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 #