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 2023-11-03 _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 # 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 # _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 ? #