXL 3 EXL C05 C05 C 0 1 N N N N N N -9.632 138.671 11.267 -1.364 0.413 -0.826 C05 EXL 4 EXL CA C06 C 0 1 N N S Y N N -9.956 138.305 12.718 -2.159 0.092 0.442 C06 EXL 5 EXL C C08 C 0 1 N N N Y N Y -10.967 137.156 12.713 -3.622 -0.019 0.102 C08 EXL 6 EXL C11 C11 C 0 1 Y N N N N N -7.676 137.291 10.199 1.116 -0.379 -0.311 C11 EXL 7 EXL C12 C12 C 0 1 Y N N N N N -6.523 138.039 10.472 1.129 -1.771 -0.426 C12 EXL 8 EXL C13 C13 C 0 1 Y N N N N N -5.281 137.583 10.039 2.291 -2.458 -0.212 C13 EXL 9 EXL C14 C14 C 0 1 Y N N N N N -5.183 136.382 9.342 3.458 -1.784 0.119 C14 EXL 10 EXL C15 C15 C 0 1 Y N N N N N -6.325 135.640 9.072 3.468 -0.412 0.238 C15 EXL 11 EXL C16 C16 C 0 1 Y N N N N N -7.577 136.100 9.507 2.297 0.308 0.024 C16 EXL 12 EXL N02 N02 N 0 1 Y N N N N N -8.802 135.573 9.372 1.990 1.650 0.059 N02 EXL 13 EXL N N07 N 0 1 N N N Y Y N -8.727 137.890 13.405 -1.689 -1.180 1.006 N07 EXL 14 EXL O O09 O 0 1 N N N Y N Y -12.111 137.295 12.210 -4.128 -1.107 -0.041 O09 EXL 15 EXL OXT O10 O 0 1 N Y N Y N Y -10.664 136.048 13.217 -4.364 1.090 -0.043 O10 EXL 16 EXL H1 H1 H 0 1 N N N N N N -10.167 134.118 8.725 3.405 3.069 -0.560 H1 EXL 17 EXL H12 H2 H 0 1 N N N N N N -8.758 134.385 7.644 2.412 3.552 0.836 H2 EXL 18 EXL H3 H3 H 0 1 N N N N N N -8.547 133.499 9.193 3.707 2.348 1.040 H3 EXL 19 EXL H4 H4 H 0 1 N N N N N N -10.763 136.186 9.995 0.163 2.787 -0.266 H4 EXL 20 EXL H5 H5 H 0 1 N N N N N N -8.903 139.494 11.263 -1.771 1.310 -1.293 H5 EXL 21 EXL H6 H6 H 0 1 N N N N N N -10.556 138.997 10.768 -1.435 -0.423 -1.521 H6 EXL 22 EXL HA H7 H 0 1 N N N Y N N -10.398 139.177 13.223 -2.015 0.889 1.172 H7 EXL 23 EXL H8 H8 H 0 1 N N N N N N -6.598 138.968 11.018 0.225 -2.302 -0.682 H8 EXL 24 EXL H9 H9 H 0 1 N N N N N N -4.392 138.162 10.244 2.300 -3.534 -0.301 H9 EXL 25 EXL H10 H10 H 0 1 N N N N N N -4.218 136.027 9.011 4.368 -2.341 0.286 H10 EXL 26 EXL H11 H11 H 0 1 N N N N N N -6.250 134.710 8.528 4.381 0.103 0.497 H11 EXL 27 EXL H H12 H 0 1 N N N Y Y N -8.939 137.651 14.353 -1.811 -1.935 0.347 H12 EXL 28 EXL H2 H13 H 0 1 N Y N Y Y N -8.337 137.095 12.940 -0.726 -1.111 1.302 H13 EXL 29 EXL HXT H15 H 0 1 N Y N Y N Y -11.397 135.450 13.132 -5.299 0.968 -0.261 H15 EXL 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 EXL C01 N02 SING N N 1 EXL C15 C14 DOUB Y N 2 EXL C15 C16 SING Y N 3 EXL C14 C13 SING Y N 4 EXL N02 C16 SING Y N 5 EXL N02 C03 SING Y N 6 EXL C16 C11 DOUB Y N 7 EXL C03 C04 DOUB Y N 8 EXL C13 C12 DOUB Y N 9 EXL C11 C12 SING Y N 10 EXL C11 C04 SING Y N 11 EXL C04 C05 SING N N 12 EXL C05 CA SING N N 13 EXL O C DOUB N N 14 EXL C CA SING N N 15 EXL C OXT SING N N 16 EXL CA N SING N N 17 EXL C01 H1 SING N N 18 EXL C01 H12 SING N N 19 EXL C01 H3 SING N N 20 EXL C03 H4 SING N N 21 EXL C05 H5 SING N N 22 EXL C05 H6 SING N N 23 EXL CA HA SING N N 24 EXL C12 H8 SING N N 25 EXL C13 H9 SING N N 26 EXL C14 H10 SING N N 27 EXL C15 H11 SING N N 28 EXL N H SING N N 29 EXL N H2 SING N N 30 EXL 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 EXL InChI InChI 1.03 "InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1" EXL InChIKey InChI 1.03 ZADWXFSZEAPBJS-JTQLQIEISA-N EXL SMILES_CANONICAL CACTVS 3.385 "Cn1cc(C[C@H](N)C(O)=O)c2ccccc12" EXL SMILES CACTVS 3.385 "Cn1cc(C[CH](N)C(O)=O)c2ccccc12" EXL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1cccc2)C[C@@H](C(=O)O)N" EXL SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1cccc2)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id EXL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-(1-methylindol-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 EXL "Create component" 2020-02-14 PDBJ EXL "Initial release" 2020-07-08 RCSB EXL "Other modification" 2020-12-16 PDBE EXL "Modify synonyms" 2021-03-01 PDBE EXL "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EXL _pdbx_chem_comp_synonyms.name "(2S)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #