data_0JO
# 
_chem_comp.id                                    0JO 
_chem_comp.name                                  "2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-24 
_chem_comp.pdbx_modified_date                    2012-04-20 
_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                        316.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0JO 
_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        4D9M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
0JO O   O   O 0 1 N N N 24.964 60.368 70.404 2.273  -2.447 -1.248 O   0JO 1  
0JO C   C   C 0 1 N N N 25.473 59.642 71.286 3.194  -2.585 -0.468 C   0JO 2  
0JO OXT OXT O 0 1 N N N 25.983 58.537 71.003 3.902  -3.730 -0.456 OXT 0JO 3  
0JO CA  CA  C 0 1 N N N 25.484 60.103 72.677 3.540  -1.493 0.466  CA  0JO 4  
0JO CB  CB  C 0 1 N N N 24.710 61.091 73.103 4.497  -1.679 1.393  CB  0JO 5  
0JO N   N   N 0 1 N N N 26.329 59.510 73.530 2.887  -0.293 0.387  N   0JO 6  
0JO C4A C4A C 0 1 N N N 25.962 58.693 74.428 1.587  -0.262 0.315  C4A 0JO 7  
0JO C4  C4  C 0 1 Y N N 26.958 58.058 75.344 0.891  1.020  0.114  C4  0JO 8  
0JO C3  C3  C 0 1 Y N N 28.119 57.479 74.844 1.610  2.222  -0.007 C3  0JO 9  
0JO O3  O3  O 0 1 N N N 28.382 57.483 73.505 2.966  2.226  0.057  O3  0JO 10 
0JO C2  C2  C 0 1 Y N N 29.023 56.897 75.722 0.909  3.405  -0.195 C2  0JO 11 
0JO C2A C2A C 0 1 N N N 30.286 56.271 75.204 1.662  4.703  -0.328 C2A 0JO 12 
0JO N1  N1  N 0 1 Y N N 28.793 56.876 77.052 -0.407 3.406  -0.260 N1  0JO 13 
0JO C6  C6  C 0 1 Y N N 27.686 57.420 77.558 -1.117 2.300  -0.150 C6  0JO 14 
0JO C5  C5  C 0 1 Y N N 26.752 58.019 76.719 -0.507 1.077  0.034  C5  0JO 15 
0JO C5A C5A C 0 1 N N N 25.531 58.626 77.354 -1.331 -0.179 0.152  C5A 0JO 16 
0JO OP4 OP4 O 0 1 N N N 24.405 57.770 77.218 -2.718 0.149  0.037  OP4 0JO 17 
0JO P   P   P 0 1 N N N 22.951 58.403 77.478 -3.889 -0.953 0.117  P   0JO 18 
0JO OP3 OP3 O 0 1 N N N 22.805 59.514 76.460 -3.759 -1.721 1.376  OP3 0JO 19 
0JO OP1 OP1 O 0 1 N N N 22.107 57.171 77.292 -5.321 -0.218 0.081  OP1 0JO 20 
0JO OP2 OP2 O 0 1 N N N 22.986 58.939 78.892 -3.769 -1.956 -1.138 OP2 0JO 21 
0JO H1  H1  H 0 1 N N N 25.908 58.383 70.069 3.641  -4.414 -1.088 H1  0JO 22 
0JO H2  H2  H 0 1 N N N 24.763 61.413 74.132 4.750  -0.881 2.076  H2  0JO 23 
0JO H3  H3  H 0 1 N N N 24.026 61.574 72.421 5.012  -2.626 1.456  H3  0JO 24 
0JO H4  H4  H 0 1 N N N 24.914 58.453 74.532 1.020  -1.176 0.402  H4  0JO 25 
0JO H5  H5  H 0 1 N N N 29.211 57.048 73.343 3.401  2.114  -0.799 H5  0JO 26 
0JO H6  H6  H 0 1 N N N 30.867 55.865 76.046 1.893  4.884  -1.378 H6  0JO 27 
0JO H7  H7  H 0 1 N N N 30.033 55.458 74.507 1.049  5.519  0.055  H7  0JO 28 
0JO H8  H8  H 0 1 N N N 30.883 57.031 74.679 2.589  4.646  0.243  H8  0JO 29 
0JO H9  H9  H 0 1 N N N 27.514 57.396 78.624 -2.194 2.352  -0.209 H9  0JO 30 
0JO H10 H10 H 0 1 N N N 25.728 58.794 78.423 -1.055 -0.871 -0.644 H10 0JO 31 
0JO H11 H11 H 0 1 N N N 25.313 59.587 76.866 -1.147 -0.645 1.119  H11 0JO 32 
0JO H12 H12 H 0 1 N N N 21.569 57.270 76.515 -6.074 -0.823 0.126  H12 0JO 33 
0JO H13 H13 H 0 1 N N N 22.909 59.886 78.874 -3.845 -1.520 -1.998 H13 0JO 34 
# 
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 
0JO O   C   DOUB N N 1  
0JO OXT C   SING N N 2  
0JO C   CA  SING N N 3  
0JO CA  CB  DOUB N N 4  
0JO CA  N   SING N N 5  
0JO O3  C3  SING N N 6  
0JO N   C4A DOUB N N 7  
0JO C4A C4  SING N N 8  
0JO C3  C4  DOUB Y N 9  
0JO C3  C2  SING Y N 10 
0JO C2A C2  SING N N 11 
0JO C4  C5  SING Y N 12 
0JO C2  N1  DOUB Y N 13 
0JO OP3 P   DOUB N N 14 
0JO C5  C5A SING N N 15 
0JO C5  C6  DOUB Y N 16 
0JO N1  C6  SING Y N 17 
0JO OP4 C5A SING N N 18 
0JO OP4 P   SING N N 19 
0JO OP1 P   SING N N 20 
0JO P   OP2 SING N N 21 
0JO OXT H1  SING N N 22 
0JO CB  H2  SING N N 23 
0JO CB  H3  SING N N 24 
0JO C4A H4  SING N N 25 
0JO O3  H5  SING N N 26 
0JO C2A H6  SING N N 27 
0JO C2A H7  SING N N 28 
0JO C2A H8  SING N N 29 
0JO C6  H9  SING N N 30 
0JO C5A H10 SING N N 31 
0JO C5A H11 SING N N 32 
0JO OP1 H12 SING N N 33 
0JO OP2 H13 SING N N 34 
# 
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 
0JO SMILES           ACDLabs              12.01 "O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C"                                                                                      
0JO InChI            InChI                1.03  "InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+" 
0JO InChIKey         InChI                1.03  BHIGINKEEFZJGX-YIXHJXPBSA-N                                                                                                      
0JO SMILES_CANONICAL CACTVS               3.370 "Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O"                                                                                      
0JO SMILES           CACTVS               3.370 "Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O"                                                                                      
0JO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O"                                                                                    
0JO SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=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 
0JO "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid" 
0JO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]prop-2-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 
0JO "Create component" 2012-01-24 PDBJ 
# 
