data_L1M
#

_chem_comp.id                                   L1M
_chem_comp.name                                 "ethyl (R)-N-[(1E)-1-(diethylamino)ethylidene]phosphonamidate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H19 N2 O2 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-31
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       206.222
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L1M
_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       6NTG
_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
L1M  C10  C1   C  0  1  N  N  N   9.521  44.929  31.582  -3.590  -0.325  -0.262  C10  L1M   1  
L1M  C13  C2   C  0  1  N  N  N   7.406  42.955  33.256  -2.270   2.707  -0.556  C13  L1M   2  
L1M  C01  C3   C  0  1  N  N  N   6.817  40.397  25.684   4.922   1.155   0.426  C01  L1M   3  
L1M  C02  C4   C  0  1  N  N  N   8.031  41.002  26.381   4.006   0.025  -0.049  C02  L1M   4  
L1M  C07  C5   C  0  1  N  N  N   8.270  43.279  30.136  -1.134  -0.322  -0.238  C07  L1M   5  
L1M  C08  C6   C  0  1  N  N  N   9.444  43.285  29.160  -1.156  -1.714  -0.815  C08  L1M   6  
L1M  C11  C7   C  0  1  N  N  N   9.173  46.404  31.379  -4.047  -1.105   0.973  C11  L1M   7  
L1M  C12  C8   C  0  1  N  N  N   7.247  44.113  32.273  -2.289   1.684   0.581  C12  L1M   8  
L1M  N06  N1   N  0  1  N  N  N   7.234  42.590  29.966  -0.005   0.257   0.011  N06  L1M   9  
L1M  N09  N2   N  0  1  N  N  N   8.350  44.107  31.328  -2.310   0.331   0.021  N09  L1M  10  
L1M  O03  O1   O  0  1  N  N  N   7.561  41.999  27.226   2.642   0.422   0.103  O03  L1M  11  
L1M  O05  O2   O  0  1  N  N  N   7.430  40.252  29.103   1.459  -1.773   0.492  O05  L1M  12  
L1M  P04  P1   P  0  1  N  N  R   6.889  41.541  28.661   1.403  -0.524  -0.300  P04  L1M  13  
L1M  H1   H1   H  0  1  N  N  N   9.859  44.773  32.617  -3.469  -1.010  -1.100  H1   L1M  14  
L1M  H2   H2   H  0  1  N  N  N  10.325  44.644  30.887  -4.336   0.429  -0.513  H2   L1M  15  
L1M  H3   H3   H  0  1  N  N  N   6.569  42.962  33.970  -1.381   2.553  -1.168  H3   L1M  16  
L1M  H4   H4   H  0  1  N  N  N   7.409  42.003  32.704  -3.161   2.583  -1.172  H4   L1M  17  
L1M  H5   H5   H  0  1  N  N  N   8.355  43.065  33.802  -2.254   3.714  -0.140  H5   L1M  18  
L1M  H6   H6   H  0  1  N  N  N   7.145  39.599  25.002   4.736   2.049  -0.169  H6   L1M  19  
L1M  H7   H7   H  0  1  N  N  N   6.133  39.978  26.437   4.721   1.368   1.476  H7   L1M  20  
L1M  H8   H8   H  0  1  N  N  N   6.296  41.178  25.111   5.963   0.852   0.310  H8   L1M  21  
L1M  H9   H9   H  0  1  N  N  N   8.556  40.230  26.963   4.208  -0.188  -1.099  H9   L1M  22  
L1M  H10  H10  H  0  1  N  N  N   8.719  41.431  25.637   4.193  -0.869   0.545  H10  L1M  23  
L1M  H11  H11  H  0  1  N  N  N  10.226  43.965  29.530  -1.153  -1.657  -1.903  H11  L1M  24  
L1M  H12  H12  H  0  1  N  N  N   9.854  42.268  29.074  -0.276  -2.261  -0.477  H12  L1M  25  
L1M  H13  H13  H  0  1  N  N  N   9.098  43.626  28.173  -2.056  -2.231  -0.481  H13  L1M  26  
L1M  H14  H14  H  0  1  N  N  N  10.063  47.021  31.573  -3.300  -1.858   1.224  H14  L1M  27  
L1M  H15  H15  H  0  1  N  N  N   8.835  46.562  30.344  -4.168  -0.419   1.812  H15  L1M  28  
L1M  H16  H16  H  0  1  N  N  N   8.370  46.690  32.074  -4.999  -1.592   0.762  H16  L1M  29  
L1M  H17  H17  H  0  1  N  N  N   7.244  45.064  32.826  -1.398   1.809   1.197  H17  L1M  30  
L1M  H18  H18  H  0  1  N  N  N   6.298  44.003  31.728  -3.178   1.838   1.193  H18  L1M  31  
L1M  H19  H19  H  0  1  N  N  N   5.479  41.480  28.506   1.476  -0.836  -1.683  H19  L1M  32  
#   #
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
L1M  C01  C02  SING  N  N   1  
L1M  C02  O03  SING  N  N   2  
L1M  O03  P04  SING  N  N   3  
L1M  P04  O05  DOUB  N  N   4  
L1M  P04  N06  SING  N  N   5  
L1M  C08  C07  SING  N  N   6  
L1M  N06  C07  DOUB  N  N   7  
L1M  C07  N09  SING  N  N   8  
L1M  N09  C10  SING  N  N   9  
L1M  N09  C12  SING  N  N  10  
L1M  C11  C10  SING  N  N  11  
L1M  C12  C13  SING  N  N  12  
L1M  C10  H1   SING  N  N  13  
L1M  C10  H2   SING  N  N  14  
L1M  C13  H3   SING  N  N  15  
L1M  C13  H4   SING  N  N  16  
L1M  C13  H5   SING  N  N  17  
L1M  C01  H6   SING  N  N  18  
L1M  C01  H7   SING  N  N  19  
L1M  C01  H8   SING  N  N  20  
L1M  C02  H9   SING  N  N  21  
L1M  C02  H10  SING  N  N  22  
L1M  C08  H11  SING  N  N  23  
L1M  C08  H12  SING  N  N  24  
L1M  C08  H13  SING  N  N  25  
L1M  C11  H14  SING  N  N  26  
L1M  C11  H15  SING  N  N  27  
L1M  C11  H16  SING  N  N  28  
L1M  C12  H17  SING  N  N  29  
L1M  C12  H18  SING  N  N  30  
L1M  P04  H19  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
L1M  SMILES            ACDLabs               12.01  "C(C)N(/C(C)=N/P(OCC)=O)CC"  
L1M  InChI             InChI                 1.03   "InChI=1S/C8H19N2O2P/c1-5-10(6-2)8(4)9-13(11)12-7-3/h13H,5-7H2,1-4H3/b9-8+"  
L1M  InChIKey          InChI                 1.03   OJNAFPOCQGTUIK-CMDGGOBGSA-N  
L1M  SMILES_CANONICAL  CACTVS                3.385  "CCO[P@@H](=O)N=C(C)N(CC)CC"  
L1M  SMILES            CACTVS                3.385  "CCO[PH](=O)N=C(C)N(CC)CC"  
L1M  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)/C(=N/[P@H](=O)OCC)/C"  
L1M  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)C(=NP(=O)OCC)C"  
#   #
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
L1M  "SYSTEMATIC NAME"  ACDLabs               12.01  "ethyl (R)-N-[(1E)-1-(diethylamino)ethylidene]phosphonamidate"  
L1M  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}'-ethoxyphosphonoyl-~{N},~{N}-diethyl-ethanimidamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
L1M  "Create component"  2019-01-31  RCSB  
L1M  "Initial release"   2020-07-01  RCSB  
##
