data_WND
#

_chem_comp.id                                   WND
_chem_comp.name                                 "2-methyl-1-[(oxan-4-yl)amino]propan-2-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H19 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-30
_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                       173.253
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WND
_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       5RWV
_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
WND  C01  C1   C  0  1  N  N  N  -41.665  -1.433  -17.946   3.790   0.835  -0.839  C01  WND   1  
WND  C02  C2   C  0  1  N  N  N  -40.918  -2.690  -17.480   2.764   0.052  -0.018  C02  WND   2  
WND  C03  C3   C  0  1  N  N  N  -41.167  -2.976  -16.005   2.800   0.531   1.434  C03  WND   3  
WND  C05  C4   C  0  1  N  N  N  -39.392  -2.592  -17.677   1.366   0.281  -0.596  C05  WND   4  
WND  C07  C5   C  0  1  N  N  N  -37.539  -1.641  -16.313  -0.989  -0.174  -0.264  C07  WND   5  
WND  C08  C6   C  0  1  N  N  N  -36.958  -0.303  -16.141  -1.898  -1.307   0.222  C08  WND   6  
WND  C09  C7   C  0  1  N  N  N  -35.682  -0.279  -15.296  -3.326  -1.050  -0.264  C09  WND   7  
WND  C11  C8   C  0  1  N  N  N  -36.293  -2.517  -14.385  -2.985   1.324  -0.246  C11  WND   8  
WND  C12  C9   C  0  1  N  N  N  -37.668  -2.340  -15.025  -1.543   1.162   0.242  C12  WND   9  
WND  N06  N1   N  0  1  N  N  N  -38.833  -1.447  -16.959   0.369  -0.373   0.262  N06  WND  10  
WND  O04  O1   O  0  1  N  N  N  -41.467  -3.757  -18.204   3.078  -1.341  -0.068  O04  WND  11  
WND  O10  O2   O  0  1  N  N  N  -35.626  -1.230  -14.186  -3.769   0.222   0.215  O10  WND  12  
WND  H1   H1   H  0  1  N  N  N  -41.276  -0.555  -17.410   4.786   0.672  -0.428  H1   WND  13  
WND  H2   H2   H  0  1  N  N  N  -41.516  -1.298  -19.027   3.764   0.494  -1.874  H2   WND  14  
WND  H3   H3   H  0  1  N  N  N  -42.739  -1.545  -17.735   3.551   1.898  -0.801  H3   WND  15  
WND  H4   H4   H  0  1  N  N  N  -40.750  -2.159  -15.397   2.561   1.594   1.472  H4   WND  16  
WND  H5   H5   H  0  1  N  N  N  -42.249  -3.052  -15.824   2.069  -0.027   2.020  H5   WND  17  
WND  H6   H6   H  0  1  N  N  N  -40.682  -3.924  -15.728   3.796   0.368   1.846  H6   WND  18  
WND  H7   H7   H  0  1  N  N  N  -38.923  -3.513  -17.302   1.162   1.351  -0.640  H7   WND  19  
WND  H8   H8   H  0  1  N  N  N  -39.176  -2.482  -18.750   1.314  -0.141  -1.600  H8   WND  20  
WND  H9   H9   H  0  1  N  N  N  -36.890  -2.231  -16.977  -0.962  -0.169  -1.353  H9   WND  21  
WND  H10  H10  H  0  1  N  N  N  -36.721   0.101  -17.136  -1.542  -2.257  -0.179  H10  WND  22  
WND  H11  H11  H  0  1  N  N  N  -37.707   0.339  -15.654  -1.885  -1.343   1.311  H11  WND  23  
WND  H12  H12  H  0  1  N  N  N  -34.833  -0.491  -15.963  -3.345  -1.054  -1.354  H12  WND  24  
WND  H13  H13  H  0  1  N  N  N  -35.575   0.733  -14.877  -3.985  -1.831   0.114  H13  WND  25  
WND  H14  H14  H  0  1  N  N  N  -36.413  -3.012  -13.410  -3.399   2.253   0.147  H14  WND  26  
WND  H15  H15  H  0  1  N  N  N  -35.671  -3.144  -15.041  -3.000   1.351  -1.335  H15  WND  27  
WND  H16  H16  H  0  1  N  N  N  -38.309  -1.750  -14.353  -1.523   1.176   1.331  H16  WND  28  
WND  H17  H17  H  0  1  N  N  N  -38.122  -3.328  -15.191  -0.933   1.979  -0.145  H17  WND  29  
WND  H18  H18  H  0  1  N  N  N  -38.734  -0.698  -17.614   0.574  -1.355   0.371  H18  WND  30  
WND  H20  H20  H  0  1  N  N  N  -41.037  -4.566  -17.952   3.073  -1.714  -0.960  H20  WND  31  
#   #
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
WND  O04  C02  SING  N  N   1  
WND  C01  C02  SING  N  N   2  
WND  C05  C02  SING  N  N   3  
WND  C05  N06  SING  N  N   4  
WND  C02  C03  SING  N  N   5  
WND  N06  C07  SING  N  N   6  
WND  C07  C08  SING  N  N   7  
WND  C07  C12  SING  N  N   8  
WND  C08  C09  SING  N  N   9  
WND  C09  O10  SING  N  N  10  
WND  C12  C11  SING  N  N  11  
WND  C11  O10  SING  N  N  12  
WND  C01  H1   SING  N  N  13  
WND  C01  H2   SING  N  N  14  
WND  C01  H3   SING  N  N  15  
WND  C03  H4   SING  N  N  16  
WND  C03  H5   SING  N  N  17  
WND  C03  H6   SING  N  N  18  
WND  C05  H7   SING  N  N  19  
WND  C05  H8   SING  N  N  20  
WND  C07  H9   SING  N  N  21  
WND  C08  H10  SING  N  N  22  
WND  C08  H11  SING  N  N  23  
WND  C09  H12  SING  N  N  24  
WND  C09  H13  SING  N  N  25  
WND  C11  H14  SING  N  N  26  
WND  C11  H15  SING  N  N  27  
WND  C12  H16  SING  N  N  28  
WND  C12  H17  SING  N  N  29  
WND  N06  H18  SING  N  N  30  
WND  O04  H20  SING  N  N  31  
#   #
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
WND  SMILES            ACDLabs               12.01  "CC(C)(CNC1CCOCC1)O"  
WND  InChI             InChI                 1.03   "InChI=1S/C9H19NO2/c1-9(2,11)7-10-8-3-5-12-6-4-8/h8,10-11H,3-7H2,1-2H3"  
WND  InChIKey          InChI                 1.03   JRCNNLWYWYAKEO-UHFFFAOYSA-N  
WND  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(O)CNC1CCOCC1"  
WND  SMILES            CACTVS                3.385  "CC(C)(O)CNC1CCOCC1"  
WND  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(CNC1CCOCC1)O"  
WND  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(CNC1CCOCC1)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
WND  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-methyl-1-[(oxan-4-yl)amino]propan-2-ol"  
WND  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-methyl-1-(oxan-4-ylamino)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
WND  "Create component"  2020-10-30  RCSB  
WND  "Initial release"   2020-11-11  RCSB  
##
