data_E9E
#

_chem_comp.id                                   E9E
_chem_comp.name                                 "1-[methoxy(methyl)phosphoryl]oxyethane"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H11 O3 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-03-06
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       138.102
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E9E
_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       6FWE
_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
E9E  CAM  C1   C  0  1  N  N  N  -18.981   1.033  -1.481  -1.898  -0.228   0.265  CAM  E9E   1  
E9E  CAD  C2   C  0  1  N  N  N  -19.308  -0.440  -1.403  -3.256   0.281  -0.225  CAD  E9E   2  
E9E  OAL  O1   O  0  1  N  N  N  -18.782   1.237  -2.835  -0.860   0.599  -0.265  OAL  E9E   3  
E9E  PAO  P1   P  0  1  N  N  S  -18.703   2.768  -3.406   0.700   0.354   0.045  PAO  E9E   4  
E9E  CAE  C3   C  0  1  N  N  N  -17.243   2.923  -4.046   1.685   1.701  -0.689  CAE  E9E   5  
E9E  OAF  O2   O  0  1  N  N  N  -19.733   3.127  -4.525   0.914   0.328   1.509  OAF  E9E   6  
E9E  OAK  O3   O  0  1  N  N  N  -18.847   3.931  -2.103   1.159  -1.053  -0.589  OAK  E9E   7  
E9E  CAI  C4   C  0  1  N  N  N  -19.959   3.934  -1.180   0.648  -2.311  -0.144  CAI  E9E   8  
E9E  H1   H1   H  0  1  N  N  N  -18.071   1.267  -0.908  -1.869  -0.194   1.354  H1   E9E   9  
E9E  H2   H2   H  0  1  N  N  N  -19.816   1.644  -1.108  -1.752  -1.255  -0.071  H2   E9E  10  
E9E  H3   H3   H  0  1  N  N  N  -19.489  -0.721  -0.355  -4.048  -0.350   0.179  H3   E9E  11  
E9E  H4   H4   H  0  1  N  N  N  -20.209  -0.647  -1.999  -3.402   1.307   0.111  H4   E9E  12  
E9E  H5   H5   H  0  1  N  N  N  -18.464  -1.024  -1.799  -3.285   0.247  -1.314  H5   E9E  13  
E9E  H6   H6   H  0  1  N  N  N  -16.483   2.679  -3.290   1.374   2.654  -0.260  H6   E9E  14  
E9E  H7   H7   H  0  1  N  N  N  -17.143   2.238  -4.901   2.741   1.535  -0.479  H7   E9E  15  
E9E  H8   H8   H  0  1  N  N  N  -17.101   3.959  -4.388   1.527   1.720  -1.768  H8   E9E  16  
E9E  H9   H9   H  0  1  N  N  N  -19.832   4.751  -0.454   0.881  -2.444   0.913  H9   E9E  17  
E9E  H10  H10  H  0  1  N  N  N  -20.897   4.081  -1.736  -0.433  -2.334  -0.283  H10  E9E  18  
E9E  H11  H11  H  0  1  N  N  N  -19.996   2.972  -0.647   1.106  -3.114  -0.721  H11  E9E  19  
#   #
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
E9E  OAF  PAO  DOUB  N  N   1  
E9E  CAE  PAO  SING  N  N   2  
E9E  PAO  OAL  SING  N  N   3  
E9E  PAO  OAK  SING  N  N   4  
E9E  OAL  CAM  SING  N  N   5  
E9E  OAK  CAI  SING  N  N   6  
E9E  CAM  CAD  SING  N  N   7  
E9E  CAM  H1   SING  N  N   8  
E9E  CAM  H2   SING  N  N   9  
E9E  CAD  H3   SING  N  N  10  
E9E  CAD  H4   SING  N  N  11  
E9E  CAD  H5   SING  N  N  12  
E9E  CAE  H6   SING  N  N  13  
E9E  CAE  H7   SING  N  N  14  
E9E  CAE  H8   SING  N  N  15  
E9E  CAI  H9   SING  N  N  16  
E9E  CAI  H10  SING  N  N  17  
E9E  CAI  H11  SING  N  N  18  
#   #
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
E9E  InChI             InChI                 1.03   "InChI=1S/C4H11O3P/c1-4-7-8(3,5)6-2/h4H2,1-3H3/t8-/m0/s1"  
E9E  InChIKey          InChI                 1.03   YDVMILOIKRSPEO-QMMMGPOBSA-N  
E9E  SMILES_CANONICAL  CACTVS                3.385  "CCO[P@@](C)(=O)OC"  
E9E  SMILES            CACTVS                3.385  "CCO[P](C)(=O)OC"  
E9E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCO[P@](=O)(C)OC"  
E9E  SMILES            "OpenEye OEToolkits"  2.0.6  "CCOP(=O)(C)OC"  
#
_pdbx_chem_comp_identifier.comp_id          E9E
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "1-[methoxy(methyl)phosphoryl]oxyethane"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
E9E  "Create component"  2018-03-06  RCSB  
E9E  "Initial release"   2019-03-27  RCSB  
##
