data_HOX # _chem_comp.id HOX _chem_comp.name 4-amino-L-phenylalanine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-25 _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 180.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HOX _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 3IDN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 HOX O O O 0 1 N N N Y N Y 3.321 55.362 83.397 3.872 -0.822 0.115 O HOX 1 HOX C C C 0 1 N N N Y N Y 2.096 55.886 83.423 3.174 0.136 -0.119 C HOX 2 HOX N N N 0 1 N N N Y Y N 1.694 55.144 81.093 1.472 -1.442 -0.840 N HOX 3 HOX OXT OXT O 0 1 N Y N Y N Y 1.764 56.765 84.217 3.704 1.369 -0.115 OXT HOX 4 HOX CA CA C 0 1 N N S Y N N 1.092 55.353 82.400 1.710 -0.054 -0.421 CA HOX 5 HOX CB CB C 0 1 N N N N N N 0.523 54.024 82.894 0.887 0.248 0.834 CB HOX 6 HOX CG CG C 0 1 Y N N N N N -0.350 54.099 84.129 -0.581 0.178 0.501 CG HOX 7 HOX CZ CZ C 0 1 Y N N N N N -1.972 54.123 86.427 -3.276 0.049 -0.110 CZ HOX 8 HOX NZ NZ N 0 1 N N N N N N -2.770 54.099 87.557 -4.637 -0.016 -0.419 NZ HOX 9 HOX CD1 CD1 C 0 1 Y N N N N N -1.737 54.035 84.026 -1.245 1.311 0.067 CD1 HOX 10 HOX CD2 CD2 C 0 1 Y N N N N N 0.210 54.184 85.403 -1.260 -1.020 0.624 CD2 HOX 11 HOX CE1 CE1 C 0 1 Y N N N N N -2.550 54.045 85.167 -2.590 1.250 -0.239 CE1 HOX 12 HOX CE2 CE2 C 0 1 Y N N N N N -0.593 54.196 86.555 -2.605 -1.088 0.319 CE2 HOX 13 HOX H HN H 0 1 N N N Y Y N 1.003 54.796 80.459 1.740 -2.089 -0.114 HN HOX 14 HOX H2 HNA H 0 1 N Y N Y Y N 2.055 56.011 80.750 0.510 -1.578 -1.110 HNA HOX 15 HOX HXT HXT H 0 1 N Y N Y N Y 2.502 56.985 84.773 4.648 1.441 0.080 HXT HOX 16 HOX HA HA H 0 1 N N N Y N N 0.299 56.108 82.294 1.413 0.623 -1.221 HA HOX 17 HOX HB HB H 0 1 N N N N N N -0.091 53.606 82.082 1.120 -0.485 1.606 HB HOX 18 HOX HBA HBA H 0 1 N N N N N N 1.374 53.370 83.132 1.130 1.247 1.196 HBA HOX 19 HOX HNZ HNZ H 0 1 N N N N N N -2.195 54.164 88.373 -5.114 -0.856 -0.333 HNZ HOX 20 HOX HNZA HNZA H 0 0 N N N N N N -3.404 54.872 87.534 -5.105 0.780 -0.719 HNZA HOX 21 HOX HD1 HD1 H 0 1 N N N N N N -2.194 53.977 83.049 -0.710 2.244 -0.033 HD1 HOX 22 HOX HD2 HD2 H 0 1 N N N N N N 1.284 54.242 85.506 -0.737 -1.904 0.959 HD2 HOX 23 HOX HE1 HE1 H 0 1 N N N N N N -3.624 53.992 85.067 -3.108 2.135 -0.578 HE1 HOX 24 HOX HE2 HE2 H 0 1 N N N N N N -0.140 54.262 87.533 -3.136 -2.023 0.420 HE2 HOX 25 # 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 HOX O C DOUB N N 1 HOX CA C SING N N 2 HOX C OXT SING N N 3 HOX N CA SING N N 4 HOX N H SING N N 5 HOX N H2 SING N N 6 HOX OXT HXT SING N N 7 HOX CA CB SING N N 8 HOX CA HA SING N N 9 HOX CB CG SING N N 10 HOX CB HB SING N N 11 HOX CB HBA SING N N 12 HOX CD1 CG DOUB Y N 13 HOX CG CD2 SING Y N 14 HOX CE1 CZ DOUB Y N 15 HOX CZ CE2 SING Y N 16 HOX CZ NZ SING N N 17 HOX NZ HNZ SING N N 18 HOX NZ HNZA SING N N 19 HOX CD1 CE1 SING Y N 20 HOX CD1 HD1 SING N N 21 HOX CD2 CE2 DOUB Y N 22 HOX CD2 HD2 SING N N 23 HOX CE1 HE1 SING N N 24 HOX CE2 HE2 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 HOX SMILES ACDLabs 11.02 "O=C(O)C(N)Cc1ccc(N)cc1" HOX SMILES_CANONICAL CACTVS 3.352 "N[C@@H](Cc1ccc(N)cc1)C(O)=O" HOX SMILES CACTVS 3.352 "N[CH](Cc1ccc(N)cc1)C(O)=O" HOX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C[C@@H](C(=O)O)N)N" HOX SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CC(C(=O)O)N)N" HOX InChI InChI 1.03 "InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1" HOX InChIKey InChI 1.03 CMUHFUGDYMFHEI-QMMMGPOBSA-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 HOX "SYSTEMATIC NAME" ACDLabs 11.02 4-amino-L-phenylalanine HOX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-3-(4-aminophenyl)-2-azanyl-propanoic 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 HOX "Create component" 2009-08-25 RCSB HOX "Modify aromatic_flag" 2011-06-04 RCSB HOX "Modify descriptor" 2011-06-04 RCSB HOX "Modify backbone" 2023-11-03 PDBE #