data_TVJ
# 
_chem_comp.id                                    TVJ 
_chem_comp.name                                  "[6-methyl-4-[(~{E})-(oxamoylhydrazinylidene)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N4 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-02 
_chem_comp.pdbx_modified_date                    2024-02-09 
_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                        332.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TVJ 
_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        8J6N 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
TVJ N1  N1  N 0 1 Y N N N N N 12.733 1.280 36.696 1.579  -3.283 0.003  N1  TVJ 1  
TVJ N3  N2  N 0 1 N N N N N N 15.999 6.320 38.430 -3.112 1.020  0.010  N3  TVJ 2  
TVJ C4  C1  C 0 1 Y N N N N N 14.623 3.237 37.159 -0.083 -1.103 0.008  C4  TVJ 3  
TVJ C5  C2  C 0 1 N N N N N N 15.566 4.317 37.428 -0.975 0.069  0.011  C5  TVJ 4  
TVJ C6  C3  C 0 1 Y N N N N N 14.855 2.268 36.188 1.310  -0.949 0.013  C6  TVJ 5  
TVJ C7  C4  C 0 1 Y N N N N N 13.881 1.329 35.995 2.107  -2.073 0.010  C7  TVJ 6  
TVJ C8  C5  C 0 1 N N N N N N 16.120 2.219 35.383 1.927  0.426  0.021  C8  TVJ 7  
TVJ C10 C6  C 0 1 N N N N N N 16.423 8.424 39.249 -5.353 2.036  0.009  C10 TVJ 8  
TVJ C1  C7  C 0 1 Y N N N N N 12.465 2.193 37.611 0.275  -3.479 -0.002 C1  TVJ 9  
TVJ C2  C8  C 0 1 N N N N N N 11.132 2.169 38.306 -0.265 -4.886 -0.010 C2  TVJ 10 
TVJ C3  C9  C 0 1 Y N N N N N 13.348 3.246 37.798 -0.604 -2.408 0.000  C3  TVJ 11 
TVJ O1  O1  O 0 1 N N N N N N 13.000 4.172 38.719 -1.946 -2.616 -0.004 O1  TVJ 12 
TVJ N2  N3  N 0 1 N N N N N N 15.156 5.274 38.163 -2.264 -0.095 0.007  N2  TVJ 13 
TVJ O2  O2  O 0 1 N N N N N N 17.207 1.629 36.127 3.351  0.309  0.025  O2  TVJ 14 
TVJ P1  P1  P 0 1 N N N N N N 18.760 2.068 35.896 4.336  1.583  0.033  P1  TVJ 15 
TVJ O3  O3  O 0 1 N N N N N N 19.396 1.044 36.881 5.860  1.082  0.168  O3  TVJ 16 
TVJ O4  O4  O 0 1 N N N N N N 18.839 3.498 36.359 4.160  2.406  -1.339 O4  TVJ 17 
TVJ O5  O5  O 0 1 N N N N N N 19.088 1.875 34.392 4.001  2.457  1.179  O5  TVJ 18 
TVJ C9  C10 C 0 1 N N N N N N 15.454 7.422 39.020 -4.449 0.849  0.005  C9  TVJ 19 
TVJ O6  O6  O 0 1 N N N N N N 14.253 7.568 39.283 -4.918 -0.271 -0.001 O6  TVJ 20 
TVJ O7  O7  O 0 1 N N N N N N 16.324 9.238 40.154 -4.884 3.156  0.015  O7  TVJ 21 
TVJ N4  N4  N 0 1 N N N N N N 17.578 8.385 38.362 -6.690 1.866  0.004  N4  TVJ 22 
TVJ H1  H1  H 0 1 N N N N N N 16.972 6.277 38.202 -2.738 1.914  0.015  H1  TVJ 23 
TVJ H2  H2  H 0 1 N N N N N N 16.567 4.306 37.022 -0.558 1.066  0.017  H2  TVJ 24 
TVJ H3  H3  H 0 1 N N N N N N 14.042 0.580 35.233 3.182  -1.963 0.014  H3  TVJ 25 
TVJ H4  H4  H 0 1 N N N N N N 16.400 3.244 35.097 1.610  0.972  -0.868 H4  TVJ 26 
TVJ H5  H5  H 0 1 N N N N N N 15.943 1.621 34.477 1.604  0.964  0.912  H5  TVJ 27 
TVJ H6  H6  H 0 1 N N N N N N 10.532 1.332 37.921 -0.399 -5.229 1.016  H6  TVJ 28 
TVJ H7  H7  H 0 1 N N N N N N 11.285 2.043 39.388 -1.225 -4.904 -0.527 H7  TVJ 29 
TVJ H8  H8  H 0 1 N N N N N N 10.604 3.115 38.118 0.437  -5.542 -0.524 H8  TVJ 30 
TVJ H9  H9  H 0 1 N N N N N N 12.115 4.003 39.020 -2.332 -2.673 -0.889 H9  TVJ 31 
TVJ H10 H10 H 0 1 N N N N N N 19.919 0.418 36.394 6.510  1.798  0.180  H10 TVJ 32 
TVJ H11 H11 H 0 1 N N N N N N 19.084 4.055 35.629 4.364  1.894  -2.134 H11 TVJ 33 
TVJ H12 H12 H 0 1 N N N N N N 18.324 9.039 38.484 -7.278 2.638  0.006  H12 TVJ 34 
TVJ H13 H13 H 0 1 N N N N N N 17.625 7.704 37.631 -7.065 0.971  -0.001 H13 TVJ 35 
# 
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 
TVJ O5  P1  DOUB N N 1  
TVJ C8  O2  SING N N 2  
TVJ C8  C6  SING N N 3  
TVJ P1  O2  SING N N 4  
TVJ P1  O4  SING N N 5  
TVJ P1  O3  SING N N 6  
TVJ C7  C6  DOUB Y N 7  
TVJ C7  N1  SING Y N 8  
TVJ C6  C4  SING Y N 9  
TVJ N1  C1  DOUB Y N 10 
TVJ C4  C5  SING N N 11 
TVJ C4  C3  DOUB Y N 12 
TVJ C5  N2  DOUB N E 13 
TVJ C1  C3  SING Y N 14 
TVJ C1  C2  SING N N 15 
TVJ C3  O1  SING N N 16 
TVJ N2  N3  SING N N 17 
TVJ N4  C10 SING N N 18 
TVJ N3  C9  SING N N 19 
TVJ C9  C10 SING N N 20 
TVJ C9  O6  DOUB N N 21 
TVJ C10 O7  DOUB N N 22 
TVJ N3  H1  SING N N 23 
TVJ C5  H2  SING N N 24 
TVJ C7  H3  SING N N 25 
TVJ C8  H4  SING N N 26 
TVJ C8  H5  SING N N 27 
TVJ C2  H6  SING N N 28 
TVJ C2  H7  SING N N 29 
TVJ C2  H8  SING N N 30 
TVJ O1  H9  SING N N 31 
TVJ O3  H10 SING N N 32 
TVJ O4  H11 SING N N 33 
TVJ N4  H12 SING N N 34 
TVJ N4  H13 SING N N 35 
# 
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 
TVJ InChI            InChI                1.06  "InChI=1S/C10H13N4O7P/c1-5-8(15)7(3-13-14-10(17)9(11)16)6(2-12-5)4-21-22(18,19)20/h2-3,15H,4H2,1H3,(H2,11,16)(H,14,17)(H2,18,19,20)/b13-3+" 
TVJ InChIKey         InChI                1.06  QXOGMDGTZNDNSY-QLKAYGNNSA-N                                                                                                                 
TVJ SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)C(N)=O)c1O"                                                                                              
TVJ SMILES           CACTVS               3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)C(N)=O)c1O"                                                                                                
TVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/NC(=O)C(=O)N)O"                                                                                              
TVJ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(=O)C(=O)N)O"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           TVJ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[6-methyl-4-[(~{E})-(oxamoylhydrazinylidene)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TVJ "Create component" 2023-05-02 PDBJ 
TVJ "Initial release"  2024-02-14 RCSB 
# 
