data_TYP
#

_chem_comp.id                                   TYP
_chem_comp.name                                 "CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H16 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-06-24
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       260.288
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TYP
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1W1Y
_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
TYP  N     N     N  0  1  N  N  N  17.971  43.016  100.477   0.707   0.089  -0.381  N     TYP   1  
TYP  CA    CA    C  0  1  N  N  S  18.872  42.586  101.565  -0.712  -0.258  -0.329  CA    TYP   2  
TYP  C     C     C  0  1  N  N  N  19.497  43.815  102.206  -1.352   0.005  -1.673  C     TYP   3  
TYP  O     O     O  0  1  N  N  N  20.654  43.803  102.585  -2.504   0.375  -1.756  O     TYP   4  
TYP  CB    CB    C  0  1  N  N  N  19.951  41.665  100.984  -1.405   0.590   0.738  CB    TYP   5  
TYP  CG    CG    C  0  1  Y  N  N  19.338  40.301  100.682  -0.771   0.325   2.079  CG    TYP   6  
TYP  CD1   CD1   C  0  1  Y  N  N  18.684  40.068   99.447   0.302   1.090   2.498  CD1   TYP   7  
TYP  CE1   CE1   C  0  1  Y  N  N  18.101  38.810   99.195   0.885   0.850   3.727  CE1   TYP   8  
TYP  CE2   CE2   C  0  1  Y  N  N  18.827  38.025  101.396  -0.680  -0.928   4.117  CE2   TYP   9  
TYP  CD2   CD2   C  0  1  Y  N  N  19.410  39.279  101.654  -1.263  -0.681   2.889  CD2   TYP  10  
TYP  CZ    CZ    C  0  1  Y  N  N  18.171  37.790  100.170   0.393  -0.159   4.541  CZ    TYP  11  
TYP  OH    OH    O  0  1  N  N  N  17.592  36.578   99.930   0.965  -0.397   5.751  OH    TYP  12  
TYP  NP    NP    N  0  1  N  N  N  18.705  44.951  102.399  -0.595  -0.169  -2.776  NP    TYP  13  
TYP  CAP   CAP   C  0  1  N  N  S  17.277  44.893  101.993   0.793  -0.677  -2.728  CAP   TYP  14  
TYP  CP    CP    C  0  1  N  N  N  17.189  44.168  100.648   1.443  -0.112  -1.491  CP    TYP  15  
TYP  OP    OP    O  0  1  N  N  N  16.473  44.583   99.729   2.626   0.158  -1.494  OP    TYP  16  
TYP  CBP   CBP   C  0  1  N  N  N  16.837  46.358  101.913   1.476  -0.095  -3.988  CBP   TYP  17  
TYP  CGP   CGP   C  0  1  N  N  N  18.134  47.168  101.952   0.326  -0.174  -5.029  CGP   TYP  18  
TYP  CDP   CDP   C  0  1  N  N  N  19.104  46.324  102.774  -0.930   0.125  -4.183  CDP   TYP  19  
TYP  H     H     H  0  1  N  N  N  17.918  42.481   99.610   1.128   0.474   0.402  H     TYP  20  
TYP  HA    HA    H  0  1  N  N  N  18.285  42.028  102.331  -0.818  -1.313  -0.078  HA    TYP  21  
TYP  HBC1  1HBC  H  0  0  N  N  N  20.845  41.590  101.646  -2.463   0.330   0.779  HBC1  TYP  22  
TYP  HBC2  2HBC  H  0  0  N  N  N  20.452  42.110  100.093  -1.300   1.645   0.488  HBC2  TYP  23  
TYP  HD1   HD1   H  0  1  N  N  N  18.632  40.866   98.688   0.684   1.876   1.863  HD1   TYP  24  
TYP  HE1   HE1   H  0  1  N  N  N  17.590  38.622   98.236   1.723   1.447   4.053  HE1   TYP  25  
TYP  HE2   HE2   H  0  1  N  N  N  18.883  37.225  102.153  -1.064  -1.715   4.749  HE2   TYP  26  
TYP  HD2   HD2   H  0  1  N  N  N  19.922  39.464  102.613  -2.101  -1.276   2.560  HD2   TYP  27  
TYP  HH    HH    H  0  1  N  N  N  17.639  35.892  100.586   0.500   0.155   6.394  HH    TYP  28  
TYP  HAP   HAP   H  0  1  N  N  N  16.679  44.352  102.763   0.819  -1.766  -2.729  HAP   TYP  29  
TYP  HBP1  1HBP  H  0  0  N  N  N  16.100  46.650  102.697   1.785   0.936  -3.824  HBP1  TYP  30  
TYP  HBP2  2HBP  H  0  0  N  N  N  16.189  46.587  101.035   2.323  -0.711  -4.293  HBP2  TYP  31  
TYP  HGP1  1HGP  H  0  0  N  N  N  18.521  47.448  100.945   0.457   0.578  -5.806  HGP1  TYP  32  
TYP  HGP2  2HGP  H  0  0  N  N  N  18.005  48.208  102.334   0.269  -1.172  -5.464  HGP2  TYP  33  
TYP  HDP1  1HDP  H  0  0  N  N  N  20.183  46.561  102.623  -1.211   1.172  -4.295  HDP1  TYP  34  
TYP  HDP2  2HDP  H  0  0  N  N  N  19.104  46.535  103.869  -1.752  -0.517  -4.498  HDP2  TYP  35  
#   #
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
TYP  N    CA    SING  N  N   1  
TYP  N    CP    SING  N  N   2  
TYP  N    H     SING  N  N   3  
TYP  CA   C     SING  N  N   4  
TYP  CA   CB    SING  N  N   5  
TYP  CA   HA    SING  N  N   6  
TYP  C    O     DOUB  N  N   7  
TYP  C    NP    SING  N  N   8  
TYP  CB   CG    SING  N  N   9  
TYP  CB   HBC1  SING  N  N  10  
TYP  CB   HBC2  SING  N  N  11  
TYP  CG   CD1   DOUB  Y  N  12  
TYP  CG   CD2   SING  Y  N  13  
TYP  CD1  CE1   SING  Y  N  14  
TYP  CD1  HD1   SING  N  N  15  
TYP  CE1  CZ    DOUB  Y  N  16  
TYP  CE1  HE1   SING  N  N  17  
TYP  CE2  CD2   DOUB  Y  N  18  
TYP  CE2  CZ    SING  Y  N  19  
TYP  CE2  HE2   SING  N  N  20  
TYP  CD2  HD2   SING  N  N  21  
TYP  CZ   OH    SING  N  N  22  
TYP  OH   HH    SING  N  N  23  
TYP  NP   CAP   SING  N  N  24  
TYP  NP   CDP   SING  N  N  25  
TYP  CAP  CP    SING  N  N  26  
TYP  CAP  CBP   SING  N  N  27  
TYP  CAP  HAP   SING  N  N  28  
TYP  CP   OP    DOUB  N  N  29  
TYP  CBP  CGP   SING  N  N  30  
TYP  CBP  HBP1  SING  N  N  31  
TYP  CBP  HBP2  SING  N  N  32  
TYP  CGP  CDP   SING  N  N  33  
TYP  CGP  HGP1  SING  N  N  34  
TYP  CGP  HGP2  SING  N  N  35  
TYP  CDP  HDP1  SING  N  N  36  
TYP  CDP  HDP2  SING  N  N  37  
#   #
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
TYP  SMILES            ACDLabs               10.04  "O=C1N3C(C(=O)NC1Cc2ccc(O)cc2)CCC3"  
TYP  SMILES_CANONICAL  CACTVS                3.341  "Oc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)cc1"  
TYP  SMILES            CACTVS                3.341  "Oc1ccc(C[CH]2NC(=O)[CH]3CCCN3C2=O)cc1"  
TYP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2)O"  
TYP  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1CC2C(=O)N3CCCC3C(=O)N2)O"  
TYP  InChI             InChI                 1.03   "InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1"  
TYP  InChIKey          InChI                 1.03   LSGOTAXPWMCUCK-RYUDHWBXSA-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
TYP  "SYSTEMATIC NAME"  ACDLabs               10.04  "(3S,8aS)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione"  
TYP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(3S,8aS)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-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
TYP  "Create component"   2004-06-24  EBI   
TYP  "Modify descriptor"  2011-06-04  RCSB  
TYP  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TYP
_pdbx_chem_comp_synonyms.name        "(3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
