data_EXT
# 
_chem_comp.id                                    EXT 
_chem_comp.name                                  "{5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N2 O9 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-04-05 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        370.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EXT 
_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        3MAU 
_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 
EXT CAA  CAA  C 0 1 Y N N -11.654 -27.872 48.015 -0.598 -0.926 -0.418 CAA  EXT 1  
EXT CAB  CAB  C 0 1 N N N -10.694 -26.901 47.726 0.110  0.294  -0.852 CAB  EXT 2  
EXT PAC  PAC  P 0 1 N N N -9.521  -29.106 44.222 -5.196 1.336  0.264  PAC  EXT 3  
EXT OAD  OAD  O 0 1 N N N -9.512  -27.482 44.286 -5.455 1.880  -1.229 OAD  EXT 4  
EXT OAE  OAE  O 0 1 N N N -10.069 -29.613 42.942 -4.718 2.447  1.118  OAE  EXT 5  
EXT OAF  OAF  O 0 1 N N N -8.043  -29.653 44.574 -6.568 0.748  0.867  OAF  EXT 6  
EXT OAG  OAG  O 0 1 N N N -10.377 -29.539 45.499 -4.084 0.172  0.226  OAG  EXT 7  
EXT CAH  CAH  C 0 1 N N N -11.622 -28.900 45.631 -2.728 0.403  -0.160 CAH  EXT 8  
EXT CAI  CAI  C 0 1 Y N N -12.091 -28.805 47.075 -1.957 -0.890 -0.086 CAI  EXT 9  
EXT NAJ  NAJ  N 0 1 Y N N -13.552 -29.751 48.673 -1.919 -3.193 0.377  NAJ  EXT 10 
EXT CAK  CAK  C 0 1 Y N N -13.052 -29.727 47.453 -2.582 -2.055 0.309  CAK  EXT 11 
EXT CAL  CAL  C 0 1 Y N N -13.156 -28.873 49.599 -0.638 -3.277 0.081  CAL  EXT 12 
EXT CAM  CAM  C 0 1 N N N -13.771 -28.938 50.993 0.063  -4.607 0.179  CAM  EXT 13 
EXT CAN  CAN  C 0 1 Y N N -12.201 -27.911 49.290 0.071  -2.158 -0.332 CAN  EXT 14 
EXT OAO  OAO  O 0 1 N N N -11.791 -27.010 50.223 1.387  -2.252 -0.647 OAO  EXT 15 
EXT OAP  OAP  O 0 1 N N N -7.275  -24.545 48.371 6.390  -0.412 0.107  OAP  EXT 16 
EXT PAQ  PAQ  P 0 1 N N N -7.170  -23.330 47.288 5.422  0.831  0.435  PAQ  EXT 17 
EXT OAR  OAR  O 0 1 N N N -7.417  -21.987 47.909 4.939  0.746  1.969  OAR  EXT 18 
EXT OAS  OAS  O 0 1 N N N -5.672  -23.503 46.609 6.155  2.099  0.219  OAS  EXT 19 
EXT OAT  OAT  O 0 1 N N N -8.242  -23.771 46.149 4.138  0.783  -0.535 OAT  EXT 20 
EXT CAU  CAU  C 0 1 N N N -9.077  -24.924 46.388 3.143  1.808  -0.561 CAU  EXT 21 
EXT CAV  CAV  C 0 1 N N N -10.161 -24.524 47.392 2.068  1.450  -1.589 CAV  EXT 22 
EXT NAW  NAW  N 0 1 N N N -11.079 -25.640 47.687 1.365  0.239  -1.159 NAW  EXT 23 
EXT HAB  HAB  H 0 1 N N N -9.666  -27.174 47.540 -0.419 1.234  -0.912 HAB  EXT 24 
EXT HOAD HOAD H 0 0 N N N -9.866  -27.131 43.477 -5.770 1.204  -1.844 HOAD EXT 25 
EXT HOAF HOAF H 0 0 N N N -7.747  -30.233 43.883 -7.284 1.396  0.919  HOAF EXT 26 
EXT HAH  HAH  H 0 1 N N N -11.531 -27.880 45.229 -2.701 0.785  -1.180 HAH  EXT 27 
EXT HAHA HAHA H 0 0 N N N -12.368 -29.475 45.063 -2.278 1.133  0.513  HAHA EXT 28 
EXT HAK  HAK  H 0 1 N N N -13.402 -30.447 46.728 -3.631 -2.034 0.567  HAK  EXT 29 
EXT HAM  HAM  H 0 1 N N N -14.503 -29.758 51.033 -0.008 -5.127 -0.777 HAM  EXT 30 
EXT HAMA HAMA H 0 0 N N N -12.979 -29.117 51.735 1.112  -4.448 0.429  HAMA EXT 31 
EXT HAMB HAMB H 0 0 N N N -14.274 -27.986 51.216 -0.408 -5.210 0.955  HAMB EXT 32 
EXT HOAO HOAO H 0 0 N N N -12.254 -27.165 51.038 1.983  -2.105 0.100  HOAO EXT 33 
EXT HOAP HOAP H 0 0 N N N -6.472  -25.053 48.357 7.186  -0.446 0.655  HOAP EXT 34 
EXT HOAR HOAR H 0 0 N N N -6.645  -21.443 47.805 4.451  -0.061 2.183  HOAR EXT 35 
EXT HAU  HAU  H 0 1 N N N -9.541  -25.253 45.446 2.687  1.898  0.425  HAU  EXT 36 
EXT HAUA HAUA H 0 0 N N N -8.472  -25.747 46.796 3.606  2.756  -0.835 HAUA EXT 37 
EXT HAV  HAV  H 0 1 N N N -9.675  -24.211 48.328 1.357  2.272  -1.674 HAV  EXT 38 
EXT HAVA HAVA H 0 0 N N N -10.743 -23.692 46.968 2.536  1.273  -2.558 HAVA EXT 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 
EXT CAI CAA  DOUB Y N 1  
EXT CAB CAA  SING N N 2  
EXT CAA CAN  SING Y N 3  
EXT NAW CAB  DOUB N N 4  
EXT CAB HAB  SING N N 5  
EXT OAE PAC  DOUB N N 6  
EXT PAC OAD  SING N N 7  
EXT PAC OAF  SING N N 8  
EXT PAC OAG  SING N N 9  
EXT OAD HOAD SING N N 10 
EXT OAF HOAF SING N N 11 
EXT OAG CAH  SING N N 12 
EXT CAH CAI  SING N N 13 
EXT CAH HAH  SING N N 14 
EXT CAH HAHA SING N N 15 
EXT CAI CAK  SING Y N 16 
EXT CAK NAJ  DOUB Y N 17 
EXT NAJ CAL  SING Y N 18 
EXT CAK HAK  SING N N 19 
EXT CAN CAL  DOUB Y N 20 
EXT CAL CAM  SING N N 21 
EXT CAM HAM  SING N N 22 
EXT CAM HAMA SING N N 23 
EXT CAM HAMB SING N N 24 
EXT CAN OAO  SING N N 25 
EXT OAO HOAO SING N N 26 
EXT PAQ OAP  SING N N 27 
EXT OAP HOAP SING N N 28 
EXT OAT PAQ  SING N N 29 
EXT OAS PAQ  DOUB N N 30 
EXT PAQ OAR  SING N N 31 
EXT OAR HOAR SING N N 32 
EXT OAT CAU  SING N N 33 
EXT CAU CAV  SING N N 34 
EXT CAU HAU  SING N N 35 
EXT CAU HAUA SING N N 36 
EXT CAV NAW  SING N N 37 
EXT CAV HAV  SING N N 38 
EXT CAV HAVA 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 
EXT SMILES           ACDLabs              12.01 "O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCOP(=O)(O)O)C"                                                                                                  
EXT SMILES_CANONICAL CACTVS               3.370 "Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O"                                                                                                
EXT SMILES           CACTVS               3.370 "Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O"                                                                                                
EXT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCOP(=O)(O)O)O"                                                                                                
EXT SMILES           "OpenEye OEToolkits" 1.7.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCOP(=O)(O)O)O"                                                                                                  
EXT InChI            InChI                1.03  "InChI=1S/C10H16N2O9P2/c1-7-10(13)9(5-11-2-3-20-22(14,15)16)8(4-12-7)6-21-23(17,18)19/h4-5,13H,2-3,6H2,1H3,(H2,14,15,16)(H2,17,18,19)/b11-5+" 
EXT InChIKey         InChI                1.03  AKRAFIXJWODRLT-VZUCSPMQSA-N                                                                                                                   
# 
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 
EXT "SYSTEMATIC NAME" ACDLabs              12.01 "{5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate" 
EXT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[5-hydroxy-6-methyl-4-[(E)-2-phosphonooxyethyliminomethyl]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 
EXT "Create component"     2010-04-05 RCSB 
EXT "Modify aromatic_flag" 2011-06-04 RCSB 
EXT "Modify descriptor"    2011-06-04 RCSB 
# 
