data_A1BNB
# 
_chem_comp.id                                    A1BNB 
_chem_comp.name                                  "methyl 5-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                     A1BNB 
_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        9MOZ 
_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 
A1BNB CH2 C1  C 0 1 Y N N N N N 20.347 17.563 19.210 -4.084 0.493  0.174  C11 A1BNB 1  
A1BNB CD1 C2  C 0 1 Y N N N N N 20.351 17.471 14.658 -0.526 -2.378 -0.131 C6  A1BNB 2  
A1BNB CD2 C3  C 0 1 Y N N N N N 19.733 18.318 16.612 -1.479 -0.334 -0.239 C8  A1BNB 3  
A1BNB CA  C4  C 0 1 N N S N Y N 17.291 19.558 14.836 1.821  -0.030 0.513  C3  A1BNB 4  
A1BNB CZ3 C5  C 0 1 Y N N N N N 19.511 18.658 18.985 -3.104 1.416  -0.167 C10 A1BNB 5  
A1BNB CB  C6  C 0 1 N N N N N N 18.786 19.517 14.474 1.118  -0.536 -0.748 C4  A1BNB 6  
A1BNB CE2 C8  C 0 1 Y N N N N N 20.565 17.228 16.830 -2.467 -1.272 0.112  C7  A1BNB 7  
A1BNB CE3 C9  C 0 1 Y N N N N N 19.201 19.040 17.680 -1.815 1.014  -0.373 C9  A1BNB 8  
A1BNB NE1 N1  N 0 1 Y N N N N N 20.922 16.732 15.637 -1.855 -2.504 0.170  N1  A1BNB 9  
A1BNB CG  C11 C 0 1 Y N N N N N 19.585 18.475 15.237 -0.233 -1.092 -0.380 C5  A1BNB 10 
A1BNB OXT O4  O 0 1 N N N N Y Y 15.404 20.818 14.182 3.460  1.588  0.011  O1  A1BNB 11 
A1BNB O   O8  O 0 1 N N N N Y Y 17.371 21.648 13.311 4.196  -0.496 0.025  O   A1BNB 12 
A1BNB C14 C18 C 0 1 N N N N N N 17.137 23.046 13.480 5.518  0.003  -0.311 C14 A1BNB 13 
A1BNB N   N2  N 0 1 N N N Y Y N 16.505 18.338 14.639 1.072  1.105  1.069  N   A1BNB 14 
A1BNB C   C19 C 0 1 N N N N Y Y 16.616 20.688 14.104 3.219  0.414  0.165  C13 A1BNB 15 
A1BNB CZ2 C20 C 0 1 Y N N N N N 20.874 16.849 18.134 -3.774 -0.841 0.317  C12 A1BNB 16 
A1BNB CM1 C43 C 0 1 N N N N N N 18.944 19.421 20.156 -3.466 2.872  -0.312 C61 A1BNB 17 
A1BNB HH2 H1  H 0 1 N N N N N N 20.587 17.268 20.221 -5.099 0.826  0.334  H1  A1BNB 18 
A1BNB HD1 H2  H 0 1 N N N N N N 20.471 17.307 13.597 0.182  -3.193 -0.162 H2  A1BNB 19 
A1BNB HA  H3  H 0 1 N N N N Y N 17.241 19.804 15.907 1.868  -0.831 1.250  H3  A1BNB 20 
A1BNB HB2 H4  H 0 1 N N N N N N 18.874 19.300 13.399 0.993  0.289  -1.450 H4  A1BNB 21 
A1BNB HB3 H5  H 0 1 N N N N N N 19.219 20.506 14.685 1.720  -1.318 -1.210 H5  A1BNB 22 
A1BNB HE3 H7  H 0 1 N N N N N N 18.555 19.887 17.498 -1.058 1.737  -0.638 H7  A1BNB 23 
A1BNB HE1 H8  H 0 1 N N N N N N 21.516 15.941 15.493 -2.301 -3.338 0.386  H8  A1BNB 24 
A1BNB H17 H17 H 0 1 N N N N N N 17.793 23.613 12.803 5.475  0.535  -1.261 H17 A1BNB 25 
A1BNB H18 H18 H 0 1 N N N N N N 16.086 23.273 13.247 5.859  0.682  0.470  H18 A1BNB 26 
A1BNB H19 H19 H 0 1 N N N N N N 17.351 23.330 14.521 6.212  -0.833 -0.394 H19 A1BNB 27 
A1BNB H   H20 H 0 1 N N N Y Y N 16.942 17.578 15.120 1.015  1.862  0.405  H20 A1BNB 28 
A1BNB HZ2 H21 H 0 1 N N N N N N 21.521 16.003 18.312 -4.542 -1.550 0.587  H21 A1BNB 29 
A1BNB H50 H50 H 0 1 N N N N N N 17.982 18.978 20.452 -3.348 3.373  0.648  H50 A1BNB 30 
A1BNB H51 H51 H 0 1 N N N N N N 19.646 19.370 21.001 -2.811 3.337  -1.048 H51 A1BNB 31 
A1BNB H52 H52 H 0 1 N N N N N N 18.791 20.472 19.869 -4.501 2.957  -0.642 H52 A1BNB 32 
A1BNB H2  H6  H 0 1 N Y N Y Y N 15.582 18.474 15.000 0.153  0.818  1.371  H6  A1BNB 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 
A1BNB O   C14 SING N N 1  
A1BNB O   C   SING N N 2  
A1BNB C   OXT DOUB N N 3  
A1BNB C   CA  SING N N 4  
A1BNB CB  CA  SING N N 5  
A1BNB CB  CG  SING N N 6  
A1BNB N   CA  SING N N 7  
A1BNB CD1 CG  DOUB Y N 8  
A1BNB CD1 NE1 SING Y N 9  
A1BNB CG  CD2 SING Y N 10 
A1BNB NE1 CE2 SING Y N 11 
A1BNB CD2 CE2 DOUB Y N 12 
A1BNB CD2 CE3 SING Y N 13 
A1BNB CE2 CZ2 SING Y N 14 
A1BNB CE3 CZ3 DOUB Y N 15 
A1BNB CZ2 CH2 DOUB Y N 16 
A1BNB CZ3 CH2 SING Y N 17 
A1BNB CZ3 CM1 SING N N 18 
A1BNB CH2 HH2 SING N N 19 
A1BNB CD1 HD1 SING N N 20 
A1BNB CA  HA  SING N N 21 
A1BNB CB  HB2 SING N N 22 
A1BNB CB  HB3 SING N N 23 
A1BNB CE3 HE3 SING N N 24 
A1BNB NE1 HE1 SING N N 25 
A1BNB C14 H17 SING N N 26 
A1BNB C14 H18 SING N N 27 
A1BNB C14 H19 SING N N 28 
A1BNB N   H   SING N N 29 
A1BNB CZ2 HZ2 SING N N 30 
A1BNB CM1 H50 SING N N 31 
A1BNB CM1 H51 SING N N 32 
A1BNB CM1 H52 SING N N 33 
A1BNB 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 
A1BNB SMILES           ACDLabs              14.52   "O=C(OC)C(N)Cc1c[NH]c2ccc(C)cc21"                                                                           
A1BNB InChI            InChI                1.06    "InChI=1S/C13H16N2O2/c1-8-3-4-12-10(5-8)9(7-15-12)6-11(14)13(16)17-2/h3-5,7,11,15H,6,14H2,1-2H3/t11-/m0/s1" 
A1BNB InChIKey         InChI                1.06    MNJWYOVJMKMIFA-NSHDSACASA-N                                                                                 
A1BNB SMILES_CANONICAL CACTVS               3.385   "COC(=O)[C@@H](N)Cc1c[nH]c2ccc(C)cc12"                                                                      
A1BNB SMILES           CACTVS               3.385   "COC(=O)[CH](N)Cc1c[nH]c2ccc(C)cc12"                                                                        
A1BNB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)OC)N"                                                                    
A1BNB SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1)c(c[nH]2)CC(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 
A1BNB "SYSTEMATIC NAME" ACDLabs              14.52   "methyl 5-methyl-L-tryptophanate"                                 
A1BNB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "methyl (2~{S})-2-azanyl-3-(5-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 
A1BNB "Create component" 2025-01-02 RCSB 
A1BNB "Initial release"  2025-04-30 RCSB 
# 
