data_D0Q
# 
_chem_comp.id                                    D0Q 
_chem_comp.name                                  5-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                     2017-12-15 
_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                     D0Q 
_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        6F9K 
_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 
D0Q C4   C4   C 0 1 Y N N N N N 1.348  10.445 100.798 1.120  -0.335 0.236  C4   D0Q 1  
D0Q C5   C5   C 0 1 Y N N N N N 0.530  9.312  101.023 2.101  -1.275 -0.127 C5   D0Q 2  
D0Q C6   C6   C 0 1 Y N N N N N -0.480 9.321  101.978 3.405  -0.847 -0.353 C6   D0Q 3  
D0Q CA   C11  C 0 1 N N S Y N N 4.508  11.000 100.147 -2.190 -0.020 -0.451 C11  D0Q 4  
D0Q C7   C7   C 0 1 Y N N N N N -0.804 10.545 102.607 3.720  0.487  -0.219 C7   D0Q 5  
D0Q C8   C8   C 0 1 Y N N N N N 2.029  8.824  99.462  0.162  -2.377 0.147  C8   D0Q 6  
D0Q C9   C9   C 0 1 Y N N N N N 2.141  10.013 99.876  -0.123 -1.091 0.404  C9   D0Q 7  
D0Q C10  C10  C 0 1 N N N N N N 3.243  10.912 99.275  -1.467 -0.531 0.796  C10  D0Q 8  
D0Q C    C12  C 0 1 N N N Y N Y 5.440  9.819  99.876  -3.580 0.426  -0.078 C12  D0Q 9  
D0Q N1   N1   N 0 1 Y N N N N N 1.009  8.251  100.154 1.485  -2.506 -0.176 N1   D0Q 10 
D0Q N    N2   N 0 1 N N N Y Y N 5.251  12.238 99.900  -1.448 1.113  -1.018 N2   D0Q 11 
D0Q C3   C3   C 0 1 Y N N N N N 1.113  11.598 101.461 1.461  1.013  0.365  C3   D0Q 12 
D0Q C1   C1   C 0 1 N N N N N N -0.300 12.980 103.041 3.116  2.867  0.278  C1   D0Q 13 
D0Q C2   C2   C 0 1 Y N N N N N 0.075  11.647 102.392 2.748  1.412  0.139  C2   D0Q 14 
D0Q O    O1   O 0 1 N N N Y N Y 6.470  9.939  99.147  -3.816 1.600  0.082  O1   D0Q 15 
D0Q OXT  O2   O 0 1 N N N Y N Y 5.170  8.717  100.426 -4.558 -0.481 0.076  O2   D0Q 16 
D0Q H61  H61  H 0 1 N N N N N N -1.006 8.413  102.234 4.168  -1.559 -0.631 H61  D0Q 17 
D0Q HA   H111 H 0 0 N N N Y N N 4.202  10.966 101.203 -2.251 -0.820 -1.189 H111 D0Q 18 
D0Q H71  H71  H 0 1 N N N N N N -1.683 10.642 103.226 4.733  0.818  -0.395 H71  D0Q 19 
D0Q H81  H81  H 0 1 N N N N N N 2.631  8.351  98.700  -0.549 -3.190 0.187  H81  D0Q 20 
D0Q H102 H102 H 0 0 N N N N N N 3.525  10.507 98.292  -1.327 0.291  1.498  H102 D0Q 21 
D0Q H101 H101 H 0 0 N N N N N N 2.835  11.926 99.150  -2.062 -1.313 1.267  H101 D0Q 22 
D0Q H1   H1   H 0 1 N N N N N N 0.667  7.314  100.082 1.925  -3.340 -0.402 H1   D0Q 23 
D0Q H2   H2   H 0 1 N N N Y Y N 6.064  12.261 100.482 -1.378 1.869  -0.353 H2   D0Q 24 
D0Q H    H21  H 0 1 N N N Y Y N 5.527  12.275 98.940  -0.535 0.825  -1.336 H21  D0Q 25 
D0Q H31  H31  H 0 1 N N N N N N 1.721  12.471 101.273 0.710  1.738  0.643  H31  D0Q 26 
D0Q H11  H11  H 0 1 N N N N N N -0.995 13.525 102.385 3.426  3.066  1.304  H11  D0Q 27 
D0Q H13  H13  H 0 1 N N N N N N -0.782 12.792 104.012 3.935  3.101  -0.401 H13  D0Q 28 
D0Q H12  H12  H 0 1 N N N N N N 0.608  13.582 103.193 2.252  3.485  0.033  H12  D0Q 29 
D0Q HXT  H3   H 0 1 N N N Y N Y 5.834  8.077  100.197 -5.433 -0.147 0.316  H3   D0Q 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 
D0Q O   C    DOUB N N 1  
D0Q C10 C9   SING N N 2  
D0Q C10 CA   SING N N 3  
D0Q C8  C9   DOUB Y N 4  
D0Q C8  N1   SING Y N 5  
D0Q C9  C4   SING Y N 6  
D0Q C   CA   SING N N 7  
D0Q C   OXT  SING N N 8  
D0Q N   CA   SING N N 9  
D0Q N1  C5   SING Y N 10 
D0Q C4  C5   DOUB Y N 11 
D0Q C4  C3   SING Y N 12 
D0Q C5  C6   SING Y N 13 
D0Q C3  C2   DOUB Y N 14 
D0Q C6  C7   DOUB Y N 15 
D0Q C2  C7   SING Y N 16 
D0Q C2  C1   SING N N 17 
D0Q C6  H61  SING N N 18 
D0Q CA  HA   SING N N 19 
D0Q C7  H71  SING N N 20 
D0Q C8  H81  SING N N 21 
D0Q C10 H102 SING N N 22 
D0Q C10 H101 SING N N 23 
D0Q N1  H1   SING N N 24 
D0Q N   H2   SING N N 25 
D0Q N   H    SING N N 26 
D0Q C3  H31  SING N N 27 
D0Q C1  H11  SING N N 28 
D0Q C1  H13  SING N N 29 
D0Q C1  H12  SING N N 30 
D0Q 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 
D0Q InChI            InChI                1.03  "InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1" 
D0Q InChIKey         InChI                1.03  HUNCSWANZMJLPM-JTQLQIEISA-N                                                                                      
D0Q SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1"                                                                             
D0Q SMILES           CACTVS               3.385 "Cc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1"                                                                              
D0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N"                                                                          
D0Q SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           D0Q 
_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-(5-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 
D0Q "Create component" 2017-12-15 EBI  
D0Q "Initial release"  2019-01-30 RCSB 
D0Q "Modify backbone"  2023-11-03 PDBE 
# 
