data_2GX # _chem_comp.id 2GX _chem_comp.name beta-phenyl-L-phenylalanine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H15 N O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-15 _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 241.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2GX _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 4IWE _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 2GX C C C 0 1 N N N Y N Y 21.748 37.522 30.018 0.011 -1.919 0.715 C 2GX 1 2GX N N N 0 1 N N N Y Y N 19.707 36.757 29.168 -1.217 -2.392 -1.327 N 2GX 2 2GX O O O 0 1 N N N Y N Y 21.408 38.685 30.224 -1.019 -2.121 1.313 O 2GX 3 2GX CA CA C 0 1 N N S Y N N 21.121 36.765 28.912 -0.004 -1.765 -0.784 CA 2GX 4 2GX CB CB C 0 1 N N N N N N 21.512 37.449 27.644 0.006 -0.278 -1.143 CB 2GX 5 2GX CG CG C 0 1 Y N N N N N 23.011 37.621 27.524 -1.172 0.404 -0.497 CG 2GX 6 2GX CZ CZ C 0 1 Y N N N N N 25.821 37.929 27.378 -3.334 1.654 0.689 CZ 2GX 7 2GX CAE CAE C 0 1 Y N N N N N 19.577 36.023 24.092 3.627 1.502 0.260 CAE 2GX 8 2GX CAH CAH C 0 1 Y N N N N N 19.295 37.296 24.578 3.635 0.205 -0.219 CAH 2GX 9 2GX CAI CAI C 0 1 Y N N N N N 20.475 35.204 24.760 2.448 2.222 0.286 CAI 2GX 10 2GX CAL CAL C 0 1 Y N N N N N 19.928 37.748 25.720 2.463 -0.371 -0.673 CAL 2GX 11 2GX CAM CAM C 0 1 Y N N N N N 21.099 35.654 25.909 1.276 1.646 -0.168 CAM 2GX 12 2GX CAO CAO C 0 1 Y N N N N N 20.841 36.935 26.381 1.283 0.350 -0.647 CAO 2GX 13 2GX CD1 CD1 C 0 1 Y N N N N N 23.859 36.482 27.452 -1.187 0.610 0.870 CD1 2GX 14 2GX CD2 CD2 C 0 1 Y N N N N N 23.577 38.902 27.555 -2.236 0.828 -1.272 CD2 2GX 15 2GX CE1 CE1 C 0 1 Y N N N N N 25.258 36.642 27.365 -2.268 1.235 1.463 CE1 2GX 16 2GX CE2 CE2 C 0 1 Y N N N N N 24.975 39.064 27.474 -3.316 1.454 -0.679 CE2 2GX 17 2GX OXT OXT O 0 1 N Y N Y N Y 22.685 36.899 30.730 1.170 -1.827 1.388 OXT 2GX 18 2GX H HN H 0 1 N N N Y Y N 19.239 36.253 28.442 -2.047 -1.961 -0.949 HN 2GX 19 2GX H2 HNA H 0 1 N Y N Y Y N 19.530 36.315 30.047 -1.219 -2.358 -2.336 HNA 2GX 20 2GX HA HA H 0 1 N N N Y N N 21.510 35.736 28.905 0.876 -2.248 -1.208 HA 2GX 21 2GX HB HB H 0 1 N N N N N N 21.129 38.474 27.755 -0.058 -0.165 -2.226 HB 2GX 22 2GX HZ HZ H 0 1 N N N N N N 26.892 38.054 27.315 -4.179 2.143 1.152 HZ 2GX 23 2GX HAE HAE H 0 1 N N N N N N 19.095 35.672 23.192 4.542 1.950 0.619 HAE 2GX 24 2GX HAH HAH H 0 1 N N N N N N 18.585 37.928 24.065 4.556 -0.358 -0.240 HAH 2GX 25 2GX HAI HAI H 0 1 N N N N N N 20.687 34.215 24.383 2.442 3.235 0.660 HAI 2GX 26 2GX HAL HAL H 0 1 N N N N N N 19.713 38.736 26.100 2.469 -1.384 -1.047 HAL 2GX 27 2GX HAM HAM H 0 1 N N N N N N 21.786 35.011 26.439 0.354 2.209 -0.148 HAM 2GX 28 2GX HD1 HD1 H 0 1 N N N N N N 23.431 35.491 27.464 -0.354 0.283 1.474 HD1 2GX 29 2GX HD2 HD2 H 0 1 N N N N N N 22.939 39.769 27.641 -2.222 0.671 -2.340 HD2 2GX 30 2GX HE1 HE1 H 0 1 N N N N N N 25.897 35.774 27.288 -2.282 1.391 2.531 HE1 2GX 31 2GX HE2 HE2 H 0 1 N N N N N N 25.403 40.055 27.485 -4.149 1.781 -1.284 HE2 2GX 32 2GX HXT HXT H 0 1 N Y N Y N Y 23.025 37.489 31.392 1.129 -1.929 2.348 HXT 2GX 33 # 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 2GX CA C SING N N 1 2GX C O DOUB N N 2 2GX C OXT SING N N 3 2GX CA N SING N N 4 2GX N H SING N N 5 2GX N H2 SING N N 6 2GX CB CA SING N N 7 2GX CA HA SING N N 8 2GX CAO CB SING N N 9 2GX CG CB SING N N 10 2GX CB HB SING N N 11 2GX CD1 CG DOUB Y N 12 2GX CG CD2 SING Y N 13 2GX CE1 CZ DOUB Y N 14 2GX CZ CE2 SING Y N 15 2GX CZ HZ SING N N 16 2GX CAE CAH DOUB Y N 17 2GX CAE CAI SING Y N 18 2GX CAE HAE SING N N 19 2GX CAH CAL SING Y N 20 2GX CAH HAH SING N N 21 2GX CAI CAM DOUB Y N 22 2GX CAI HAI SING N N 23 2GX CAL CAO DOUB Y N 24 2GX CAL HAL SING N N 25 2GX CAM CAO SING Y N 26 2GX CAM HAM SING N N 27 2GX CE1 CD1 SING Y N 28 2GX CD1 HD1 SING N N 29 2GX CE2 CD2 DOUB Y N 30 2GX CD2 HD2 SING N N 31 2GX CE1 HE1 SING N N 32 2GX CE2 HE2 SING N N 33 2GX OXT HXT SING N N 34 # 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 2GX SMILES ACDLabs 12.01 "O=C(O)C(N)C(c1ccccc1)c2ccccc2" 2GX InChI InChI 1.03 "InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m0/s1" 2GX InChIKey InChI 1.03 PECGVEGMRUZOML-AWEZNQCLSA-N 2GX SMILES_CANONICAL CACTVS 3.370 "N[C@@H](C(c1ccccc1)c2ccccc2)C(O)=O" 2GX SMILES CACTVS 3.370 "N[CH](C(c1ccccc1)c2ccccc2)C(O)=O" 2GX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(c2ccccc2)[C@@H](C(=O)O)N" 2GX SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(c2ccccc2)C(C(=O)O)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 2GX "SYSTEMATIC NAME" ACDLabs 12.01 beta-phenyl-L-phenylalanine 2GX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3,3-diphenyl-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 2GX "Create component" 2013-02-15 RCSB 2GX "Initial release" 2016-10-26 RCSB 2GX "Modify backbone" 2023-11-03 PDBE #