data_EJ1
# 
_chem_comp.id                                    EJ1 
_chem_comp.name                                  "(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 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                     2018-01-12 
_chem_comp.pdbx_modified_date                    2018-03-02 
_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                        403.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EJ1 
_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        6C3C 
_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 
EJ1 C2  C1  C 0 1 N N N -18.423 47.114 23.417 -4.282 1.291  0.494  C2  EJ1 1  
EJ1 C3  C2  C 0 1 N N N -18.184 45.988 22.640 -3.030 1.770  0.276  C3  EJ1 2  
EJ1 C4  C3  C 0 1 N N N -17.061 45.233 22.845 -1.968 0.857  0.062  C4  EJ1 3  
EJ1 C5  C4  C 0 1 N N N -16.199 45.616 23.823 -2.251 -0.529 0.083  C5  EJ1 4  
EJ1 C6  C5  C 0 1 N N N -16.446 46.742 24.591 -3.519 -0.943 0.306  C6  EJ1 5  
EJ1 CB  C6  C 0 1 N N N -17.048 41.066 21.719 1.841  2.085  -1.021 CB  EJ1 6  
EJ1 O3  O1  O 0 1 N N N -19.146 45.693 21.677 -2.799 3.110  0.264  O3  EJ1 7  
EJ1 O1P O2  O 0 1 N N N -11.899 44.361 24.308 -0.224 -4.226 -1.769 O1P EJ1 8  
EJ1 O2P O3  O 0 1 N N N -13.003 42.960 22.611 -1.701 -5.483 0.007  O2P EJ1 9  
EJ1 O3P O4  O 0 1 N N N -11.807 45.077 21.934 0.334  -4.155 0.692  O3P EJ1 10 
EJ1 O4P O5  O 0 1 N N N -13.985 45.230 23.140 -1.690 -2.855 -0.071 O4P EJ1 11 
EJ1 N   N1  N 0 1 N N N -17.737 43.436 21.305 -0.407 2.614  -0.185 N   EJ1 12 
EJ1 P   P1  P 0 1 N N N -12.608 44.358 22.976 -0.795 -4.179 -0.264 P   EJ1 13 
EJ1 C2A C7  C 0 1 N N N -19.683 47.960 23.199 -5.422 2.251  0.717  C2A EJ1 14 
EJ1 C4A C8  C 0 1 N N N -16.763 44.114 22.156 -0.655 1.320  -0.168 C4A EJ1 15 
EJ1 C5A C9  C 0 1 N N N -14.927 44.820 24.090 -1.150 -1.533 -0.141 C5A EJ1 16 
EJ1 N1  N2  N 0 1 N N N -17.562 47.456 24.387 -4.517 -0.047 0.507  N1  EJ1 17 
EJ1 CA  C10 C 0 1 N N N -17.862 42.190 21.042 0.797  3.054  -0.530 CA  EJ1 18 
EJ1 C   C11 C 0 1 N N N -19.002 41.869 20.082 1.095  4.415  -0.439 C   EJ1 19 
EJ1 O   O6  O 0 1 N N N -20.065 42.494 20.284 2.201  4.819  -0.757 O   EJ1 20 
EJ1 CG  C12 C 0 1 N N N -16.694 39.875 20.807 2.614  1.520  0.172  CG  EJ1 21 
EJ1 CD  C13 C 0 1 N N N -16.438 38.645 21.690 3.675  0.536  -0.326 CD  EJ1 22 
EJ1 NE  N3  N 0 1 N N N -15.487 39.031 22.714 4.415  -0.004 0.817  NE  EJ1 23 
EJ1 CZ  C14 C 0 1 N N N -14.757 38.059 23.496 5.425  -0.915 0.613  CZ  EJ1 24 
EJ1 NH1 N4  N 0 1 N N N -13.834 38.541 24.486 6.119  -1.422 1.686  NH1 EJ1 25 
EJ1 NH2 N5  N 0 1 N N N -14.910 36.812 23.321 5.723  -1.297 -0.597 NH2 EJ1 26 
EJ1 OXT O7  O 0 1 N N N -18.936 41.046 19.123 0.158  5.285  0.001  OXT EJ1 27 
EJ1 H1  H1  H 0 1 N N N -15.742 47.044 25.352 -3.740 -2.000 0.322  H1  EJ1 28 
EJ1 H2  H2  H 0 1 N N N -17.635 40.683 22.567 1.357  1.270  -1.559 H2  EJ1 29 
EJ1 H3  H3  H 0 1 N N N -16.109 41.502 22.090 2.531  2.602  -1.689 H3  EJ1 30 
EJ1 H4  H4  H 0 1 N N N -19.836 46.345 21.708 -3.589 3.647  0.420  H4  EJ1 31 
EJ1 H5  H5  H 0 1 N N N -11.073 44.823 24.227 -0.910 -4.243 -2.450 H5  EJ1 32 
EJ1 H6  H6  H 0 1 N N N -12.668 42.751 21.747 -1.225 -6.319 -0.092 H6  EJ1 33 
EJ1 H7  H7  H 0 1 N N N -19.688 48.801 23.908 -6.344 1.691  0.869  H7  EJ1 34 
EJ1 H8  H8  H 0 1 N N N -19.690 48.348 22.170 -5.217 2.860  1.598  H8  EJ1 35 
EJ1 H9  H9  H 0 1 N N N -20.575 47.338 23.362 -5.528 2.897  -0.154 H9  EJ1 36 
EJ1 H10 H10 H 0 1 N N N -15.767 43.703 22.236 0.146  0.614  -0.330 H10 EJ1 37 
EJ1 H12 H12 H 0 1 N N N -15.126 43.743 23.986 -0.706 -1.373 -1.123 H12 EJ1 38 
EJ1 H13 H13 H 0 1 N N N -14.556 45.028 25.105 -0.386 -1.413 0.627  H13 EJ1 39 
EJ1 H15 H15 H 0 1 N N N -15.790 40.109 20.225 3.099  2.335  0.710  H15 EJ1 40 
EJ1 H16 H16 H 0 1 N N N -17.529 39.672 20.121 1.925  1.004  0.840  H16 EJ1 41 
EJ1 H17 H17 H 0 1 N N N -17.378 38.316 22.156 3.190  -0.279 -0.864 H17 EJ1 42 
EJ1 H18 H18 H 0 1 N N N -16.024 37.827 21.083 4.364  1.053  -0.994 H18 EJ1 43 
EJ1 H19 H19 H 0 1 N N N -15.331 40.004 22.885 4.192  0.280  1.717  H19 EJ1 44 
EJ1 H20 H20 H 0 1 N N N -13.310 37.893 25.039 5.897  -1.138 2.586  H20 EJ1 45 
EJ1 H21 H21 H 0 1 N N N -13.715 39.525 24.622 6.832  -2.065 1.542  H21 EJ1 46 
EJ1 H22 H22 H 0 1 N N N -14.331 36.274 23.934 6.436  -1.939 -0.740 H22 EJ1 47 
EJ1 H11 H11 H 0 1 N N N -17.754 48.251 24.963 -5.418 -0.369 0.665  H11 EJ1 48 
EJ1 H14 H14 H 0 1 N N N -19.768 41.025 18.665 0.457  6.204  0.030  H14 EJ1 49 
# 
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 
EJ1 OXT C   SING N N 1  
EJ1 C   O   DOUB N N 2  
EJ1 C   CA  SING N N 3  
EJ1 CG  CD  SING N N 4  
EJ1 CG  CB  SING N N 5  
EJ1 CA  N   DOUB N N 6  
EJ1 CA  CB  SING N N 7  
EJ1 N   C4A SING N N 8  
EJ1 O3  C3  SING N N 9  
EJ1 CD  NE  SING N N 10 
EJ1 O3P P   DOUB N N 11 
EJ1 C4A C4  DOUB N Z 12 
EJ1 O2P P   SING N N 13 
EJ1 C3  C4  SING N N 14 
EJ1 C3  C2  DOUB N N 15 
EJ1 NE  CZ  SING N N 16 
EJ1 C4  C5  SING N N 17 
EJ1 P   O4P SING N N 18 
EJ1 P   O1P SING N N 19 
EJ1 O4P C5A SING N N 20 
EJ1 C2A C2  SING N N 21 
EJ1 NH2 CZ  DOUB N N 22 
EJ1 C2  N1  SING N N 23 
EJ1 CZ  NH1 SING N N 24 
EJ1 C5  C5A SING N N 25 
EJ1 C5  C6  DOUB N N 26 
EJ1 N1  C6  SING N N 27 
EJ1 C6  H1  SING N N 28 
EJ1 CB  H2  SING N N 29 
EJ1 CB  H3  SING N N 30 
EJ1 O3  H4  SING N N 31 
EJ1 O1P H5  SING N N 32 
EJ1 O2P H6  SING N N 33 
EJ1 C2A H7  SING N N 34 
EJ1 C2A H8  SING N N 35 
EJ1 C2A H9  SING N N 36 
EJ1 C4A H10 SING N N 37 
EJ1 C5A H12 SING N N 38 
EJ1 C5A H13 SING N N 39 
EJ1 CG  H15 SING N N 40 
EJ1 CG  H16 SING N N 41 
EJ1 CD  H17 SING N N 42 
EJ1 CD  H18 SING N N 43 
EJ1 NE  H19 SING N N 44 
EJ1 NH1 H20 SING N N 45 
EJ1 NH1 H21 SING N N 46 
EJ1 NH2 H22 SING N N 47 
EJ1 N1  H11 SING N N 48 
EJ1 OXT H14 SING N N 49 
# 
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 
EJ1 SMILES           ACDLabs              12.01 "C=1(NC=C(C(\C=1O)=C\N=C(/CCCN/C(N)=N)C(=O)O)COP(O)(O)=O)C"                                                                                                                 
EJ1 InChI            InChI                1.03  "InChI=1S/C14H22N5O7P/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/h5-6,18,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b10-6-,19-11+" 
EJ1 InChIKey         InChI                1.03  RHCMSTSZICWJMS-GXVFZPQQSA-N                                                                                                                                                 
EJ1 SMILES_CANONICAL CACTVS               3.385 "CC1=C(O)\C(=C/N=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O"                                                                                                                  
EJ1 SMILES           CACTVS               3.385 "CC1=C(O)C(=CN=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O"                                                                                                                    
EJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\N)/NCCC\C(=N/C=C\1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(=O)O"                                                                                                             
EJ1 SMILES           "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=CN=C(CCCNC(=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 
EJ1 "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid"        
EJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{E})-5-carbamimidamido-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-pentanoic 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 
EJ1 "Create component"     2018-01-12 RCSB 
EJ1 "Modify aromatic_flag" 2018-01-22 RCSB 
EJ1 "Initial release"      2018-03-07 RCSB 
# 
