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 
# 
