data_OH5
#

_chem_comp.id                                   OH5
_chem_comp.name                                 "(2~{S},4~{R})-4-azanyl-2-methyl-5-phenyl-pentanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H17 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-10
_chem_comp.pdbx_modified_date                   2021-03-26
_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                       207.269
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OH5
_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       6Y4M
_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.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
OH5  NBI  N1   N  0  1  N  N  N  -3.916  22.876  13.124   0.121   1.291   1.138  NBI  OH5   1  
OH5  CBJ  C1   C  0  1  N  N  R  -4.032  21.427  13.247   0.346   0.551  -0.111  CBJ  OH5   2  
OH5  CBL  C2   C  0  1  N  N  N  -2.907  20.731  12.466   1.668   0.999  -0.738  CBL  OH5   3  
OH5  CBT  C3   C  0  1  N  N  S  -1.932  19.927  13.339   2.828   0.596   0.175  CBT  OH5   4  
OH5  CBX  C4   C  0  1  N  N  N  -2.579  18.655  13.870   4.131   1.186  -0.366  CBX  OH5   5  
OH5  CBU  C5   C  0  1  N  N  N  -1.367  20.787  14.477   2.935  -0.906   0.217  CBU  OH5   6  
OH5  O    O1   O  0  1  N  N  N  -1.907  20.714  15.600   3.889  -1.490   0.961  O    OH5   7  
OH5  OXT  O2   O  0  1  N  N  N  -0.388  21.515  14.227   2.164  -1.585  -0.418  OXT  OH5   8  
OH5  CBM  C6   C  0  1  N  N  N  -5.426  20.977  12.793  -0.801   0.832  -1.083  CBM  OH5   9  
OH5  CBN  C7   C  0  1  Y  N  N  -6.540  21.569  13.627  -2.085   0.281  -0.519  CBN  OH5  10  
OH5  CBO  C8   C  0  1  Y  N  N  -7.105  20.859  14.675  -2.882   1.073   0.287  CBO  OH5  11  
OH5  CBP  C9   C  0  1  Y  N  N  -8.118  21.417  15.441  -4.060   0.567   0.805  CBP  OH5  12  
OH5  CBQ  C10  C  0  1  Y  N  N  -8.576  22.687  15.169  -4.440  -0.730   0.517  CBQ  OH5  13  
OH5  CBR  C11  C  0  1  Y  N  N  -8.023  23.403  14.138  -3.644  -1.522  -0.289  CBR  OH5  14  
OH5  CBS  C12  C  0  1  Y  N  N  -7.010  22.846  13.373  -2.469  -1.014  -0.812  CBS  OH5  15  
OH5  H1   H1   H  0  1  N  N  N  -4.654  23.315  13.637   0.078   2.285   0.967  H1   OH5  16  
OH5  H2   H2   H  0  1  N  N  N  -3.034  23.172  13.490  -0.713   0.968   1.605  H2   OH5  17  
OH5  H4   H4   H  0  1  N  N  N  -3.921  21.154  14.307   0.388  -0.517   0.102  H4   OH5  18  
OH5  H5   H5   H  0  1  N  N  N  -3.366  20.044  11.740   1.788   0.522  -1.710  H5   OH5  19  
OH5  H6   H6   H  0  1  N  N  N  -2.333  21.501  11.929   1.663   2.082  -0.863  H6   OH5  20  
OH5  H7   H7   H  0  1  N  N  N  -1.087  19.629  12.701   2.647   0.976   1.181  H7   OH5  21  
OH5  H8   H8   H  0  1  N  N  N  -1.855  18.105  14.489   4.333   0.775  -1.355  H8   OH5  22  
OH5  H9   H9   H  0  1  N  N  N  -3.457  18.917  14.479   4.039   2.270  -0.435  H9   OH5  23  
OH5  H10  H10  H  0  1  N  N  N  -2.893  18.024  13.026   4.951   0.934   0.306  H10  OH5  24  
OH5  H11  H11  H  0  1  N  N  N  -1.456  21.290  16.207   3.918  -2.457   0.956  H11  OH5  25  
OH5  H12  H12  H  0  1  N  N  N  -5.570  21.285  11.747  -0.900   1.908  -1.227  H12  OH5  26  
OH5  H13  H13  H  0  1  N  N  N  -5.480  19.881  12.863  -0.591   0.355  -2.041  H13  OH5  27  
OH5  H14  H14  H  0  1  N  N  N  -6.753  19.862  14.897  -2.584   2.086   0.512  H14  OH5  28  
OH5  H15  H15  H  0  1  N  N  N  -8.550  20.853  16.255  -4.682   1.185   1.435  H15  OH5  29  
OH5  H16  H16  H  0  1  N  N  N  -9.367  23.117  15.765  -5.360  -1.126   0.922  H16  OH5  30  
OH5  H17  H17  H  0  1  N  N  N  -8.377  24.400  13.922  -3.941  -2.536  -0.514  H17  OH5  31  
OH5  H18  H18  H  0  1  N  N  N  -6.580  23.418  12.565  -1.848  -1.631  -1.445  H18  OH5  32  
#   #
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
OH5  CBL  CBJ  SING  N  N   1  
OH5  CBL  CBT  SING  N  N   2  
OH5  CBM  CBJ  SING  N  N   3  
OH5  CBM  CBN  SING  N  N   4  
OH5  NBI  CBJ  SING  N  N   5  
OH5  CBT  CBX  SING  N  N   6  
OH5  CBT  CBU  SING  N  N   7  
OH5  CBS  CBN  DOUB  Y  N   8  
OH5  CBS  CBR  SING  Y  N   9  
OH5  CBN  CBO  SING  Y  N  10  
OH5  CBR  CBQ  DOUB  Y  N  11  
OH5  OXT  CBU  DOUB  N  N  12  
OH5  CBU  O    SING  N  N  13  
OH5  CBO  CBP  DOUB  Y  N  14  
OH5  CBQ  CBP  SING  Y  N  15  
OH5  NBI  H1   SING  N  N  16  
OH5  NBI  H2   SING  N  N  17  
OH5  CBJ  H4   SING  N  N  18  
OH5  CBL  H5   SING  N  N  19  
OH5  CBL  H6   SING  N  N  20  
OH5  CBT  H7   SING  N  N  21  
OH5  CBX  H8   SING  N  N  22  
OH5  CBX  H9   SING  N  N  23  
OH5  CBX  H10  SING  N  N  24  
OH5  O    H11  SING  N  N  25  
OH5  CBM  H12  SING  N  N  26  
OH5  CBM  H13  SING  N  N  27  
OH5  CBO  H14  SING  N  N  28  
OH5  CBP  H15  SING  N  N  29  
OH5  CBQ  H16  SING  N  N  30  
OH5  CBR  H17  SING  N  N  31  
OH5  CBS  H18  SING  N  N  32  
#   #
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
OH5  InChI             InChI                 1.03   "InChI=1S/C12H17NO2/c1-9(12(14)15)7-11(13)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)/t9-,11+/m0/s1"  
OH5  InChIKey          InChI                 1.03   TVHNWAKCVXFPNB-GXSJLCMTSA-N  
OH5  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](C[C@@H](N)Cc1ccccc1)C(O)=O"  
OH5  SMILES            CACTVS                3.385  "C[CH](C[CH](N)Cc1ccccc1)C(O)=O"  
OH5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](C[C@H](Cc1ccccc1)N)C(=O)O"  
OH5  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(CC(Cc1ccccc1)N)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          OH5
_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},4~{R})-4-azanyl-2-methyl-5-phenyl-pentanoic 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
OH5  "Create component"  2020-03-10  PDBE  
OH5  "Initial release"   2021-03-31  RCSB  
##
