data_OZW # _chem_comp.id OZW _chem_comp.name "phenylhydrazinyl phenylalanine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-13 _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 271.314 _chem_comp.one_letter_code F _chem_comp.three_letter_code OZW _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 6YMU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # 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 OZW C4 C4 C 0 1 Y N N N N N 17.863 10.840 -45.927 6.123 1.042 0.528 C4 OZW 1 OZW C5 C5 C 0 1 Y N N N N N 17.132 10.642 -44.769 6.938 -0.064 0.373 C5 OZW 2 OZW C6 C6 C 0 1 Y N N N N N 17.494 13.199 -45.770 4.207 -0.299 -0.003 C6 OZW 3 OZW C1 C1 C 0 1 Y N N N N N 16.774 13.020 -44.600 5.030 -1.406 -0.169 C1 OZW 4 OZW C2 C2 C 0 1 Y N N N N N 18.038 12.114 -46.431 4.760 0.928 0.341 C2 OZW 5 OZW C3 C3 C 0 1 Y N N N N N 16.594 11.736 -44.103 6.392 -1.286 0.025 C3 OZW 6 OZW N N N 0 1 N N N Y Y N 19.657 20.050 -50.582 -3.819 -1.478 0.922 N OZW 7 OZW CA CA C 0 1 N N S Y N N 20.843 19.796 -49.790 -4.267 -0.144 0.500 CA OZW 8 OZW C C C 0 1 N N N Y N Y 21.995 20.724 -50.181 -5.763 -0.150 0.319 C OZW 9 OZW O O O 0 1 N N N Y N Y 22.373 20.767 -51.306 -6.348 -1.196 0.161 O OZW 10 OZW CB CB C 0 1 N N N N N N 21.337 18.366 -49.952 -3.595 0.225 -0.823 CB OZW 11 OZW CG CG C 0 1 Y N N N N N 20.359 17.389 -49.351 -2.108 0.352 -0.613 CG OZW 12 OZW CD1 CD1 C 0 1 Y N N N N N 19.489 16.719 -50.187 -1.563 1.571 -0.255 CD1 OZW 13 OZW CD2 CD2 C 0 1 Y N N N N N 20.340 17.190 -47.995 -1.292 -0.753 -0.773 CD2 OZW 14 OZW CE1 CE1 C 0 1 Y N N N N N 18.579 15.838 -49.662 -0.201 1.691 -0.062 CE1 OZW 15 OZW CE2 CE2 C 0 1 Y N N N N N 19.440 16.295 -47.464 0.071 -0.641 -0.581 CE2 OZW 16 OZW CZ CZ C 0 1 Y N N N N N 18.560 15.623 -48.303 0.622 0.584 -0.227 CZ OZW 17 OZW N1 N1 N 0 1 N N N N N N 17.695 14.525 -46.315 2.829 -0.416 -0.199 N1 OZW 18 OZW N2 N2 N 0 1 N N N N N N 17.626 14.699 -47.712 2.000 0.701 -0.032 N2 OZW 19 OZW H41 H41 H 0 1 N N N N N N 18.299 9.995 -46.439 6.553 1.995 0.800 H41 OZW 20 OZW H51 H51 H 0 1 N N N N N N 16.981 9.644 -44.386 8.004 0.026 0.524 H51 OZW 21 OZW H11 H11 H 0 1 N N N N N N 16.357 13.870 -44.080 4.604 -2.361 -0.436 H11 OZW 22 OZW H21 H21 H 0 1 N N N N N N 18.600 12.262 -47.341 4.123 1.792 0.463 H21 OZW 23 OZW H31 H31 H 0 1 N N N N N N 16.032 11.587 -43.193 7.032 -2.148 -0.095 H31 OZW 24 OZW H H1 H 0 1 N N N Y Y N 18.927 19.427 -50.300 -4.059 -2.174 0.232 H1 OZW 25 OZW H2 H2 H 0 1 N Y N Y Y N 19.360 20.995 -50.444 -2.828 -1.484 1.112 H2 OZW 26 OZW HA HA H 0 1 N N N Y N N 20.612 19.964 -48.728 -3.996 0.587 1.262 HA OZW 27 OZW HB2 HB2 H 0 1 N N N N N N 21.455 18.145 -51.023 -3.793 -0.553 -1.561 HB2 OZW 28 OZW HB3 HB3 H 0 1 N N N N N N 22.308 18.261 -49.446 -3.993 1.175 -1.181 HB3 OZW 29 OZW HD11 HD11 H 0 0 N N N N N N 19.525 16.888 -51.253 -2.203 2.432 -0.127 HD11 OZW 30 OZW HD21 HD21 H 0 0 N N N N N N 21.022 17.728 -47.353 -1.721 -1.705 -1.048 HD21 OZW 31 OZW HE11 HE11 H 0 0 N N N N N N 17.886 15.319 -50.307 0.224 2.644 0.218 HE11 OZW 32 OZW HE21 HE21 H 0 0 N N N N N N 19.418 16.116 -46.399 0.708 -1.505 -0.705 HE21 OZW 33 OZW H12 H12 H 0 1 N N N N N N 18.603 14.828 -46.025 2.446 -1.271 -0.450 H12 OZW 34 OZW H22 H22 H 0 1 N N N N N N 16.705 15.020 -47.931 2.384 1.556 0.220 H22 OZW 35 OZW OXT OXT O 0 1 N Y N Y N Y 22.543 21.444 -49.205 -6.446 1.005 0.333 OXT OZW 36 OZW HXT H3 H 0 1 N Y N Y N Y 23.252 21.968 -49.558 -7.404 0.951 0.213 H3 OZW 37 # 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 OZW O C DOUB N N 1 OZW N CA SING N N 2 OZW CD1 CE1 DOUB Y N 3 OZW CD1 CG SING Y N 4 OZW C CA SING N N 5 OZW CB CA SING N N 6 OZW CB CG SING N N 7 OZW CE1 CZ SING Y N 8 OZW CG CD2 DOUB Y N 9 OZW CZ N2 SING N N 10 OZW CZ CE2 DOUB Y N 11 OZW CD2 CE2 SING Y N 12 OZW N2 N1 SING N N 13 OZW C2 C4 DOUB Y N 14 OZW C2 C6 SING Y N 15 OZW N1 C6 SING N N 16 OZW C4 C5 SING Y N 17 OZW C6 C1 DOUB Y N 18 OZW C5 C3 DOUB Y N 19 OZW C1 C3 SING Y N 20 OZW C4 H41 SING N N 21 OZW C5 H51 SING N N 22 OZW C1 H11 SING N N 23 OZW C2 H21 SING N N 24 OZW C3 H31 SING N N 25 OZW N H SING N N 26 OZW N H2 SING N N 27 OZW CA HA SING N N 28 OZW CB HB2 SING N N 29 OZW CB HB3 SING N N 30 OZW CD1 HD11 SING N N 31 OZW CD2 HD21 SING N N 32 OZW CE1 HE11 SING N N 33 OZW CE2 HE21 SING N N 34 OZW N1 H12 SING N N 35 OZW N2 H22 SING N N 36 OZW C OXT SING N N 37 OZW OXT HXT SING N N 38 # 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 OZW InChI InChI 1.03 "InChI=1S/C15H17N3O2/c16-14(15(19)20)10-11-6-8-13(9-7-11)18-17-12-4-2-1-3-5-12/h1-9,14,17-18H,10,16H2,(H,19,20)/t14-/m0/s1" OZW InChIKey InChI 1.03 ZLWCHZVFSZLPBY-AWEZNQCLSA-N OZW SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(NNc2ccccc2)cc1)C(O)=O" OZW SMILES CACTVS 3.385 "N[CH](Cc1ccc(NNc2ccccc2)cc1)C(O)=O" OZW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NNc2ccc(cc2)C[C@@H](C(=O)O)N" OZW SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NNc2ccc(cc2)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id OZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-[4-(2-phenylhydrazinyl)phenyl]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 OZW "Create component" 2020-04-13 PDBE OZW "Initial release" 2020-07-22 RCSB OZW "Modify backbone" 2023-11-03 PDBE #