data_R2H
#

_chem_comp.id                                   R2H
_chem_comp.name                                 "3-fluoro dicyclotyrosine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H17 F N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-15
_chem_comp.pdbx_modified_date                   2020-04-17
_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                       344.337
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R2H
_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       6RQ6
_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.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
R2H  CA   C1   C  0  1  N  N  N   -9.029  20.378   0.726  -0.405  -1.337  -1.378  CA   R2H   1  
R2H  CB   C2   C  0  1  N  N  N   -8.264  17.670   0.297  -0.280   1.433  -1.400  CB   R2H   2  
R2H  NB   N1   N  0  1  N  N  N   -7.841  20.106   0.265  -1.551  -0.650  -1.370  NB   R2H   3  
R2H  OB   O1   O  0  1  N  N  N   -7.919  16.538   0.066  -0.242   2.626  -1.612  OB   R2H   4  
R2H  CD1  C3   C  0  1  Y  N  N  -10.979  16.968   3.325   2.940   0.914   0.902  CD1  R2H   5  
R2H  CD2  C4   C  0  1  Y  N  N  -12.365  18.899   3.386   3.855  -1.207   0.267  CD2  R2H   6  
R2H  CD3  C5   C  0  1  Y  N  N   -6.354  19.858   3.018  -3.648  -0.744   0.937  CD3  R2H   7  
R2H  CE1  C6   C  0  1  Y  N  N  -12.056  16.155   3.647   4.215   1.413   1.087  CE1  R2H   8  
R2H  CE2  C7   C  0  1  Y  N  N  -13.426  18.081   3.699   5.133  -0.710   0.439  CE2  R2H   9  
R2H  CE3  C8   C  0  1  Y  N  N   -6.576  19.894   4.371  -4.935  -1.203   1.137  CE3  R2H  10  
R2H  CAA  C9   C  0  1  N  N  S   -9.873  19.262   1.252   0.929  -0.690  -1.154  CAA  R2H  11  
R2H  CAB  C10  C  0  1  N  N  S   -7.301  18.792   0.022  -1.610   0.788  -1.147  CAB  R2H  12  
R2H  CBA  C11  C  0  1  N  N  N   -9.947  19.236   2.782   1.367  -0.934   0.292  CBA  R2H  13  
R2H  CBB  C12  C  0  1  N  N  N   -6.040  18.610   0.850  -2.027   1.054   0.301  CBB  R2H  14  
R2H  CD4  C13  C  0  1  Y  N  N   -6.508  17.506   3.034  -4.506   1.399   0.295  CD4  R2H  15  
R2H  CE4  C14  C  0  1  Y  N  N   -6.736  17.542   4.389  -5.796   0.942   0.483  CE4  R2H  16  
R2H  CGA  C15  C  0  1  Y  N  N  -11.120  18.344   3.173   2.759  -0.394   0.493  CGA  R2H  17  
R2H  CGB  C16  C  0  1  Y  N  N   -6.296  18.668   2.337  -3.433   0.556   0.517  CGB  R2H  18  
R2H  CZA  C17  C  0  1  Y  N  N  -13.292  16.727   3.833   5.316   0.603   0.856  CZA  R2H  19  
R2H  CZB  C18  C  0  1  Y  N  N   -6.790  18.727   5.081  -6.014  -0.360   0.910  CZB  R2H  20  
R2H  FY   F1   F  0  1  N  N  N  -14.620  18.606   3.924   6.204  -1.500   0.203  FY   R2H  21  
R2H  NA   N2   N  0  1  N  N  N   -9.467  17.964   0.755   0.868   0.745  -1.398  NA   R2H  22  
R2H  OA   O2   O  0  1  N  N  N   -9.437  21.494   0.735  -0.445  -2.534  -1.570  OA   R2H  23  
R2H  OAX  O3   O  0  1  N  N  N  -14.376  15.991   4.123   6.571   1.092   1.037  OAX  R2H  24  
R2H  OAY  O4   O  0  1  N  N  N   -7.025  18.744   6.405  -7.281  -0.810   1.105  OAY  R2H  25  
R2H  H1   H1   H  0  1  N  N  N   -7.247  20.884   0.060  -2.381  -1.130  -1.520  H1   R2H  26  
R2H  H2   H2   H  0  1  N  N  N  -10.005  16.521   3.189   2.082   1.546   1.082  H2   R2H  27  
R2H  H3   H3   H  0  1  N  N  N  -12.506  19.967   3.308   3.711  -2.227  -0.058  H3   R2H  28  
R2H  H4   H4   H  0  1  N  N  N   -6.222  20.784   2.478  -2.807  -1.399   1.114  H4   R2H  29  
R2H  H5   H5   H  0  1  N  N  N  -11.925  15.088   3.750   4.354   2.434   1.411  H5   R2H  30  
R2H  H6   H6   H  0  1  N  N  N   -6.584  20.843   4.887  -5.102  -2.217   1.468  H6   R2H  31  
R2H  H7   H7   H  0  1  N  N  N  -10.898  19.444   0.895   1.660  -1.135  -1.828  H7   R2H  32  
R2H  H8   H8   H  0  1  N  N  N   -7.010  18.728  -1.037  -2.351   1.224  -1.817  H8   R2H  33  
R2H  H9   H9   H  0  1  N  N  N   -9.012  18.829   3.196   0.680  -0.428   0.970  H9   R2H  34  
R2H  H10  H10  H  0  1  N  N  N  -10.106  20.254   3.167   1.359  -2.004   0.498  H10  R2H  35  
R2H  H11  H11  H  0  1  N  N  N   -5.600  17.631   0.608  -1.349   0.533   0.976  H11  R2H  36  
R2H  H12  H12  H  0  1  N  N  N   -5.329  19.407   0.586  -1.987   2.125   0.500  H12  R2H  37  
R2H  H13  H13  H  0  1  N  N  N   -6.496  16.558   2.516  -4.336   2.413  -0.037  H13  R2H  38  
R2H  H14  H14  H  0  1  N  N  N   -6.876  16.614   4.923  -6.634   1.597   0.298  H14  R2H  39  
R2H  H15  H15  H  0  1  N  N  N  -10.150  17.234   0.759   1.695   1.222  -1.571  H15  R2H  40  
R2H  H16  H16  H  0  1  N  N  N  -15.131  16.561   4.214   6.916   0.968   1.932  H16  R2H  41  
R2H  H17  H17  H  0  1  N  N  N   -7.147  17.855   6.717  -7.614  -0.670   2.002  H17  R2H  42  
#   #
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
R2H  CAB  NB   SING  N  N   1  
R2H  CAB  CB   SING  N  N   2  
R2H  CAB  CBB  SING  N  N   3  
R2H  OB   CB   DOUB  N  N   4  
R2H  NB   CA   SING  N  N   5  
R2H  CB   NA   SING  N  N   6  
R2H  CA   OA   DOUB  N  N   7  
R2H  CA   CAA  SING  N  N   8  
R2H  NA   CAA  SING  N  N   9  
R2H  CBB  CGB  SING  N  N  10  
R2H  CAA  CBA  SING  N  N  11  
R2H  CGB  CD3  DOUB  Y  N  12  
R2H  CGB  CD4  SING  Y  N  13  
R2H  CBA  CGA  SING  N  N  14  
R2H  CD3  CE3  SING  Y  N  15  
R2H  CD4  CE4  DOUB  Y  N  16  
R2H  CGA  CD1  DOUB  Y  N  17  
R2H  CGA  CD2  SING  Y  N  18  
R2H  CD1  CE1  SING  Y  N  19  
R2H  CD2  CE2  DOUB  Y  N  20  
R2H  CE1  CZA  DOUB  Y  N  21  
R2H  CE2  CZA  SING  Y  N  22  
R2H  CE2  FY   SING  N  N  23  
R2H  CZA  OAX  SING  N  N  24  
R2H  CE3  CZB  DOUB  Y  N  25  
R2H  CE4  CZB  SING  Y  N  26  
R2H  CZB  OAY  SING  N  N  27  
R2H  NB   H1   SING  N  N  28  
R2H  CD1  H2   SING  N  N  29  
R2H  CD2  H3   SING  N  N  30  
R2H  CD3  H4   SING  N  N  31  
R2H  CE1  H5   SING  N  N  32  
R2H  CE3  H6   SING  N  N  33  
R2H  CAA  H7   SING  N  N  34  
R2H  CAB  H8   SING  N  N  35  
R2H  CBA  H9   SING  N  N  36  
R2H  CBA  H10  SING  N  N  37  
R2H  CBB  H11  SING  N  N  38  
R2H  CBB  H12  SING  N  N  39  
R2H  CD4  H13  SING  N  N  40  
R2H  CE4  H14  SING  N  N  41  
R2H  NA   H15  SING  N  N  42  
R2H  OAX  H16  SING  N  N  43  
R2H  OAY  H17  SING  N  N  44  
#   #
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
R2H  InChI             InChI                 1.03   "InChI=1S/C18H17FN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1"  
R2H  InChIKey          InChI                 1.03   BWLHGYWAFIMGJI-GJZGRUSLSA-N  
R2H  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(F)c3)NC2=O)cc1"  
R2H  SMILES            CACTVS                3.385  "Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(F)c3)NC2=O)cc1"  
R2H  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)F)O)O"  
R2H  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)F)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          R2H
_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       "(3~{S},6~{S})-3-[(3-fluoranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R2H  "Create component"  2019-05-15  EBI   
R2H  "Initial release"   2020-04-22  RCSB  
##
