data_A1BNJ
# 
_chem_comp.id                                    A1BNJ 
_chem_comp.name                                  "methyl 7-methyl-L-tryptophanate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 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                     2025-01-02 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        232.278 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     A1BNJ 
_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        9MP1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1BNJ CE3 C1  C 0 1 Y N N N N N 7.521  -5.972 16.367 -1.509 1.525  -0.523 C9  A1BNJ 1  
A1BNJ CD2 C2  C 0 1 Y N N N N N 7.035  -6.287 17.638 -1.373 0.147  -0.347 C8  A1BNJ 2  
A1BNJ CE2 C3  C 0 1 Y N N N N N 5.679  -6.254 17.937 -2.495 -0.632 -0.010 C7  A1BNJ 3  
A1BNJ CZ3 C4  C 0 1 Y N N N N N 6.612  -5.616 15.379 -2.732 2.112  -0.360 C10 A1BNJ 4  
A1BNJ CG  C5  C 0 1 Y N N N N N 7.711  -6.656 18.785 -0.246 -0.785 -0.434 C5  A1BNJ 5  
A1BNJ CD1 C6  C 0 1 Y N N N N N 6.749  -6.856 19.760 -0.725 -2.008 -0.158 C6  A1BNJ 6  
A1BNJ NE1 N1  N 0 1 Y N N N N N 5.527  -6.607 19.224 -2.067 -1.936 0.098  N1  A1BNJ 7  
A1BNJ CA  C8  C 0 1 N N S N Y N 9.744  -6.455 20.279 1.909  0.009  0.502  C3  A1BNJ 8  
A1BNJ CB  C9  C 0 1 N N N N N N 9.209  -6.826 18.910 1.182  -0.436 -0.769 C4  A1BNJ 9  
A1BNJ N   N2  N 0 1 N N N Y Y N 9.307  -5.132 20.565 1.311  1.255  0.998  N   A1BNJ 10 
A1BNJ CH2 C14 C 0 1 Y N N N N N 5.240  -5.592 15.674 -3.841 1.349  -0.022 C11 A1BNJ 11 
A1BNJ C14 C15 C 0 1 N N N N N N 13.332 -7.434 20.917 5.597  -0.505 -0.189 C14 A1BNJ 12 
A1BNJ CZ2 C16 C 0 1 Y N N N N N 4.779  -5.907 16.947 -3.732 -0.014 0.145  C12 A1BNJ 13 
A1BNJ C   C17 C 0 1 N N N N Y Y 11.241 -6.385 20.305 3.366  0.240  0.191  C13 A1BNJ 14 
A1BNJ OXT O2  O 0 1 N N N N Y Y 11.839 -5.307 20.295 3.775  1.362  0.013  O1  A1BNJ 15 
A1BNJ O   O3  O 0 1 N N N N Y Y 12.022 -7.585 20.356 4.209  -0.802 0.113  O   A1BNJ 16 
A1BNJ C61 C62 C 0 1 N N N N N N 3.313  -5.865 17.260 -4.944 -0.830 0.512  C61 A1BNJ 17 
A1BNJ HE3 H1  H 0 1 N N N N N N 8.580  -6.005 16.157 -0.649 2.125  -0.781 H1  A1BNJ 18 
A1BNJ HZ3 H2  H 0 1 N N N N N N 6.959  -5.359 14.389 -2.835 3.180  -0.488 H2  A1BNJ 19 
A1BNJ HD1 H3  H 0 1 N N N N N N 6.939  -7.160 20.779 -0.138 -2.915 -0.141 H3  A1BNJ 20 
A1BNJ HE1 H4  H 0 1 N N N N N N 4.655  -6.675 19.709 -2.633 -2.692 0.321  H4  A1BNJ 21 
A1BNJ HA  H5  H 0 1 N N N N Y N 9.382  -7.170 21.032 1.818  -0.766 1.263  H5  A1BNJ 22 
A1BNJ HB2 H6  H 0 1 N N N N N N 9.458  -7.879 18.712 1.681  -1.310 -1.186 H6  A1BNJ 23 
A1BNJ HB3 H7  H 0 1 N N N N N N 9.697  -6.186 18.160 1.196  0.374  -1.498 H7  A1BNJ 24 
A1BNJ H   H10 H 0 1 N N N Y Y N 9.645  -4.856 21.465 1.383  1.990  0.310  H10 A1BNJ 25 
A1BNJ HH2 H12 H 0 1 N N N N N N 4.533  -5.325 14.902 -4.801 1.828  0.103  H12 A1BNJ 26 
A1BNJ H13 H13 H 0 1 N N N N N N 13.848 -8.405 20.911 5.660  -0.005 -1.155 H13 A1BNJ 27 
A1BNJ H14 H14 H 0 1 N N N N N N 13.906 -6.711 20.319 6.007  0.146  0.584  H14 A1BNJ 28 
A1BNJ H15 H15 H 0 1 N N N N N N 13.248 -7.069 21.951 6.168  -1.433 -0.223 H15 A1BNJ 29 
A1BNJ H82 H82 H 0 1 N N N N N N 2.867  -6.851 17.062 -5.444 -1.166 -0.397 H82 A1BNJ 30 
A1BNJ H83 H83 H 0 1 N N N N N N 3.172  -5.605 18.319 -4.636 -1.696 1.098  H83 A1BNJ 31 
A1BNJ H84 H84 H 0 1 N N N N N N 2.825  -5.108 16.628 -5.630 -0.219 1.099  H84 A1BNJ 32 
A1BNJ H2  H8  H 0 1 N Y N Y Y N 9.661  -4.506 19.870 0.351  1.110  1.274  H8  A1BNJ 33 
# 
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 
A1BNJ CZ3 CH2 DOUB Y N 1  
A1BNJ CZ3 CE3 SING Y N 2  
A1BNJ CH2 CZ2 SING Y N 3  
A1BNJ CE3 CD2 DOUB Y N 4  
A1BNJ CZ2 C61 SING N N 5  
A1BNJ CZ2 CE2 DOUB Y N 6  
A1BNJ CD2 CE2 SING Y N 7  
A1BNJ CD2 CG  SING Y N 8  
A1BNJ CE2 NE1 SING Y N 9  
A1BNJ CG  CB  SING N N 10 
A1BNJ CG  CD1 DOUB Y N 11 
A1BNJ CB  CA  SING N N 12 
A1BNJ NE1 CD1 SING Y N 13 
A1BNJ CA  C   SING N N 14 
A1BNJ CA  N   SING N N 15 
A1BNJ OXT C   DOUB N N 16 
A1BNJ C   O   SING N N 17 
A1BNJ O   C14 SING N N 18 
A1BNJ CE3 HE3 SING N N 19 
A1BNJ CZ3 HZ3 SING N N 20 
A1BNJ CD1 HD1 SING N N 21 
A1BNJ NE1 HE1 SING N N 22 
A1BNJ CA  HA  SING N N 23 
A1BNJ CB  HB2 SING N N 24 
A1BNJ CB  HB3 SING N N 25 
A1BNJ N   H   SING N N 26 
A1BNJ CH2 HH2 SING N N 27 
A1BNJ C14 H13 SING N N 28 
A1BNJ C14 H14 SING N N 29 
A1BNJ C14 H15 SING N N 30 
A1BNJ C61 H82 SING N N 31 
A1BNJ C61 H83 SING N N 32 
A1BNJ C61 H84 SING N N 33 
A1BNJ N   H2  SING N N 34 
# 
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 
A1BNJ SMILES           ACDLabs              14.52   "O=C(OC)C(N)Cc1c[NH]c2c(C)cccc21"                                                                           
A1BNJ InChI            InChI                1.06    "InChI=1S/C13H16N2O2/c1-8-4-3-5-10-9(7-15-12(8)10)6-11(14)13(16)17-2/h3-5,7,11,15H,6,14H2,1-2H3/t11-/m0/s1" 
A1BNJ InChIKey         InChI                1.06    MQKLKLOWWSDPDX-NSHDSACASA-N                                                                                 
A1BNJ SMILES_CANONICAL CACTVS               3.385   "COC(=O)[C@@H](N)Cc1c[nH]c2c(C)cccc12"                                                                      
A1BNJ SMILES           CACTVS               3.385   "COC(=O)[CH](N)Cc1c[nH]c2c(C)cccc12"                                                                        
A1BNJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc2c1[nH]cc2C[C@@H](C(=O)OC)N"                                                                        
A1BNJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc2c1[nH]cc2CC(C(=O)OC)N"                                                                             
# 
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 
A1BNJ "SYSTEMATIC NAME" ACDLabs              14.52   "methyl 7-methyl-L-tryptophanate"                                 
A1BNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "methyl (2~{S})-2-azanyl-3-(7-methyl-1~{H}-indol-3-yl)propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BNJ "Create component" 2025-01-02 RCSB 
A1BNJ "Initial release"  2025-04-30 RCSB 
# 
