data_WH7
#

_chem_comp.id                                   WH7
_chem_comp.name                                 "(2R)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H13 Cl2 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       234.122
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WH7
_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       5RZ4
_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
WH7  C4   C1   C   0  1  Y  N  N   9.632  -12.920  -5.179   1.108  -0.013  -0.313  C4   WH7   1  
WH7  C5   C2   C   0  1  Y  N  N   9.356  -12.278  -3.974   1.819  -1.143   0.052  C5   WH7   2  
WH7  C6   C3   C   0  1  Y  N  N   8.081  -11.830  -3.615   3.052  -1.015   0.667  C6   WH7   3  
WH7  C7   C4   C   0  1  Y  N  N   7.022  -12.038  -4.505   3.573   0.241   0.916  C7   WH7   4  
WH7  C8   C5   C   0  1  Y  N  N   7.242  -12.677  -5.731   2.863   1.369   0.552  C8   WH7   5  
WH7  N    N1   N   0  1  N  N  N  11.125  -13.858  -6.906  -1.289  -0.182   0.047  N    WH7   6  
WH7  C    C6   C   0  1  N  N  N  14.167  -12.685  -6.928  -5.054  -0.608  -0.095  C    WH7   7  
WH7  O    O1   O   0  1  N  N  N  12.552  -12.579  -8.747  -3.705   0.915   1.208  O    WH7   8  
WH7  C1   C7   C   0  1  N  N  R  13.324  -13.448  -7.971  -3.684  -0.343   0.532  C1   WH7   9  
WH7  C2   C8   C   0  1  N  N  N  12.404  -14.523  -7.277  -2.618  -0.316  -0.565  C2   WH7  10  
WH7  C3   C9   C   0  1  N  N  N  11.038  -13.412  -5.496  -0.237  -0.152  -0.978  C3   WH7  11  
WH7  C9   C10  C   0  1  Y  N  N   8.537  -13.098  -6.038   1.631   1.243  -0.064  C9   WH7  12  
WH7  CL   CL1  CL  0  0  N  N  N  10.643  -12.043  -2.864   1.164  -2.720  -0.261  CL   WH7  13  
WH7  CL1  CL2  CL  0  0  N  N  N   8.786  -13.867  -7.548   0.740   2.661  -0.522  CL1  WH7  14  
WH7  H10  H1   H   0  1  N  N  N   7.917  -11.334  -2.670   3.606  -1.896   0.952  H10  WH7  15  
WH7  H11  H2   H   0  1  N  N  N   6.029  -11.704  -4.245   4.536   0.340   1.396  H11  WH7  16  
WH7  H12  H3   H   0  1  N  N  N   6.429  -12.840  -6.423   3.271   2.350   0.748  H12  WH7  17  
WH7  H13  H4   H   0  1  N  N  N  11.010  -13.056  -7.493  -1.243   0.636   0.636  H13  WH7  18  
WH7  H2   H6   H   0  1  N  N  N  14.759  -13.401  -6.339  -5.286   0.183  -0.808  H2   WH7  19  
WH7  H3   H7   H   0  1  N  N  N  14.843  -11.987  -7.443  -5.038  -1.568  -0.611  H3   WH7  20  
WH7  H1   H8   H   0  1  N  N  N  13.500  -12.122  -6.258  -5.814  -0.628   0.686  H1   WH7  21  
WH7  H4   H9   H   0  1  N  N  N  12.047  -13.080  -9.377  -3.905   1.667   0.633  H4   WH7  22  
WH7  H    H10  H   0  1  N  N  N  14.022  -13.994  -8.623  -3.452  -1.135   1.245  H    WH7  23  
WH7  H5   H11  H   0  1  N  N  N  12.207  -15.352  -7.973  -2.799   0.530  -1.227  H5   WH7  24  
WH7  H6   H12  H   0  1  N  N  N  12.899  -14.912  -6.375  -2.661  -1.242  -1.138  H6   WH7  25  
WH7  H8   H13  H   0  1  N  N  N  11.285  -14.255  -4.834  -0.403   0.696  -1.643  H8   WH7  26  
WH7  H9   H14  H   0  1  N  N  N  11.754  -12.594  -5.330  -0.265  -1.077  -1.554  H9   WH7  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
WH7  C   C1   SING  N  N   1  
WH7  O   C1   SING  N  N   2  
WH7  C1  C2   SING  N  N   3  
WH7  C2  N    SING  N  N   4  
WH7  N   C3   SING  N  N   5  
WH7  C3  C4   SING  N  N   6  
WH7  C4  C5   SING  Y  N   7  
WH7  CL  C5   SING  N  N   8  
WH7  C5  C6   DOUB  Y  N   9  
WH7  C6  C7   SING  Y  N  10  
WH7  C7  C8   DOUB  Y  N  11  
WH7  C8  C9   SING  Y  N  12  
WH7  C4  C9   DOUB  Y  N  13  
WH7  C9  CL1  SING  N  N  14  
WH7  C6  H10  SING  N  N  15  
WH7  C7  H11  SING  N  N  16  
WH7  C8  H12  SING  N  N  17  
WH7  N   H13  SING  N  N  18  
WH7  C   H2   SING  N  N  19  
WH7  C   H3   SING  N  N  20  
WH7  C   H1   SING  N  N  21  
WH7  O   H4   SING  N  N  22  
WH7  C1  H    SING  N  N  23  
WH7  C2  H5   SING  N  N  24  
WH7  C2  H6   SING  N  N  25  
WH7  C3  H8   SING  N  N  26  
WH7  C3  H9   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
WH7  SMILES            ACDLabs               12.01  "c1(c(cccc1Cl)Cl)CNCC(C)O"  
WH7  InChI             InChI                 1.03   "InChI=1S/C10H13Cl2NO/c1-7(14)5-13-6-8-9(11)3-2-4-10(8)12/h2-4,7,13-14H,5-6H2,1H3/t7-/m1/s1"  
WH7  InChIKey          InChI                 1.03   BNJMFYUVZZATLR-SSDOTTSWSA-N  
WH7  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](O)CNCc1c(Cl)cccc1Cl"  
WH7  SMILES            CACTVS                3.385  "C[CH](O)CNCc1c(Cl)cccc1Cl"  
WH7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](CNCc1c(cccc1Cl)Cl)O"  
WH7  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(CNCc1c(cccc1Cl)Cl)O"  
#   #
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
WH7  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol"  
WH7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-1-[[2,6-bis(chloranyl)phenyl]methylamino]propan-2-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WH7  "Create component"  2020-10-30  RCSB  
WH7  "Initial release"   2020-11-11  RCSB  
##
