data_4SW
#

_chem_comp.id                                   4SW
_chem_comp.name                                 "(2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H21 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-07
_chem_comp.pdbx_modified_date                   2021-11-26
_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                       191.268
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    4SW
_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       7OYX
_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
4SW  C01   C1   C  0  1  N  N  N  23.992  59.302  -26.033  -3.407   1.233  -1.419  C01   4SW   1  
4SW  C02   C2   C  0  1  N  N  S  22.527  59.411  -25.767  -3.698   0.789   0.016  C02   4SW   2  
4SW  C03   C3   C  0  1  N  N  N  22.092  58.098  -25.078  -2.990  -0.538   0.292  C03   4SW   3  
4SW  C05   C4   C  0  1  N  N  R  20.400  57.605  -23.558  -0.838  -1.592   0.236  C05   4SW   4  
4SW  C06   C5   C  0  1  N  N  N  18.964  57.178  -23.832  -0.331  -1.607   1.680  C06   4SW   5  
4SW  C07   C6   C  0  1  N  N  N  20.589  58.603  -22.298   0.354  -1.629  -0.723  C07   4SW   6  
4SW  C09   C7   C  0  1  N  N  N  19.385  60.546  -21.636   2.395  -0.494  -1.263  C09   4SW   7  
4SW  C10   C8   C  0  1  N  N  N  18.462  60.598  -20.417   3.270   0.692  -0.850  C10   4SW   8  
4SW  C12   C9   C  0  1  N  N  N  16.833  62.342  -21.030   4.610   1.528   0.952  C12   4SW   9  
4SW  N13   N1   N  0  1  N  N  N  22.215  60.577  -24.911  -3.210   1.810   0.953  N13   4SW  10  
4SW  O04   O1   O  0  1  N  N  N  20.816  58.393  -24.617  -1.596  -0.402   0.010  O04   4SW  11  
4SW  O08   O2   O  0  1  N  N  N  19.315  59.179  -22.027   1.242  -0.551  -0.420  O08   4SW  12  
4SW  O11   O3   O  0  1  N  N  N  17.163  60.885  -20.988   3.776   0.474   0.469  O11   4SW  13  
4SW  H011  H1   H  0  0  N  N  N  24.345  60.220  -26.525  -2.333   1.361  -1.549  H011  4SW  14  
4SW  H013  H2   H  0  0  N  N  N  24.528  59.167  -25.082  -3.770   0.476  -2.114  H013  4SW  15  
4SW  H012  H3   H  0  0  N  N  N  24.182  58.439  -26.687  -3.912   2.179  -1.616  H012  4SW  16  
4SW  H021  H4   H  0  0  N  N  N  21.989  59.502  -26.722  -4.773   0.662   0.146  H021  4SW  17  
4SW  H031  H5   H  0  0  N  N  N  22.070  57.264  -25.795  -3.123  -0.810   1.339  H031  4SW  18  
4SW  H032  H6   H  0  0  N  N  N  22.765  57.847  -24.245  -3.415  -1.316  -0.342  H032  4SW  19  
4SW  H051  H7   H  0  0  N  N  N  21.040  56.722  -23.415  -1.470  -2.464   0.064  H051  4SW  20  
4SW  H063  H8   H  0  0  N  N  N  18.604  56.548  -23.005   0.301  -0.736   1.852  H063  4SW  21  
4SW  H061  H9   H  0  0  N  N  N  18.326  58.070  -23.918  -1.180  -1.581   2.363  H061  4SW  22  
4SW  H062  H10  H  0  0  N  N  N  18.924  56.607  -24.771   0.247  -2.515   1.853  H062  4SW  23  
4SW  H072  H11  H  0  0  N  N  N  20.944  58.041  -21.421   0.881  -2.576  -0.612  H072  4SW  24  
4SW  H071  H12  H  0  0  N  N  N  21.315  59.391  -22.546  -0.002  -1.529  -1.748  H071  4SW  25  
4SW  H092  H13  H  0  0  N  N  N  20.413  60.829  -21.367   2.081  -0.370  -2.299  H092  4SW  26  
4SW  H091  H14  H  0  0  N  N  N  19.021  61.206  -22.437   2.964  -1.418  -1.163  H091  4SW  27  
4SW  H101  H15  H  0  0  N  N  N  18.455  59.633  -19.888   4.102   0.789  -1.547  H101  4SW  28  
4SW  H102  H16  H  0  0  N  N  N  18.771  61.394  -19.724   2.675   1.605  -0.864  H102  4SW  29  
4SW  H122  H17  H  0  0  N  N  N  15.836  62.480  -21.474   5.470   1.643   0.293  H122  4SW  30  
4SW  H123  H18  H  0  0  N  N  N  16.838  62.749  -20.008   4.043   2.459   0.975  H123  4SW  31  
4SW  H121  H19  H  0  0  N  N  N  17.582  62.870  -21.639   4.954   1.287   1.959  H121  4SW  32  
4SW  H132  H20  H  0  0  N  N  N  21.229  60.621  -24.753  -2.206   1.901   0.897  H132  4SW  33  
4SW  H1    H21  H  0  1  N  N  N  22.689  60.484  -24.035  -3.663   2.696   0.790  H1    4SW  34  
#   #
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
4SW  C01  C02   SING  N  N   1  
4SW  C02  C03   SING  N  N   2  
4SW  C02  N13   SING  N  N   3  
4SW  C03  O04   SING  N  N   4  
4SW  O04  C05   SING  N  N   5  
4SW  C06  C05   SING  N  N   6  
4SW  C05  C07   SING  N  N   7  
4SW  C07  O08   SING  N  N   8  
4SW  O08  C09   SING  N  N   9  
4SW  C09  C10   SING  N  N  10  
4SW  C12  O11   SING  N  N  11  
4SW  O11  C10   SING  N  N  12  
4SW  C01  H011  SING  N  N  13  
4SW  C01  H013  SING  N  N  14  
4SW  C01  H012  SING  N  N  15  
4SW  C02  H021  SING  N  N  16  
4SW  C03  H031  SING  N  N  17  
4SW  C03  H032  SING  N  N  18  
4SW  C05  H051  SING  N  N  19  
4SW  C06  H063  SING  N  N  20  
4SW  C06  H061  SING  N  N  21  
4SW  C06  H062  SING  N  N  22  
4SW  C07  H072  SING  N  N  23  
4SW  C07  H071  SING  N  N  24  
4SW  C09  H092  SING  N  N  25  
4SW  C09  H091  SING  N  N  26  
4SW  C10  H101  SING  N  N  27  
4SW  C10  H102  SING  N  N  28  
4SW  C12  H122  SING  N  N  29  
4SW  C12  H123  SING  N  N  30  
4SW  C12  H121  SING  N  N  31  
4SW  N13  H132  SING  N  N  32  
4SW  N13  H1    SING  N  N  33  
#   #
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
4SW  InChI             InChI                 1.03   "InChI=1S/C9H21NO3/c1-8(10)6-13-9(2)7-12-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9+/m0/s1"  
4SW  InChIKey          InChI                 1.03   JKCPHDAMWZLSSR-DTWKUNHWSA-N  
4SW  SMILES_CANONICAL  CACTVS                3.385  "COCCOC[C@@H](C)OC[C@H](C)N"  
4SW  SMILES            CACTVS                3.385  "COCCOC[CH](C)OC[CH](C)N"  
4SW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](CO[C@H](C)COCCOC)N"  
4SW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(COC(C)COCCOC)N"  
#
_pdbx_chem_comp_identifier.comp_id          4SW
_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})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
4SW  "Create component"  2021-07-07  PDBE  
4SW  "Initial release"   2021-12-01  RCSB  
##
