data_HT7
# 
_chem_comp.id                                    HT7 
_chem_comp.name                                  "(3S)-3-AMINO-4-(1H-INDOL-3-YL)BUTANOIC ACID" 
_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               TRP 
_chem_comp.pdbx_synonyms                         BETA-HOMOTRYPTOPHAN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-05-18 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                       W 
_chem_comp.three_letter_code                     HT7 
_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        2YJ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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_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 
HT7 N   N   N 0 1 N N N Y Y N -11.168 -26.052 14.184 1.186  1.053  0.280  N   HT7 1  
HT7 CB  CB  C 0 1 N N S Y N N -9.853  -25.423 14.120 1.599  -0.290 -0.147 CB  HT7 2  
HT7 CG  CG  C 0 1 N N N N N N -9.775  -24.318 13.059 0.597  -0.831 -1.169 CG  HT7 3  
HT7 CD  CD  C 0 1 Y N N N N N -9.989  -24.846 11.669 -0.744 -1.018 -0.508 CD  HT7 4  
HT7 CE2 CE2 C 0 1 Y N N N N N -8.998  -25.415 10.792 -1.776 0.005  -0.327 CE2 HT7 5  
HT7 CZ3 CZ3 C 0 1 Y N N N N N -7.622  -25.650 10.891 -1.873 1.356  -0.665 CZ3 HT7 6  
HT7 CH3 CH3 C 0 1 Y N N N N N -6.946  -26.236 9.824  -3.004 2.055  -0.349 CH3 HT7 7  
HT7 CT2 CT2 C 0 1 Y N N N N N -7.618  -26.597 8.645  -4.058 1.432  0.306  CT2 HT7 8  
HT7 CH2 CH2 C 0 1 Y N N N N N -8.970  -26.382 8.513  -3.984 0.100  0.647  CH2 HT7 9  
HT7 CZ2 CZ2 C 0 1 Y N N N N N -9.657  -25.789 9.601  -2.842 -0.631 0.336  CZ2 HT7 10 
HT7 NZ1 NZ1 N 0 1 Y N N N N N -10.984 -25.463 9.746  -2.471 -1.942 0.536  NZ1 HT7 11 
HT7 CE1 CE1 C 0 1 Y N N N N N -11.178 -24.897 10.986 -1.221 -2.155 0.022  CE1 HT7 12 
HT7 CA  CA  C 0 1 N N N Y N N -9.483  -24.883 15.492 2.989  -0.218 -0.784 CA  HT7 13 
HT7 C   C   C 0 1 N N N Y N Y -7.983  -24.697 15.606 3.997  0.197  0.256  C   HT7 14 
HT7 O   O   O 0 1 N N N Y N Y -7.221  -24.994 14.678 3.641  0.413  1.390  O   HT7 15 
HT7 OXT OXT O 0 1 N Y N Y N Y -7.560  -24.191 16.760 5.290  0.327  -0.077 OXT HT7 16 
HT7 H   HN1 H 0 1 N N N Y Y N -11.165 -26.762 14.888 1.150  1.686  -0.505 HN1 HT7 17 
HT7 H2  HA2 H 0 1 N Y N Y Y N -11.856 -25.363 14.409 0.300  1.023  0.761  HA2 HT7 18 
HT7 HB  HA  H 0 1 N N N Y N N -9.128  -26.193 13.816 1.630  -0.953 0.717  HA  HT7 19 
HT7 HA1 HA1 H 0 1 N N N N N N -10.554 -23.572 13.273 0.501  -0.124 -1.993 HA1 HT7 20 
HT7 HB2 HB2 H 0 1 N N N N N N -8.778  -23.856 13.108 0.950  -1.789 -1.552 HB2 HT7 21 
HT7 HA  HB1 H 0 1 N N N Y N N -9.978  -23.912 15.642 3.258  -1.197 -1.181 HB1 HT7 22 
HT7 HC2 HC2 H 0 1 N N N Y N N -9.817  -25.595 16.261 2.980  0.512  -1.594 HC2 HT7 23 
HT7 HE1 HE1 H 0 1 N N N N N N -12.126 -24.545 11.365 -0.695 -3.099 0.043  HE1 HT7 24 
HT7 HZ3 HZ3 H 0 1 N N N N N N -7.088  -25.379 11.789 -1.057 1.848  -1.173 HZ3 HT7 25 
HT7 HH3 HH3 H 0 1 N N N N N N -5.884  -26.416 9.905  -3.078 3.101  -0.609 HH3 HT7 26 
HT7 HT2 HT2 H 0 1 N N N N N N -7.067  -27.048 7.833  -4.945 1.998  0.549  HT2 HT7 27 
HT7 HH2 HH2 H 0 1 N N N N N N -9.492  -26.657 7.608  -4.809 -0.376 1.157  HH2 HT7 28 
HT7 HZ1 HZ1 H 0 1 N N N N N N -11.696 -25.613 9.060  -3.016 -2.615 0.973  HZ1 HT7 29 
HT7 HXT HXT H 0 1 N Y N Y N Y -6.614  -24.104 16.741 5.900  0.595  0.624  HXT HT7 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 
HT7 N   CB  SING N N 1  
HT7 CB  CG  SING N N 2  
HT7 CB  CA  SING N N 3  
HT7 CG  CD  SING N N 4  
HT7 CD  CE2 SING Y N 5  
HT7 CD  CE1 DOUB Y N 6  
HT7 CE2 CZ3 SING Y N 7  
HT7 CE2 CZ2 DOUB Y N 8  
HT7 CZ3 CH3 DOUB Y N 9  
HT7 CH3 CT2 SING Y N 10 
HT7 CT2 CH2 DOUB Y N 11 
HT7 CH2 CZ2 SING Y N 12 
HT7 CZ2 NZ1 SING Y N 13 
HT7 NZ1 CE1 SING Y N 14 
HT7 CA  C   SING N N 15 
HT7 C   O   DOUB N N 16 
HT7 C   OXT SING N N 17 
HT7 N   H   SING N N 18 
HT7 N   H2  SING N N 19 
HT7 CB  HB  SING N N 20 
HT7 CG  HA1 SING N N 21 
HT7 CG  HB2 SING N N 22 
HT7 CA  HA  SING N N 23 
HT7 CA  HC2 SING N N 24 
HT7 CE1 HE1 SING N N 25 
HT7 CZ3 HZ3 SING N N 26 
HT7 CH3 HH3 SING N N 27 
HT7 CT2 HT2 SING N N 28 
HT7 CH2 HH2 SING N N 29 
HT7 NZ1 HZ1 SING N N 30 
HT7 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 
HT7 SMILES           ACDLabs              12.01 "O=C(O)CC(N)Cc2c1ccccc1nc2"                                                                                  
HT7 SMILES_CANONICAL CACTVS               3.370 "N[C@H](CC(O)=O)Cc1c[nH]c2ccccc12"                                                                           
HT7 SMILES           CACTVS               3.370 "N[CH](CC(O)=O)Cc1c[nH]c2ccccc12"                                                                            
HT7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)c(c[nH]2)C[C@@H](CC(=O)O)N"                                                                      
HT7 SMILES           "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N"                                                                           
HT7 InChI            InChI                1.03  "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-/m0/s1" 
HT7 InChIKey         InChI                1.03  DUVVFMLAHWNDJD-VIFPVBQESA-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 
HT7 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid"  
HT7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3S)-3-azanyl-4-(1H-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 
HT7 "Create component"     2011-05-18 EBI  
HT7 "Modify synonyms"      2011-05-23 EBI  
HT7 "Modify aromatic_flag" 2011-06-04 RCSB 
HT7 "Modify descriptor"    2011-06-04 RCSB 
HT7 "Other modification"   2019-04-17 PDBE 
HT7 "Modify synonyms"      2021-03-01 PDBE 
HT7 "Modify backbone"      2023-11-03 PDBE 
HT7 "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      HT7 
_pdbx_chem_comp_synonyms.name         BETA-HOMOTRYPTOPHAN 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            HT7 
_pdbx_chem_comp_pcm.modified_residue_id                TRP 
_pdbx_chem_comp_pcm.type                               "Beta-amino acid" 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid 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      ? 
# 
