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 
# 
