data_GKU
#

_chem_comp.id                                   GKU
_chem_comp.name                                 "4-[(2R)-2-(methylamino)propyl]phenol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H15 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-04
_chem_comp.pdbx_modified_date                   2021-08-27
_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                       165.232
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GKU
_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       7CX1
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
GKU  C    C1   C  0  1  N  N  N  -54.386  -11.671   9.815   3.659  -0.910   0.061  C    GKU   1  
GKU  OH   O1   O  0  1  N  N  N  -61.668  -13.393   7.444  -3.994   0.588   0.317  OH   GKU   2  
GKU  CZ   C2   C  0  1  Y  N  N  -60.414  -12.851   7.797  -2.724   0.164   0.089  CZ   GKU   3  
GKU  CE1  C3   C  0  1  Y  N  N  -60.333  -11.928   8.837  -2.183  -0.856   0.858  CE1  GKU   4  
GKU  CD1  C4   C  0  1  Y  N  N  -59.114  -11.391   9.176  -0.891  -1.286   0.623  CD1  GKU   5  
GKU  CE2  C5   C  0  1  Y  N  N  -59.272  -13.245   7.096  -1.967   0.747  -0.918  CE2  GKU   6  
GKU  CD2  C6   C  0  1  Y  N  N  -58.052  -12.705   7.448  -0.676   0.313  -1.148  CD2  GKU   7  
GKU  CG   C7   C  0  1  Y  N  N  -57.979  -11.778   8.481  -0.137  -0.700  -0.377  CG   GKU   8  
GKU  CB   C8   C  0  1  N  N  N  -56.642  -11.196   8.910   1.272  -1.170  -0.630  CB   GKU   9  
GKU  CA   C9   C  0  1  N  N  R  -55.681  -12.336   9.293   2.243  -0.352   0.223  CA   GKU  10  
GKU  N    N1   N  0  1  N  N  N  -56.127  -13.334  10.280   2.217   1.050  -0.214  N    GKU  11  
GKU  C10  C10  C  0  1  N  N  N  -55.629  -14.685   9.928   2.628   1.949   0.873  C10  GKU  12  
GKU  H3   H1   H  0  1  N  N  N  -53.664  -12.449  10.103   3.678  -1.951   0.385  H3   GKU  13  
GKU  H2   H2   H  0  1  N  N  N  -53.952  -11.043   9.023   3.955  -0.850  -0.986  H2   GKU  14  
GKU  H1   H3   H  0  1  N  N  N  -54.621  -11.047  10.690   4.351  -0.327   0.668  H1   GKU  15  
GKU  H4   H4   H  0  1  N  N  N  -62.341  -13.030   8.008  -4.059   1.307   0.961  H4   GKU  16  
GKU  H5   H5   H  0  1  N  N  N  -61.223  -11.636   9.374  -2.772  -1.314   1.639  H5   GKU  17  
GKU  H6   H6   H  0  1  N  N  N  -59.041  -10.672   9.979  -0.470  -2.080   1.222  H6   GKU  18  
GKU  H7   H7   H  0  1  N  N  N  -59.343  -13.961   6.291  -2.388   1.538  -1.521  H7   GKU  19  
GKU  H8   H8   H  0  1  N  N  N  -57.156  -13.002   6.922  -0.087   0.766  -1.932  H8   GKU  20  
GKU  H9   H9   H  0  1  N  N  N  -56.211  -10.618   8.079   1.356  -2.224  -0.366  H9   GKU  21  
GKU  H10  H10  H  0  1  N  N  N  -56.791  -10.536   9.777   1.515  -1.039  -1.684  H10  GKU  22  
GKU  H11  H11  H  0  1  N  N  N  -55.421  -12.868   8.366   1.947  -0.412   1.270  H11  GKU  23  
GKU  H13  H12  H  0  1  N  N  N  -55.778  -13.081  11.182   2.793   1.185  -1.032  H13  GKU  24  
GKU  H16  H14  H  0  1  N  N  N  -55.975  -15.411  10.679   2.600   2.980   0.522  H16  GKU  25  
GKU  H14  H15  H  0  1  N  N  N  -56.013  -14.971   8.938   1.948   1.833   1.717  H14  GKU  26  
GKU  H15  H16  H  0  1  N  N  N  -54.529  -14.676   9.906   3.642   1.699   1.187  H15  GKU  27  
#   #
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
GKU  CE2  CD2  DOUB  Y  N   1  
GKU  CE2  CZ   SING  Y  N   2  
GKU  OH   CZ   SING  N  N   3  
GKU  CD2  CG   SING  Y  N   4  
GKU  CZ   CE1  DOUB  Y  N   5  
GKU  CG   CB   SING  N  N   6  
GKU  CG   CD1  DOUB  Y  N   7  
GKU  CE1  CD1  SING  Y  N   8  
GKU  CB   CA   SING  N  N   9  
GKU  CA   C    SING  N  N  10  
GKU  CA   N    SING  N  N  11  
GKU  C10  N    SING  N  N  12  
GKU  C    H3   SING  N  N  13  
GKU  C    H2   SING  N  N  14  
GKU  C    H1   SING  N  N  15  
GKU  OH   H4   SING  N  N  16  
GKU  CE1  H5   SING  N  N  17  
GKU  CD1  H6   SING  N  N  18  
GKU  CE2  H7   SING  N  N  19  
GKU  CD2  H8   SING  N  N  20  
GKU  CB   H9   SING  N  N  21  
GKU  CB   H10  SING  N  N  22  
GKU  CA   H11  SING  N  N  23  
GKU  N    H13  SING  N  N  24  
GKU  C10  H16  SING  N  N  25  
GKU  C10  H14  SING  N  N  26  
GKU  C10  H15  SING  N  N  27  
#   #
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
GKU  InChI             InChI                 1.03   "InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t8-/m1/s1"  
GKU  InChIKey          InChI                 1.03   SBUQZKJEOOQSBV-MRVPVSSYSA-N  
GKU  SMILES_CANONICAL  CACTVS                3.385  "CN[C@H](C)Cc1ccc(O)cc1"  
GKU  SMILES            CACTVS                3.385  "CN[CH](C)Cc1ccc(O)cc1"  
GKU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](Cc1ccc(cc1)O)NC"  
GKU  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(Cc1ccc(cc1)O)NC"  
#
_pdbx_chem_comp_identifier.comp_id          GKU
_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       "4-[(2~{R})-2-(methylamino)propyl]phenol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GKU  "Create component"  2020-09-04  PDBJ  
GKU  "Initial release"   2021-09-01  RCSB  
##
