data_T9G
#

_chem_comp.id                                   T9G
_chem_comp.name                                 "2-[(1R)-1-aminopropyl]phenol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H13 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-18
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       151.206
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9G
_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       5RBP
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
T9G  C4   C1   C  0  1  Y  N  N  20.755  -2.327  60.130  -0.797   1.403  -0.113  C4   T9G   1  
T9G  C5   C2   C  0  1  Y  N  N  21.109  -1.951  61.418  -2.156   1.450  -0.362  C5   T9G   2  
T9G  C6   C3   C  0  1  Y  N  N  21.218  -0.624  61.744  -2.907   0.289  -0.331  C6   T9G   3  
T9G  C7   C4   C  0  1  Y  N  N  21.000   0.348  60.779  -2.302  -0.920  -0.051  C7   T9G   4  
T9G  C8   C5   C  0  1  Y  N  N  20.645  -0.027  59.481  -0.938  -0.970   0.199  C8   T9G   5  
T9G  O    O1   O  0  1  N  N  N  20.424   0.911  58.528  -0.339  -2.159   0.474  O    T9G   6  
T9G  C3   C6   C  0  1  Y  N  N  20.499  -1.376  59.146  -0.185   0.195   0.162  C3   T9G   7  
T9G  C2   C7   C  0  1  N  N  R  20.011  -1.803  57.768   1.297   0.144   0.433  C2   T9G   8  
T9G  N    N1   N  0  1  N  N  N  18.836  -2.735  57.869   1.750   1.453   0.922  N    T9G   9  
T9G  C1   C8   C  0  1  N  N  N  21.122  -2.485  56.961   2.039  -0.203  -0.859  C1   T9G  10  
T9G  C    C9   C  0  1  N  N  N  22.174  -1.533  56.477   3.530  -0.377  -0.559  C    T9G  11  
T9G  H1   H1   H  0  1  N  N  N  20.677  -3.376  59.887  -0.212   2.310  -0.138  H1   T9G  12  
T9G  H2   H2   H  0  1  N  N  N  21.299  -2.706  62.166  -2.631   2.394  -0.581  H2   T9G  13  
T9G  H3   H3   H  0  1  N  N  N  21.474  -0.335  62.753  -3.969   0.329  -0.526  H3   T9G  14  
T9G  H4   H4   H  0  1  N  N  N  21.105   1.393  61.031  -2.889  -1.826  -0.026  H4   T9G  15  
T9G  H5   H5   H  0  1  N  N  N  20.560   1.776  58.897  -0.013  -2.625  -0.308  H5   T9G  16  
T9G  H6   H6   H  0  1  N  N  N  19.695  -0.902  57.221   1.503  -0.617   1.185  H6   T9G  17  
T9G  H7   H7   H  0  1  N  N  N  18.107  -2.297  58.394   1.570   2.175   0.242  H7   T9G  18  
T9G  H8   H8   H  0  1  N  N  N  18.502  -2.951  56.951   1.321   1.676   1.808  H8   T9G  19  
T9G  H10  H10  H  0  1  N  N  N  20.668  -2.977  56.088   1.641  -1.130  -1.270  H10  T9G  20  
T9G  H11  H11  H  0  1  N  N  N  21.603  -3.241  57.599   1.906   0.602  -1.582  H11  T9G  21  
T9G  H12  H12  H  0  1  N  N  N  22.936  -2.086  55.908   3.928   0.551  -0.149  H12  T9G  22  
T9G  H13  H13  H  0  1  N  N  N  21.711  -0.775  55.828   3.663  -1.181   0.163  H13  T9G  23  
T9G  H14  H14  H  0  1  N  N  N  22.646  -1.039  57.339   4.059  -0.623  -1.480  H14  T9G  24  
#   #
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
T9G  C   C1   SING  N  N   1  
T9G  C1  C2   SING  N  N   2  
T9G  C2  N    SING  N  N   3  
T9G  C2  C3   SING  N  N   4  
T9G  O   C8   SING  N  N   5  
T9G  C3  C8   DOUB  Y  N   6  
T9G  C3  C4   SING  Y  N   7  
T9G  C8  C7   SING  Y  N   8  
T9G  C4  C5   DOUB  Y  N   9  
T9G  C7  C6   DOUB  Y  N  10  
T9G  C5  C6   SING  Y  N  11  
T9G  C4  H1   SING  N  N  12  
T9G  C5  H2   SING  N  N  13  
T9G  C6  H3   SING  N  N  14  
T9G  C7  H4   SING  N  N  15  
T9G  O   H5   SING  N  N  16  
T9G  C2  H6   SING  N  N  17  
T9G  N   H7   SING  N  N  18  
T9G  N   H8   SING  N  N  19  
T9G  C1  H10  SING  N  N  20  
T9G  C1  H11  SING  N  N  21  
T9G  C   H12  SING  N  N  22  
T9G  C   H13  SING  N  N  23  
T9G  C   H14  SING  N  N  24  
#   #
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
T9G  SMILES            ACDLabs               12.01  "c1cccc(O)c1C(N)CC"  
T9G  InChI             InChI                 1.03   "InChI=1S/C9H13NO/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,8,11H,2,10H2,1H3/t8-/m1/s1"  
T9G  InChIKey          InChI                 1.03   SJYRIEHMQRIBEN-MRVPVSSYSA-N  
T9G  SMILES_CANONICAL  CACTVS                3.385  "CC[C@@H](N)c1ccccc1O"  
T9G  SMILES            CACTVS                3.385  "CC[CH](N)c1ccccc1O"  
T9G  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC[C@H](c1ccccc1O)N"  
T9G  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(c1ccccc1O)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
T9G  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-[(1R)-1-aminopropyl]phenol"  
T9G  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[(1~{R})-1-azanylpropyl]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
T9G  "Create component"  2020-03-18  RCSB  
T9G  "Initial release"   2020-06-03  RCSB  
##
