data_4II # _chem_comp.id 4II _chem_comp.name "(2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 N4 O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-19 _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 206.201 _chem_comp.one_letter_code F _chem_comp.three_letter_code 4II _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 6HCS _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 4II N1 N1 N 0 1 N N N N N N 28.329 0.513 50.727 3.870 -0.580 0.139 N1 4II 1 4II N2 N2 N 1 1 N N N N N N 28.343 0.368 49.544 4.522 0.316 0.329 N2 4II 2 4II N3 N3 N -1 1 N N N N N N 28.328 0.229 48.355 5.173 1.212 0.520 N3 4II 3 4II C C C 0 1 N N N Y N Y 32.502 -3.295 53.353 -3.820 0.366 0.172 C 4II 4 4II O O O 0 1 N N N Y N Y 31.353 -3.847 52.980 -4.623 -0.534 0.108 O 4II 5 4II CA CA C 0 1 N N S Y N N 32.661 -2.472 54.585 -2.367 0.062 0.434 CA 4II 6 4II N N N 0 1 N N N Y Y N 33.784 -3.003 55.234 -2.247 -1.273 1.036 N 4II 7 4II CB CB C 0 1 N N N N N N 32.921 -0.889 54.190 -1.593 0.098 -0.885 CB 4II 8 4II CG CG C 0 1 Y N N N N N 31.715 -0.488 53.190 -0.122 -0.084 -0.609 CG 4II 9 4II CD2 CD2 C 0 1 Y N N N N N 30.663 -0.032 53.727 0.420 -1.363 -0.592 CD2 4II 10 4II CE2 CE2 C 0 1 Y N N N N N 29.584 0.288 52.955 1.749 -1.545 -0.344 CE2 4II 11 4II CZ CZ C 0 1 Y N N N N N 29.665 0.101 51.640 2.577 -0.419 -0.103 CZ 4II 12 4II CE1 CE1 C 0 1 Y N N N N N 30.752 -0.395 51.073 2.008 0.880 -0.125 CE1 4II 13 4II CD1 CD1 C 0 1 Y N N N N N 31.808 -0.707 51.869 0.677 1.028 -0.381 CD1 4II 14 4II OXT OXT O 0 1 N Y N Y N Y 33.542 -3.683 52.457 -4.221 1.637 0.011 OXT 4II 15 4II HA H2 H 0 1 N N N Y N N 31.758 -2.532 55.210 -1.957 0.806 1.117 H2 4II 16 4II H H3 H 0 1 N N N Y Y N 33.953 -2.495 56.078 -2.696 -1.305 1.939 H3 4II 17 4II H2 H4 H 0 1 N Y N Y Y N 33.619 -3.965 55.452 -2.621 -1.982 0.421 H4 4II 18 4II H6 H6 H 0 1 N N N N N N 33.892 -0.773 53.687 -1.943 -0.704 -1.534 H6 4II 19 4II H7 H7 H 0 1 N N N N N N 32.898 -0.259 55.092 -1.754 1.058 -1.375 H7 4II 20 4II H8 H8 H 0 1 N N N N N N 30.619 0.104 54.798 -0.214 -2.218 -0.775 H8 4II 21 4II H9 H9 H 0 1 N N N N N N 28.684 0.684 53.402 2.167 -2.540 -0.331 H9 4II 22 4II H10 H10 H 0 1 N N N N N N 30.799 -0.548 50.005 2.626 1.746 0.057 H10 4II 23 4II H11 H11 H 0 1 N N N N N N 32.709 -1.125 51.445 0.241 2.016 -0.398 H11 4II 24 4II HXT H12 H 0 1 N Y N Y N Y 33.186 -4.254 51.786 -5.162 1.782 -0.155 H12 4II 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 4II N3 N2 DOUB N N 1 4II N2 N1 DOUB N N 2 4II N1 CZ SING N N 3 4II CE1 CZ DOUB Y N 4 4II CE1 CD1 SING Y N 5 4II CZ CE2 SING Y N 6 4II CD1 CG DOUB Y N 7 4II CE2 CD2 DOUB Y N 8 4II O C DOUB N N 9 4II CG CD2 SING Y N 10 4II CG CB SING N N 11 4II C CA SING N N 12 4II CB CA SING N N 13 4II CA N SING N N 14 4II C OXT SING N N 15 4II CA HA SING N N 16 4II N H SING N N 17 4II N H2 SING N N 18 4II CB H6 SING N N 19 4II CB H7 SING N N 20 4II CD2 H8 SING N N 21 4II CE2 H9 SING N N 22 4II CE1 H10 SING N N 23 4II CD1 H11 SING N N 24 4II OXT HXT 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 4II InChI InChI 1.03 "InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8H,5,10H2,(H,14,15)/t8-/m0/s1" 4II InChIKey InChI 1.03 NEMHIKRLROONTL-QMMMGPOBSA-N 4II SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(cc1)N=[N+]=[N-])C(O)=O" 4II SMILES CACTVS 3.385 "N[CH](Cc1ccc(cc1)N=[N+]=[N-])C(O)=O" 4II SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C[C@@H](C(=O)O)N)N=[N+]=[N-]" 4II SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CC(C(=O)O)N)N=[N+]=[N-]" # _pdbx_chem_comp_identifier.comp_id 4II _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-(4-azidophenyl)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 4II "Create component" 2018-08-19 EBI 4II "Initial release" 2018-12-05 RCSB 4II "Other modification" 2019-04-17 PDBE 4II "Modify backbone" 2023-11-03 PDBE #