data_A1EJL
# 
_chem_comp.id                                    A1EJL 
_chem_comp.name                                  "(3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid" 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_chem_comp.pdbx_modified_date                    2026-05-01 
_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                        177.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJL 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1EJL O10 O1  O 0 1 N N N N N Y ? ? ? 3.337  0.382  0.886  O10 A1EJL 1  
A1EJL N14 N1  N 0 1 N N N Y N N ? ? ? 0.968  1.399  0.240  N14 A1EJL 2  
A1EJL C35 C1  C 0 1 N N N N N N ? ? ? -0.334 1.829  -0.279 C35 A1EJL 3  
A1EJL C36 C2  C 0 1 Y N N N N N ? ? ? -1.354 0.732  -0.121 C36 A1EJL 4  
A1EJL C37 C3  C 0 1 Y N N N N N ? ? ? -2.698 1.063  -0.208 C37 A1EJL 5  
A1EJL C38 C4  C 0 1 Y N N N N N ? ? ? -3.667 0.089  -0.072 C38 A1EJL 6  
A1EJL C39 C5  C 0 1 Y N N N N N ? ? ? -3.296 -1.224 0.150  C39 A1EJL 7  
A1EJL C40 C6  C 0 1 Y N N N N N ? ? ? -1.959 -1.555 0.238  C40 A1EJL 8  
A1EJL C41 C7  C 0 1 Y N N N N N ? ? ? -0.985 -0.577 0.104  C41 A1EJL 9  
A1EJL C42 C8  C 0 1 N N N N N N ? ? ? 0.462  -0.984 0.212  C42 A1EJL 10 
A1EJL C43 C9  C 0 1 N N R N Y N ? ? ? 1.357  0.114  -0.364 C43 A1EJL 11 
A1EJL C44 C10 C 0 1 N N N N N Y ? ? ? 2.798  -0.183 -0.036 C44 A1EJL 12 
A1EJL O1  O2  O 0 1 N Y N N N Y ? ? ? 3.482  -1.076 -0.769 O1  A1EJL 13 
A1EJL H1  H1  H 0 1 N Y N Y N N ? ? ? 0.953  1.335  1.247  H1  A1EJL 14 
A1EJL H3  H3  H 0 1 N N N N N N ? ? ? -0.666 2.711  0.270  H3  A1EJL 15 
A1EJL H4  H4  H 0 1 N N N N N N ? ? ? -0.236 2.079  -1.335 H4  A1EJL 16 
A1EJL H5  H5  H 0 1 N N N N N N ? ? ? -2.989 2.088  -0.382 H5  A1EJL 17 
A1EJL H6  H6  H 0 1 N N N N N N ? ? ? -4.712 0.352  -0.140 H6  A1EJL 18 
A1EJL H7  H7  H 0 1 N N N N N N ? ? ? -4.051 -1.990 0.255  H7  A1EJL 19 
A1EJL H8  H8  H 0 1 N N N N N N ? ? ? -1.669 -2.581 0.413  H8  A1EJL 20 
A1EJL H9  H9  H 0 1 N N N N N N ? ? ? 0.715  -1.145 1.260  H9  A1EJL 21 
A1EJL H10 H10 H 0 1 N N N N N N ? ? ? 0.621  -1.907 -0.345 H10 A1EJL 22 
A1EJL H11 H11 H 0 1 N N N N Y N ? ? ? 1.230  0.161  -1.445 H11 A1EJL 23 
A1EJL H12 H12 H 0 1 N Y N N N Y ? ? ? 4.403  -1.234 -0.521 H12 A1EJL 24 
# 
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 
A1EJL C39 C40 DOUB Y N 1  
A1EJL C39 C38 SING Y N 2  
A1EJL C40 C41 SING Y N 3  
A1EJL C38 C37 DOUB Y N 4  
A1EJL C41 C42 SING N N 5  
A1EJL C41 C36 DOUB Y N 6  
A1EJL C43 C42 SING N N 7  
A1EJL C43 C44 SING N N 8  
A1EJL C43 N14 SING N N 9  
A1EJL C37 C36 SING Y N 10 
A1EJL C44 O10 DOUB N N 11 
A1EJL C36 C35 SING N N 12 
A1EJL N14 C35 SING N N 13 
A1EJL C44 O1  SING N N 14 
A1EJL N14 H1  SING N N 15 
A1EJL C35 H3  SING N N 16 
A1EJL C35 H4  SING N N 17 
A1EJL C37 H5  SING N N 18 
A1EJL C38 H6  SING N N 19 
A1EJL C39 H7  SING N N 20 
A1EJL C40 H8  SING N N 21 
A1EJL C42 H9  SING N N 22 
A1EJL C42 H10 SING N N 23 
A1EJL C43 H11 SING N N 24 
A1EJL O1  H12 SING N N 25 
# 
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 
A1EJL InChI            InChI                1.06  "InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m1/s1" 
A1EJL InChIKey         InChI                1.06  BWKMGYQJPOAASG-SECBINFHSA-N                                                                  
A1EJL SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H]1Cc2ccccc2CN1"                                                                   
A1EJL SMILES           CACTVS               3.385 "OC(=O)[CH]1Cc2ccccc2CN1"                                                                    
A1EJL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C[C@@H](NC2)C(=O)O"                                                              
A1EJL SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(NC2)C(=O)O"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EJL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{R})-1,2,3,4-tetrahydroisoquinoline-3-carboxylic 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 
A1EJL "Create component"   2025-01-15 PDBC 
A1EJL "Modify PCM"         2025-01-16 PDBC 
A1EJL "Modify coordinates" 2026-04-28 RCSB 
A1EJL "Initial release"    2026-05-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EJL 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
