data_E95 # _chem_comp.id E95 _chem_comp.name 7-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 2018-03-06 _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 E95 _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 6FWA _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 E95 C10 C10 C 0 1 Y N N N N N 49.353 27.304 -17.488 2.313 -2.151 -0.344 C10 E95 1 E95 N01 N01 N 0 1 Y N N N N N 50.159 29.415 -14.080 1.764 1.917 0.097 N01 E95 2 E95 C02 C02 C 0 1 Y N N N N N 49.262 30.364 -14.096 0.428 2.028 -0.176 C02 E95 3 E95 C03 C03 C 0 1 Y N N N N N 48.479 30.230 -15.231 -0.084 0.819 -0.453 C03 E95 4 E95 C04 C04 C 0 1 Y N N N N N 48.976 29.097 -15.908 1.013 -0.146 -0.349 C04 E95 5 E95 C05 C05 C 0 1 Y N N N N N 50.015 28.635 -15.147 2.154 0.600 0.000 C05 E95 6 E95 C06 C06 C 0 1 Y N N N N N 50.735 27.511 -15.547 3.369 -0.055 0.173 C06 E95 7 E95 C07 C07 C 0 1 N N N N N N 51.896 27.032 -14.682 4.602 0.727 0.546 C07 E95 8 E95 C08 C08 C 0 1 Y N N N N N 50.404 26.847 -16.710 3.442 -1.419 0.001 C08 E95 9 E95 C09 C09 C 0 1 Y N N N N N 48.640 28.420 -17.090 1.110 -1.528 -0.518 C09 E95 10 E95 C11 C11 C 0 1 N N N N N N 47.309 31.144 -15.613 -1.517 0.512 -0.805 C11 E95 11 E95 CA C12 C 0 1 N N S Y N N 47.185 31.442 -17.099 -2.274 0.095 0.458 C12 E95 12 E95 N N13 N 0 1 N N N Y Y N 48.381 31.037 -17.804 -1.720 -1.167 0.967 N13 E95 13 E95 C C14 C 0 1 N N N Y N Y 46.964 32.924 -17.292 -3.733 -0.093 0.130 C14 E95 14 E95 O O15 O 0 1 N N N Y N Y 46.354 33.356 -18.294 -4.174 -1.204 -0.049 O15 E95 15 E95 OXT OXT O 0 1 N N N Y N Y 47.398 33.714 -16.434 -4.543 0.973 0.037 OXT E95 16 E95 H1 H1 H 0 1 N N N N N N 49.092 26.791 -18.402 2.388 -3.220 -0.479 H1 E95 17 E95 H16 H2 H 0 1 N N N N N N 50.852 29.293 -13.370 2.350 2.656 0.325 H2 E95 18 E95 H3 H3 H 0 1 N N N N N N 49.149 31.131 -13.344 -0.131 2.952 -0.169 H3 E95 19 E95 H4 H4 H 0 1 N N N N N N 52.824 27.524 -15.008 4.685 0.779 1.632 H4 E95 20 E95 H5 H5 H 0 1 N N N N N N 51.697 27.284 -13.630 5.484 0.232 0.138 H5 E95 21 E95 H6 H6 H 0 1 N N N N N N 52.004 25.942 -14.784 4.531 1.735 0.139 H6 E95 22 E95 H7 H7 H 0 1 N N N N N N 50.962 25.974 -17.013 4.386 -1.926 0.136 H7 E95 23 E95 H8 H8 H 0 1 N N N N N N 47.818 28.773 -17.694 0.236 -2.104 -0.786 H8 E95 24 E95 H9 H9 H 0 1 N N N N N N 47.435 32.099 -15.083 -1.985 1.399 -1.232 H9 E95 25 E95 H10 H10 H 0 1 N N N N N N 46.377 30.662 -15.283 -1.547 -0.301 -1.531 H10 E95 26 E95 HA H11 H 0 1 N N N Y N N 46.316 30.898 -17.498 -2.170 0.870 1.217 H11 E95 27 E95 H2 H12 H 0 1 N N N Y Y N 48.528 30.056 -17.676 -2.160 -1.430 1.836 H12 E95 28 E95 H H13 H 0 1 N N N Y Y N 48.276 31.234 -18.779 -1.805 -1.902 0.281 H13 E95 29 E95 HXT H15 H 0 1 N N N Y N Y 47.185 34.605 -16.686 -5.471 0.802 -0.176 H15 E95 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 E95 O C DOUB N N 1 E95 N CA SING N N 2 E95 C10 C09 DOUB Y N 3 E95 C10 C08 SING Y N 4 E95 C CA SING N N 5 E95 C OXT SING N N 6 E95 CA C11 SING N N 7 E95 C09 C04 SING Y N 8 E95 C08 C06 DOUB Y N 9 E95 C04 C03 SING Y N 10 E95 C04 C05 DOUB Y N 11 E95 C11 C03 SING N N 12 E95 C06 C05 SING Y N 13 E95 C06 C07 SING N N 14 E95 C03 C02 DOUB Y N 15 E95 C05 N01 SING Y N 16 E95 C02 N01 SING Y N 17 E95 C10 H1 SING N N 18 E95 N01 H16 SING N N 19 E95 C02 H3 SING N N 20 E95 C07 H4 SING N N 21 E95 C07 H5 SING N N 22 E95 C07 H6 SING N N 23 E95 C08 H7 SING N N 24 E95 C09 H8 SING N N 25 E95 C11 H9 SING N N 26 E95 C11 H10 SING N N 27 E95 CA HA SING N N 28 E95 N H2 SING N N 29 E95 N H SING N N 30 E95 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 E95 InChI InChI 1.03 "InChI=1S/C12H14N2O2/c1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1" E95 InChIKey InChI 1.03 KBOZNJNHBBROHM-JTQLQIEISA-N E95 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12" E95 SMILES CACTVS 3.385 "Cc1cccc2c(C[CH](N)C(O)=O)c[nH]c12" E95 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc2c1[nH]cc2C[C@@H](C(=O)O)N" E95 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc2c1[nH]cc2CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id E95 _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-(7-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 E95 "Create component" 2018-03-06 EBI E95 "Other modification" 2018-04-21 EBI E95 "Initial release" 2019-02-13 RCSB E95 "Modify backbone" 2023-11-03 PDBE #