data_M7L
# 
_chem_comp.id                                    M7L 
_chem_comp.name                                  "3-azanyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N3 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-26 
_chem_comp.pdbx_modified_date                    2022-11-11 
_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                        349.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M7L 
_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        8AIE 
_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 
M7L C6   C1  C 0 1 Y N N 17.480 6.725  23.052 1.695  2.132  0.537  C6   M7L 1  
M7L C2   C2  C 0 1 Y N N 16.222 5.248  21.814 -0.306 3.274  0.533  C2   M7L 2  
M7L C5   C3  C 0 1 Y N N 17.998 5.726  23.866 1.121  1.037  -0.080 C5   M7L 3  
M7L C4A  C4  C 0 1 N N N 18.143 3.251  24.502 -0.889 -0.104 -1.074 C4A  M7L 4  
M7L C4   C5  C 0 1 Y N N 17.598 4.396  23.645 -0.226 1.070  -0.401 C4   M7L 5  
M7L C3   C6  C 0 1 Y N N 16.696 4.174  22.585 -0.952 2.214  -0.087 C3   M7L 6  
M7L C2A  C7  C 0 1 N N N 15.239 5.044  20.700 -1.081 4.517  0.886  C2A  M7L 7  
M7L N1   N1  N 0 1 Y N N 16.644 6.488  22.037 0.977  3.200  0.827  N1   M7L 8  
M7L O3   O1  O 0 1 N N N 16.264 2.921  22.272 -2.276 2.295  -0.387 O3   M7L 9  
M7L N    N2  N 0 1 N N N 19.598 2.945  24.594 -1.411 -1.019 -0.057 N    M7L 10 
M7L C5A  C8  C 0 1 N N N 18.932 6.090  24.975 1.951  -0.179 -0.401 C5A  M7L 11 
M7L O4P  O2  O 0 1 N N N 18.162 6.245  26.205 3.297  0.036  0.027  O4P  M7L 12 
M7L P    P1  P 0 1 N N N 18.923 6.073  27.598 4.463  -1.059 -0.158 P    M7L 13 
M7L O2P  O3  O 0 1 N N N 19.982 7.143  27.602 5.810  -0.536 0.551  O2P  M7L 14 
M7L O1P  O4  O 0 1 N N N 17.810 6.322  28.622 4.043  -2.336 0.462  O1P  M7L 15 
M7L O3P  O5  O 0 1 N N N 19.454 4.636  27.641 4.738  -1.290 -1.728 O3P  M7L 16 
M7L CA   C9  C 0 1 N N N 20.222 1.790  25.072 -2.670 -1.242 0.019  CA   M7L 17 
M7L C    C10 C 0 1 N N N 21.602 1.552  25.400 -3.212 -2.067 1.124  C    M7L 18 
M7L CB   C11 C 0 1 N N N 19.323 0.576  25.187 -3.601 -0.664 -1.017 CB   M7L 19 
M7L O    O6  O 0 1 N N N 22.714 2.094  24.977 -4.405 -2.278 1.196  O    M7L 20 
M7L OXT  O7  O 0 1 N N N 21.654 0.668  26.260 -2.380 -2.583 2.049  OXT  M7L 21 
M7L OG   O8  O 0 1 N N N 18.591 0.350  23.963 -4.953 -0.951 -0.654 OG   M7L 22 
M7L ND   N3  N 0 1 N N N 17.468 -0.551 24.158 -5.944 -0.432 -1.597 ND   M7L 23 
M7L H6   H1  H 0 1 N N N 17.768 7.747  23.250 2.745  2.112  0.789  H6   M7L 24 
M7L H4A2 H2  H 0 0 N N N 17.807 3.452  25.530 -1.709 0.251  -1.699 H4A2 M7L 25 
M7L H2A1 HO3 H 0 0 N N N 15.017 6.011  20.224 -1.035 5.222  0.056  H2A1 M7L 26 
M7L H2A2 H4  H 0 0 N N N 15.667 4.358  19.954 -2.120 4.254  1.082  H2A2 M7L 27 
M7L H2A3 H5  H 0 0 N N N 14.311 4.613  21.104 -0.648 4.975  1.776  H2A3 M7L 28 
M7L HO3  H6  H 0 1 N N N 16.657 2.292  22.866 -2.458 2.659  -1.265 HO3  M7L 29 
M7L H5A2 H7  H 0 0 N N N 19.680 5.294  25.105 1.540  -1.046 0.116  H5A2 M7L 30 
M7L H5A1 H8  H 0 0 N N N 19.440 7.036  24.735 1.936  -0.356 -1.477 H5A1 M7L 31 
M7L H3P  H10 H 0 1 N N N 18.989 4.146  28.309 5.018  -0.494 -2.199 H3P  M7L 32 
M7L HB2  H12 H 0 1 N N N 18.609 0.735  26.008 -3.460 0.415  -1.071 HB2  M7L 33 
M7L HB1  H13 H 0 1 N N N 19.940 -0.308 25.404 -3.383 -1.108 -1.988 HB1  M7L 34 
M7L HXT  H14 H 0 1 N N N 22.560 0.509  26.497 -2.780 -3.115 2.751  HXT  M7L 35 
M7L HD2  H15 H 0 1 N N N 16.989 -0.681 23.290 -5.770 -0.774 -2.530 HD2  M7L 36 
M7L HD1  H16 H 0 1 N N N 17.802 -1.433 24.489 -6.881 -0.659 -1.298 HD1  M7L 37 
M7L H2P  H17 H 0 1 N N N 19.767 7.799  28.255 6.555  -1.147 0.479  H2P  M7L 38 
M7L H4A1 H18 H 0 0 N N N 17.661 2.335  24.131 -0.160 -0.627 -1.694 H4A1 M7L 39 
# 
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 
M7L C2A C2   SING N N 1  
M7L C2  N1   DOUB Y N 2  
M7L C2  C3   SING Y N 3  
M7L N1  C6   SING Y N 4  
M7L O3  C3   SING N N 5  
M7L C3  C4   DOUB Y N 6  
M7L C6  C5   DOUB Y N 7  
M7L C4  C5   SING Y N 8  
M7L C4  C4A  SING N N 9  
M7L C5  C5A  SING N N 10 
M7L OG  ND   SING N N 11 
M7L OG  CB   SING N N 12 
M7L C4A N    SING N N 13 
M7L N   CA   DOUB N N 14 
M7L C5A O4P  SING N N 15 
M7L O   C    DOUB N N 16 
M7L CA  CB   SING N N 17 
M7L CA  C    SING N N 18 
M7L C   OXT  SING N N 19 
M7L O4P P    SING N N 20 
M7L P   O2P  SING N N 21 
M7L P   O3P  SING N N 22 
M7L P   O1P  DOUB N N 23 
M7L C6  H6   SING N N 24 
M7L C4A H4A2 SING N N 25 
M7L C2A H2A1 SING N N 26 
M7L C2A H2A2 SING N N 27 
M7L C2A H2A3 SING N N 28 
M7L O3  HO3  SING N N 29 
M7L C5A H5A2 SING N N 30 
M7L C5A H5A1 SING N N 31 
M7L O3P H3P  SING N N 32 
M7L CB  HB2  SING N N 33 
M7L CB  HB1  SING N N 34 
M7L OXT HXT  SING N N 35 
M7L ND  HD2  SING N N 36 
M7L ND  HD1  SING N N 37 
M7L O2P H2P  SING N N 38 
M7L C4A H4A1 SING N N 39 
# 
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 
M7L InChI            InChI                1.06    "InChI=1S/C11H16N3O8P/c1-6-10(15)8(3-14-9(5-21-12)11(16)17)7(2-13-6)4-22-23(18,19)20/h2,15H,3-5,12H2,1H3,(H,16,17)(H2,18,19,20)/b14-9+" 
M7L InChIKey         InChI                1.06    ICHYGZXBYNDCFX-NTEUORMPSA-N                                                                                                             
M7L SMILES_CANONICAL CACTVS               3.385   "Cc1ncc(CO[P](O)(O)=O)c(CN=C(CON)C(O)=O)c1O"                                                                                            
M7L SMILES           CACTVS               3.385   "Cc1ncc(CO[P](O)(O)=O)c(CN=C(CON)C(O)=O)c1O"                                                                                            
M7L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CON)/C(=O)O)O"                                                                                         
M7L SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CON)C(=O)O)O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           M7L 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(2~{E})-3-azanyloxy-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M7L "Create component"  2022-07-26 PDBE 
M7L "Modify descriptor" 2022-08-22 RCSB 
M7L "Modify atom id"    2022-09-21 PDBE 
M7L "Initial release"   2022-11-16 RCSB 
# 
