data_EMS
# 
_chem_comp.id                                    EMS 
_chem_comp.name                                  "(2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-22 
_chem_comp.pdbx_modified_date                    2018-04-09 
_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                        401.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EMS 
_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        6C3D 
_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 
EMS C2  C1  C 0 1 N N N -18.470 47.001 23.818 -3.441 -3.003 0.445  C2  EMS 1  
EMS C3  C2  C 0 1 N N N -18.263 45.913 22.983 -2.115 -2.816 0.214  C3  EMS 2  
EMS C4  C3  C 0 1 N N N -17.132 45.152 23.110 -1.627 -1.500 0.021  C4  EMS 3  
EMS C5  C4  C 0 1 N N N -16.231 45.481 24.060 -2.541 -0.424 0.076  C5  EMS 4  
EMS C6  C5  C 0 1 N N N -16.437 46.574 24.885 -3.850 -0.677 0.310  C6  EMS 5  
EMS CB  C6  C 0 1 N N N -16.405 41.734 20.610 2.391  -0.686 -0.607 CB  EMS 6  
EMS O3  O1  O 0 1 N N N -19.255 45.651 22.037 -1.268 -3.878 0.169  O3  EMS 7  
EMS O1P O2  O 0 1 N N N -12.011 44.223 24.329 -2.129 4.065  1.020  O1P EMS 8  
EMS O2P O3  O 0 1 N N N -12.999 42.904 22.480 -4.487 4.161  -0.140 O2P EMS 9  
EMS O3P O4  O 0 1 N N N -11.872 45.072 21.966 -2.378 3.791  -1.477 O3P EMS 10 
EMS O4P O5  O 0 1 N N N -14.089 45.109 23.203 -3.172 1.887  -0.022 O4P EMS 11 
EMS N   N1  N 0 1 N N N -17.893 43.528 21.544 0.585  -2.280 -0.270 N   EMS 12 
EMS P   P1  P 0 1 N N N -12.674 44.295 22.971 -3.027 3.483  -0.183 P   EMS 13 
EMS C2A C7  C 0 1 N N N -19.734 47.849 23.676 -3.973 -4.397 0.659  C2A EMS 14 
EMS C4A C8  C 0 1 N N N -16.875 44.081 22.362 -0.254 -1.269 -0.222 C4A EMS 15 
EMS C5A C9  C 0 1 N N N -14.960 44.649 24.201 -2.063 0.991  -0.124 C5A EMS 16 
EMS N1  N2  N 0 1 N N N -17.557 47.309 24.758 -4.290 -1.945 0.491  N1  EMS 17 
EMS CA  C10 C 0 1 N N N -17.753 42.493 20.730 1.897  -2.055 -0.400 CA  EMS 18 
EMS C   C11 C 0 1 N N N -18.978 42.080 19.930 2.807  -3.132 -0.337 C   EMS 19 
EMS O   O6  O 0 1 N N N -18.938 41.161 19.063 4.006  -2.917 -0.346 O   EMS 20 
EMS CG  C12 C 0 1 N N N -16.226 40.629 21.338 3.701  -0.447 -0.624 CG  EMS 21 
EMS CD  C13 C 0 1 N N N -14.809 40.238 21.708 4.207  0.970  -0.707 CD  EMS 22 
EMS NE  N3  N 0 1 N N N -14.826 39.225 22.716 5.119  1.230  0.409  NE  EMS 23 
EMS CZ  C14 C 0 1 N N N -14.135 39.494 23.942 5.709  2.464  0.542  CZ  EMS 24 
EMS NH1 N4  N 0 1 N N N -14.122 38.625 24.841 6.566  2.707  1.590  NH1 EMS 25 
EMS NH2 N5  N 0 1 N N N -13.479 40.781 24.138 5.456  3.404  -0.324 NH2 EMS 26 
EMS OXT O7  O 0 1 N N N -20.050 42.691 20.158 2.348  -4.401 -0.267 OXT EMS 27 
EMS H1  H1  H 0 1 N N N -15.700 46.836 25.629 -4.552 0.143  0.353  H1  EMS 28 
EMS H2  H2  H 0 1 N N N -15.628 42.092 19.951 1.692  0.125  -0.746 H2  EMS 29 
EMS H4  H4  H 0 1 N N N -19.949 46.295 22.118 -1.699 -4.732 0.313  H4  EMS 30 
EMS H5  H5  H 0 1 N N N -11.186 44.693 24.304 -2.495 3.899  1.899  H5  EMS 31 
EMS H6  H6  H 0 1 N N N -12.629 42.779 21.614 -4.476 5.123  -0.232 H6  EMS 32 
EMS H7  H7  H 0 1 N N N -19.718 48.659 24.420 -5.048 -4.354 0.833  H7  EMS 33 
EMS H8  H8  H 0 1 N N N -19.774 48.281 22.665 -3.773 -5.002 -0.226 H8  EMS 34 
EMS H9  H9  H 0 1 N N N -20.619 47.217 23.841 -3.482 -4.845 1.523  H9  EMS 35 
EMS H10 H10 H 0 1 N N N -15.892 43.634 22.378 0.106  -0.261 -0.368 H10 EMS 36 
EMS H12 H12 H 0 1 N N N -15.182 43.582 24.053 -1.326 1.237  0.640  H12 EMS 37 
EMS H13 H13 H 0 1 N N N -14.514 44.796 25.196 -1.609 1.086  -1.111 H13 EMS 38 
EMS H14 H14 H 0 1 N N N -17.067 40.030 21.654 4.401  -1.268 -0.578 H14 EMS 39 
EMS H16 H16 H 0 1 N N N -14.293 39.855 20.816 4.735  1.113  -1.650 H16 EMS 40 
EMS H17 H17 H 0 1 N N N -14.276 41.121 22.089 3.364  1.660  -0.655 H17 EMS 41 
EMS H18 H18 H 0 1 N N N -15.304 38.359 22.571 5.308  0.530  1.054  H18 EMS 42 
EMS H19 H19 H 0 1 N N N -13.658 38.809 25.707 6.754  2.008  2.235  H19 EMS 43 
EMS H20 H20 H 0 1 N N N -14.576 37.746 24.694 6.982  3.579  1.684  H20 EMS 44 
EMS H21 H21 H 0 1 N N N -13.050 40.850 25.039 5.872  4.276  -0.230 H21 EMS 45 
EMS H22 H22 H 0 1 N N N -20.737 42.346 19.599 3.046  -5.070 -0.228 H22 EMS 46 
EMS H3  H3  H 0 1 N N N -17.712 48.088 25.365 -5.233 -2.101 0.658  H3  EMS 47 
# 
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 
EMS O   C   DOUB N N 1  
EMS C   OXT SING N N 2  
EMS C   CA  SING N N 3  
EMS CB  CA  SING N N 4  
EMS CB  CG  DOUB N E 5  
EMS CA  N   DOUB N N 6  
EMS CG  CD  SING N N 7  
EMS N   C4A SING N N 8  
EMS CD  NE  SING N N 9  
EMS O3P P   DOUB N N 10 
EMS O3  C3  SING N N 11 
EMS C4A C4  DOUB N Z 12 
EMS O2P P   SING N N 13 
EMS NE  CZ  SING N N 14 
EMS P   O4P SING N N 15 
EMS P   O1P SING N N 16 
EMS C3  C4  SING N N 17 
EMS C3  C2  DOUB N N 18 
EMS C4  C5  SING N N 19 
EMS O4P C5A SING N N 20 
EMS C2A C2  SING N N 21 
EMS C2  N1  SING N N 22 
EMS CZ  NH2 DOUB N N 23 
EMS CZ  NH1 SING N N 24 
EMS C5  C5A SING N N 25 
EMS C5  C6  DOUB N N 26 
EMS N1  C6  SING N N 27 
EMS C6  H1  SING N N 28 
EMS CB  H2  SING N N 29 
EMS O3  H4  SING N N 30 
EMS O1P H5  SING N N 31 
EMS O2P H6  SING N N 32 
EMS C2A H7  SING N N 33 
EMS C2A H8  SING N N 34 
EMS C2A H9  SING N N 35 
EMS C4A H10 SING N N 36 
EMS C5A H12 SING N N 37 
EMS C5A H13 SING N N 38 
EMS CG  H14 SING N N 39 
EMS CD  H16 SING N N 40 
EMS CD  H17 SING N N 41 
EMS NE  H18 SING N N 42 
EMS NH1 H19 SING N N 43 
EMS NH1 H20 SING N N 44 
EMS NH2 H21 SING N N 45 
EMS OXT H22 SING N N 46 
EMS N1  H3  SING N N 47 
# 
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 
EMS SMILES           ACDLabs              12.01 "C=1(NC=C(C(\C=1O)=C\N=C(/C=C/CN\C(=N)N)C(O)=O)COP(O)(O)=O)C"                                                                                                                      
EMS InChI            InChI                1.03  "InChI=1S/C14H20N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h2-3,5-6,18,20H,4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b3-2+,10-6-,19-11+" 
EMS InChIKey         InChI                1.03  DYVCEYAQAUKHHQ-PUVXEYBGSA-N                                                                                                                                                        
EMS SMILES_CANONICAL CACTVS               3.385 "CC1=C(O)\C(=C/N=C(\C=C\CNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O"                                                                                                                      
EMS SMILES           CACTVS               3.385 "CC1=C(O)C(=CN=C(C=CCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O"                                                                                                                          
EMS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\N)/NC\C=C\C(=N/C=C\1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(=O)O"                                                                                                                  
EMS SMILES           "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=CN=C(C=CCNC(=N)N)C(=O)O)C(=CN1)COP(=O)(O)O)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 
EMS "SYSTEMATIC NAME" ACDLabs              12.01 "(2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid"          
EMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E},2~{E})-5-carbamimidamido-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-pent-3-enoic 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 
EMS "Create component"   2018-01-22 RCSB 
EMS "Initial release"    2018-03-07 RCSB 
EMS "Other modification" 2018-04-09 RCSB 
# 
