data_A1IM3
# 
_chem_comp.id                                    A1IM3 
_chem_comp.name                                  "(3~{R})-3-azanyl-4-(1~{H}-indol-3-yl)butanal" 
_chem_comp.type                                  "D-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                     2024-08-30 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                     A1IM3 
_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        9EOX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IM3 N   N1  N 0 1 N N N Y Y N -22.753 -15.892 63.785 1.747  -1.390 0.786  N   A1IM3 1  
A1IM3 CB  C1  C 0 1 N N R N Y N -23.746 -14.855 63.517 1.571  -0.294 -0.176 CB  A1IM3 2  
A1IM3 CG  C2  C 0 1 N N N N N N -24.540 -14.497 64.797 0.556  -0.709 -1.243 CG  A1IM3 3  
A1IM3 CD  C3  C 0 1 Y N N N N N -23.713 -14.416 66.047 -0.795 -0.900 -0.603 CD  A1IM3 4  
A1IM3 CE2 C4  C 0 1 Y N N N N N -22.628 -13.515 66.329 -1.790 0.143  -0.341 CE2 A1IM3 5  
A1IM3 CZ3 C5  C 0 1 Y N N N N N -22.025 -12.466 65.631 -1.833 1.521  -0.563 CZ3 A1IM3 6  
A1IM3 CH3 C6  C 0 1 Y N N N N N -20.996 -11.769 66.222 -2.939 2.233  -0.192 CH3 A1IM3 7  
A1IM3 CT2 C7  C 0 1 Y N N N N N -20.529 -12.110 67.488 -4.020 1.598  0.403  CT2 A1IM3 8  
A1IM3 CH2 C8  C 0 1 Y N N N N N -21.088 -13.143 68.205 -3.998 0.240  0.632  CH2 A1IM3 9  
A1IM3 CZ2 C9  C 0 1 Y N N N N N -22.135 -13.840 67.611 -2.883 -0.506 0.263  CZ2 A1IM3 10 
A1IM3 NZ1 N2  N 0 1 Y N N N N N -22.863 -14.892 68.077 -2.563 -1.842 0.354  NZ1 A1IM3 11 
A1IM3 CE1 C10 C 0 1 Y N N N N N -23.799 -15.230 67.137 -1.318 -2.059 -0.171 CE1 A1IM3 12 
A1IM3 CA  C11 C 0 1 N N N N Y N -24.681 -15.282 62.370 2.912  0.020  -0.842 CA  A1IM3 13 
A1IM3 C   C12 C 0 1 N N N N Y Y -24.265 -16.563 61.686 3.875  0.547  0.190  C   A1IM3 14 
A1IM3 O   O1  O 0 1 N N N N Y Y -24.185 -17.605 62.312 3.525  0.659  1.341  O   A1IM3 15 
A1IM3 H1  H1  H 0 1 N N N Y Y N -22.156 -15.598 64.531 2.083  -2.224 0.327  H1  A1IM3 16 
A1IM3 H2  H2  H 0 1 N Y N Y Y N -23.217 -16.739 64.044 2.364  -1.118 1.536  H2  A1IM3 17 
A1IM3 H4  H4  H 0 1 N N N N Y N -23.220 -13.945 63.192 1.208  0.592  0.346  H4  A1IM3 18 
A1IM3 H5  H5  H 0 1 N N N N N N -25.020 -13.520 64.640 0.491  0.067  -2.004 H5  A1IM3 19 
A1IM3 H6  H6  H 0 1 N N N N N N -25.313 -15.265 64.947 0.875  -1.644 -1.703 H6  A1IM3 20 
A1IM3 H7  H7  H 0 1 N N N N N N -22.362 -12.205 64.639 -0.996 2.022  -1.026 H7  A1IM3 21 
A1IM3 H8  H8  H 0 1 N N N N N N -20.543 -10.943 65.694 -2.971 3.299  -0.364 H8  A1IM3 22 
A1IM3 H9  H9  H 0 1 N N N N N N -19.710 -11.552 67.917 -4.887 2.175  0.691  H9  A1IM3 23 
A1IM3 H10 H10 H 0 1 N N N N N N -20.728 -13.402 69.190 -4.844 -0.245 1.097  H10 A1IM3 24 
A1IM3 H11 H11 H 0 1 N N N N N N -22.735 -15.343 68.960 -3.136 -2.527 0.731  H11 A1IM3 25 
A1IM3 H12 H12 H 0 1 N N N N N N -24.511 -16.035 67.245 -0.828 -3.019 -0.228 H12 A1IM3 26 
A1IM3 H13 H13 H 0 1 N N N N Y N -24.698 -14.478 61.619 3.317  -0.888 -1.288 H13 A1IM3 27 
A1IM3 H14 H14 H 0 1 N N N N Y N -25.692 -15.421 62.781 2.764  0.772  -1.618 H14 A1IM3 28 
A1IM3 OXT OXT O 0 1 N Y N N Y Y -23.892 -16.477 60.412 5.122  0.891  -0.168 O1  A1IM3 29 
A1IM3 HXT HXT H 0 1 N Y N N Y Y -23.577 -17.323 60.116 5.703  1.223  0.529  H3  A1IM3 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 
A1IM3 C   O   DOUB N N 1  
A1IM3 C   CA  SING N N 2  
A1IM3 CA  CB  SING N N 3  
A1IM3 CB  N   SING N N 4  
A1IM3 CB  CG  SING N N 5  
A1IM3 CG  CD  SING N N 6  
A1IM3 CZ3 CH3 DOUB Y N 7  
A1IM3 CZ3 CE2 SING Y N 8  
A1IM3 CD  CE2 SING Y N 9  
A1IM3 CD  CE1 DOUB Y N 10 
A1IM3 CH3 CT2 SING Y N 11 
A1IM3 CE2 CZ2 DOUB Y N 12 
A1IM3 CE1 NZ1 SING Y N 13 
A1IM3 CT2 CH2 DOUB Y N 14 
A1IM3 CZ2 NZ1 SING Y N 15 
A1IM3 CZ2 CH2 SING Y N 16 
A1IM3 N   H1  SING N N 17 
A1IM3 N   H2  SING N N 18 
A1IM3 CB  H4  SING N N 19 
A1IM3 CG  H5  SING N N 20 
A1IM3 CG  H6  SING N N 21 
A1IM3 CZ3 H7  SING N N 22 
A1IM3 CH3 H8  SING N N 23 
A1IM3 CT2 H9  SING N N 24 
A1IM3 CH2 H10 SING N N 25 
A1IM3 NZ1 H11 SING N N 26 
A1IM3 CE1 H12 SING N N 27 
A1IM3 CA  H13 SING N N 28 
A1IM3 CA  H14 SING N N 29 
A1IM3 C   OXT SING N N 30 
A1IM3 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 
A1IM3 InChI            InChI                1.06  "InChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m1/s1" 
A1IM3 InChIKey         InChI                1.06  DUVVFMLAHWNDJD-SECBINFHSA-N                                                                                  
A1IM3 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CC(O)=O)Cc1c[nH]c2ccccc12"                                                                          
A1IM3 SMILES           CACTVS               3.385 "N[CH](CC(O)=O)Cc1c[nH]c2ccccc12"                                                                            
A1IM3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)C[C@H](CC(=O)O)N"                                                                       
A1IM3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IM3 
_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})-3-azanyl-4-(1~{H}-indol-3-yl)butanoic 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 
A1IM3 "Create component" 2024-08-30 PDBE 
A1IM3 "Initial release"  2024-09-11 RCSB 
# 
