data_E9M # _chem_comp.id E9M _chem_comp.name N-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-14 _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 E9M _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 6BVW _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 E9M N N1 N 0 1 N N N Y Y N -4.254 -3.072 3.441 -1.332 1.190 -0.523 N E9M 1 E9M CA C1 C 0 1 N N S Y N N -3.260 -2.168 2.873 -1.864 -0.147 -0.230 CA E9M 2 E9M CG C2 C 0 1 Y N N N N N -3.958 -0.716 4.823 0.370 -1.046 0.357 CG E9M 3 E9M CD1 C3 C 0 1 Y N N N N N -4.434 -1.417 5.895 0.830 -2.180 -0.196 CD1 E9M 4 E9M CD2 C4 C 0 1 Y N N N N N -4.738 0.483 4.747 1.481 -0.091 0.363 CD2 E9M 5 E9M CE2 C5 C 0 1 Y N N N N N -5.666 0.443 5.805 2.573 -0.762 -0.217 CE2 E9M 6 E9M C C6 C 0 1 N N N Y N Y -2.036 -2.941 2.392 -3.294 -0.028 0.232 C E9M 7 E9M O O1 O 0 1 N N N Y N Y -1.277 -3.483 3.197 -3.677 0.992 0.754 O E9M 8 E9M CB C7 C 0 1 N N N N N N -2.844 -1.121 3.905 -1.025 -0.801 0.869 CB E9M 9 E9M CE3 C8 C 0 1 Y N N N N N -4.739 1.587 3.890 1.625 1.228 0.798 CE3 E9M 10 E9M NE1 N2 N 0 1 Y N N N N N -5.461 -0.726 6.490 2.145 -2.029 -0.545 NE1 E9M 11 E9M CZ3 C9 C 0 1 Y N N N N N -5.654 2.599 4.112 2.828 1.861 0.658 CZ3 E9M 12 E9M CZ2 C10 C 0 1 Y N N N N N -6.587 1.464 6.027 3.789 -0.098 -0.349 CZ2 E9M 13 E9M CH2 C11 C 0 1 Y N N N N N -6.566 2.533 5.172 3.909 1.203 0.086 CH2 E9M 14 E9M CN2 C12 C 0 1 N N N N N N -3.809 -4.218 4.243 -1.731 1.634 -1.866 CN2 E9M 15 E9M OXT O2 O 0 1 N Y N Y N Y -2.143 -3.432 1.120 -4.141 -1.056 0.064 OXT E9M 16 E9M H H1 H 0 1 N Y N Y Y N -4.849 -2.521 4.026 -1.620 1.856 0.178 H E9M 17 E9M HA H3 H 0 1 N N N Y N N -3.699 -1.646 2.010 -1.824 -0.760 -1.131 HA E9M 18 E9M HD1 H4 H 0 1 N N N N N N -4.058 -2.374 6.226 0.249 -3.078 -0.343 HD1 E9M 19 E9M HB3 H5 H 0 1 N N N N N N -2.025 -1.535 4.512 -0.984 -0.140 1.735 HB3 E9M 20 E9M HB2 H6 H 0 1 N N N N N N -2.489 -0.227 3.371 -1.479 -1.749 1.157 HB2 E9M 21 E9M HE3 H7 H 0 1 N N N N N N -4.039 1.648 3.070 0.789 1.746 1.243 HE3 E9M 22 E9M HE1 H8 H 0 1 N N N N N N -5.976 -1.027 7.293 2.693 -2.712 -0.961 HE1 E9M 23 E9M HZ3 H9 H 0 1 N N N N N N -5.666 3.456 3.456 2.939 2.881 0.995 HZ3 E9M 24 E9M HZ2 H10 H 0 1 N N N N N N -7.292 1.414 6.844 4.636 -0.601 -0.792 HZ2 E9M 25 E9M HH2 H11 H 0 1 N N N N N N -7.267 3.341 5.318 4.853 1.717 -0.018 HH2 E9M 26 E9M HN3 H12 H 0 1 N N N N N N -4.685 -4.787 4.588 -1.397 2.659 -2.024 HN3 E9M 27 E9M HN1 H13 H 0 1 N N N N N N -3.168 -4.868 3.629 -1.276 0.984 -2.613 HN1 E9M 28 E9M HN2 H14 H 0 1 N N N N N N -3.240 -3.858 5.113 -2.816 1.587 -1.956 HN2 E9M 29 E9M HXT H15 H 0 1 N Y N Y N Y -1.572 -4.185 1.022 -5.048 -0.932 0.376 HXT E9M 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 E9M C CA SING N N 1 E9M C O DOUB N N 2 E9M CA N SING N N 3 E9M CA CB SING N N 4 E9M N CN2 SING N N 5 E9M CE3 CZ3 DOUB Y N 6 E9M CE3 CD2 SING Y N 7 E9M CB CG SING N N 8 E9M CZ3 CH2 SING Y N 9 E9M CD2 CG SING Y N 10 E9M CD2 CE2 DOUB Y N 11 E9M CG CD1 DOUB Y N 12 E9M CH2 CZ2 DOUB Y N 13 E9M CE2 CZ2 SING Y N 14 E9M CE2 NE1 SING Y N 15 E9M CD1 NE1 SING Y N 16 E9M C OXT SING N N 17 E9M N H SING N N 18 E9M CA HA SING N N 19 E9M CD1 HD1 SING N N 20 E9M CB HB3 SING N N 21 E9M CB HB2 SING N N 22 E9M CE3 HE3 SING N N 23 E9M NE1 HE1 SING N N 24 E9M CZ3 HZ3 SING N N 25 E9M CZ2 HZ2 SING N N 26 E9M CH2 HH2 SING N N 27 E9M CN2 HN3 SING N N 28 E9M CN2 HN1 SING N N 29 E9M CN2 HN2 SING N N 30 E9M 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 E9M SMILES ACDLabs 12.01 "N(C)C(Cc1cnc2c1cccc2)C(=O)O" E9M InChI InChI 1.03 "InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1" E9M InChIKey InChI 1.03 CZCIKBSVHDNIDH-NSHDSACASA-N E9M SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" E9M SMILES CACTVS 3.385 "CN[CH](Cc1c[nH]c2ccccc12)C(O)=O" E9M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O" E9M SMILES "OpenEye OEToolkits" 1.7.6 "CNC(Cc1c[nH]c2c1cccc2)C(=O)O" # 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 E9M "SYSTEMATIC NAME" ACDLabs 12.01 N-methyl-L-tryptophan E9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-(1H-indol-3-yl)-2-(methylamino)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 E9M "Create component" 2017-12-14 RCSB E9M "Modify atom id" 2018-12-10 RCSB E9M "Initial release" 2018-12-19 RCSB E9M "Modify one letter code" 2018-12-19 RCSB E9M "Modify backbone" 2023-11-03 PDBE #