data_PL8 # _chem_comp.id PL8 _chem_comp.name "[5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-20 _chem_comp.pdbx_modified_date 2011-10-14 _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 399.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PL8 _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 3TFU _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 PL8 CAA CAA C 0 1 N N N 22.748 -11.574 -28.081 4.417 4.404 -0.310 CAA PL8 1 PL8 OAB OAB O 0 1 N N N 17.739 -7.454 -28.902 -1.657 1.098 1.807 OAB PL8 2 PL8 OAC OAC O 0 1 N N N 23.674 -3.621 -25.637 2.544 -3.792 1.331 OAC PL8 3 PL8 OAD OAD O 0 1 N N N 14.947 -0.517 -29.434 -8.020 -2.441 0.149 OAD PL8 4 PL8 OAE OAE O 0 1 N N N 20.932 -9.562 -28.448 1.712 3.982 0.389 OAE PL8 5 PL8 OAF OAF O 0 1 N N N 25.319 -3.246 -27.544 4.510 -4.146 -0.211 OAF PL8 6 PL8 OAG OAG O 0 1 N N N 22.825 -3.701 -28.044 2.071 -3.855 -1.147 OAG PL8 7 PL8 CAH CAH C 0 1 N N N 19.275 -3.974 -30.274 -3.834 0.951 -1.500 CAH PL8 8 PL8 CAI CAI C 0 1 N N N 20.106 -4.940 -29.719 -2.447 1.130 -1.610 CAI PL8 9 PL8 CAJ CAJ C 0 1 Y N N 24.898 -8.611 -28.121 4.109 0.741 -0.242 CAJ PL8 10 PL8 CAK CAK C 0 1 N N N 15.518 -1.343 -30.460 -7.726 -1.046 0.045 CAK PL8 11 PL8 CAL CAL C 0 1 N N N 16.462 -2.366 -29.815 -6.213 -0.850 -0.063 CAL PL8 12 PL8 CAM CAM C 0 1 N N N 17.060 -3.254 -30.902 -5.898 0.643 -0.175 CAM PL8 13 PL8 CAN CAN C 0 1 N N N 21.792 -6.787 -28.613 0.503 1.411 0.668 CAN PL8 14 PL8 CAO CAO C 0 1 N N N 24.365 -6.253 -28.395 2.257 -0.882 0.227 CAO PL8 15 PL8 NAP NAP N 0 1 N N N 20.358 -7.072 -28.720 -0.301 1.359 -0.555 NAP PL8 16 PL8 NAQ NAQ N 0 1 N N N 17.369 -5.418 -29.872 -3.655 0.891 0.851 NAQ PL8 17 PL8 NAR NAR N 0 1 Y N N 24.467 -9.945 -28.049 4.583 1.966 -0.361 NAR PL8 18 PL8 OAS OAS O 0 1 N N N 24.397 -5.612 -27.114 3.306 -1.815 -0.040 OAS PL8 19 PL8 CAT CAT C 0 1 Y N N 23.166 -10.245 -28.156 3.826 3.026 -0.162 CAT PL8 20 PL8 CAU CAU C 0 1 N N N 17.905 -4.208 -30.344 -4.407 0.836 -0.281 CAU PL8 21 PL8 CAV CAV C 0 1 Y N N 23.975 -7.589 -28.300 2.786 0.522 0.094 CAV PL8 22 PL8 CAW CAW C 0 1 Y N N 22.244 -9.223 -28.343 2.489 2.886 0.184 CAW PL8 23 PL8 CAX CAX C 0 1 N N N 19.575 -6.144 -29.267 -1.688 1.180 -0.474 CAX PL8 24 PL8 CAY CAY C 0 1 Y N N 22.631 -7.886 -28.421 1.953 1.609 0.306 CAY PL8 25 PL8 CAZ CAZ C 0 1 N N N 18.209 -6.395 -29.319 -2.319 1.050 0.783 CAZ PL8 26 PL8 PBA PBA P 0 1 N N N 24.018 -4.033 -27.027 3.096 -3.410 0.012 PBA PL8 27 PL8 H1AA H1AA H 0 0 N N N 23.622 -12.226 -27.933 4.303 4.740 -1.341 H1AA PL8 28 PL8 H2AA H2AA H 0 0 N N N 22.055 -11.693 -27.235 3.901 5.095 0.356 H2AA PL8 29 PL8 H3AA H3AA H 0 0 N N N 22.238 -11.851 -29.015 5.476 4.374 -0.054 H3AA PL8 30 PL8 HOAD HOAD H 0 0 N N N 14.361 0.119 -29.828 -8.964 -2.640 0.221 HOAD PL8 31 PL8 HOAE HOAE H 0 0 N N N 20.411 -8.778 -28.572 1.266 4.302 -0.407 HOAE PL8 32 PL8 HAH HAH H 0 1 N N N 19.689 -3.049 -30.648 -4.445 0.910 -2.390 HAH PL8 33 PL8 HAI HAI H 0 1 N N N 21.167 -4.756 -29.638 -1.985 1.227 -2.581 HAI PL8 34 PL8 HAJ HAJ H 0 1 N N N 25.949 -8.379 -28.037 4.762 -0.102 -0.414 HAJ PL8 35 PL8 H1AK H1AK H 0 0 N N N 16.081 -0.716 -31.167 -8.210 -0.638 -0.843 H1AK PL8 36 PL8 H2AK H2AK H 0 0 N N N 14.716 -1.870 -30.998 -8.097 -0.530 0.930 H2AK PL8 37 PL8 H1AL H1AL H 0 0 N N N 17.269 -1.839 -29.285 -5.729 -1.258 0.825 H1AL PL8 38 PL8 H2AL H2AL H 0 0 N N N 15.900 -2.986 -29.101 -5.842 -1.367 -0.949 H2AL PL8 39 PL8 H1AM H1AM H 0 0 N N N 17.635 -2.629 -31.602 -6.381 1.051 -1.062 H1AM PL8 40 PL8 H2AM H2AM H 0 0 N N N 16.246 -3.764 -31.439 -6.269 1.159 0.711 H2AM PL8 41 PL8 H1AN H1AN H 0 0 N N N 21.928 -6.119 -27.750 0.167 2.241 1.289 H1AN PL8 42 PL8 H2AN H2AN H 0 0 N N N 22.099 -6.303 -29.552 0.390 0.477 1.217 H2AN PL8 43 PL8 H1AO H1AO H 0 0 N N N 25.372 -6.211 -28.835 1.446 -1.034 -0.485 H1AO PL8 44 PL8 H2AO H2AO H 0 0 N N N 23.647 -5.722 -29.036 1.884 -1.036 1.240 H2AO PL8 45 PL8 HNAP HNAP H 0 0 N N N 20.269 -7.893 -29.285 0.126 1.447 -1.422 HNAP PL8 46 PL8 HNAQ HNAQ H 0 0 N N N 16.384 -5.583 -29.931 -4.084 0.802 1.716 HNAQ PL8 47 PL8 H21 H21 H 0 1 N N N 25.628 -2.661 -26.862 4.459 -5.111 -0.192 H21 PL8 48 PL8 H22 H22 H 0 1 N N N 22.107 -3.297 -27.570 2.369 -3.635 -2.041 H22 PL8 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 PL8 CAA H1AA SING N N 1 PL8 CAA H2AA SING N N 2 PL8 CAA H3AA SING N N 3 PL8 OAD HOAD SING N N 4 PL8 OAE CAW SING N N 5 PL8 OAE HOAE SING N N 6 PL8 OAF PBA SING N N 7 PL8 OAG PBA SING N N 8 PL8 CAH CAI SING N N 9 PL8 CAH HAH SING N N 10 PL8 CAI CAX DOUB N N 11 PL8 CAI HAI SING N N 12 PL8 CAJ NAR SING Y N 13 PL8 CAJ HAJ SING N N 14 PL8 CAK CAL SING N N 15 PL8 CAK OAD SING N N 16 PL8 CAK H1AK SING N N 17 PL8 CAK H2AK SING N N 18 PL8 CAL H1AL SING N N 19 PL8 CAL H2AL SING N N 20 PL8 CAM CAU SING N N 21 PL8 CAM CAL SING N N 22 PL8 CAM H1AM SING N N 23 PL8 CAM H2AM SING N N 24 PL8 CAN CAY SING N N 25 PL8 CAN H1AN SING N N 26 PL8 CAN H2AN SING N N 27 PL8 CAO CAV SING N N 28 PL8 CAO OAS SING N N 29 PL8 CAO H1AO SING N N 30 PL8 CAO H2AO SING N N 31 PL8 NAP CAN SING N N 32 PL8 NAP HNAP SING N N 33 PL8 NAQ CAZ SING N N 34 PL8 NAQ HNAQ SING N N 35 PL8 OAS PBA SING N N 36 PL8 CAT CAA SING N N 37 PL8 CAT NAR DOUB Y N 38 PL8 CAU CAH DOUB N N 39 PL8 CAU NAQ SING N N 40 PL8 CAV CAJ DOUB Y N 41 PL8 CAW CAT SING Y N 42 PL8 CAX NAP SING N N 43 PL8 CAY CAW DOUB Y N 44 PL8 CAY CAV SING Y N 45 PL8 CAZ CAX SING N N 46 PL8 CAZ OAB DOUB N N 47 PL8 PBA OAC DOUB N N 48 PL8 OAF H21 SING N N 49 PL8 OAG H22 SING N N 50 # 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 PL8 SMILES ACDLabs 12.01 "O=C2C(NCc1c(cnc(c1O)C)COP(=O)(O)O)=CC=C(N2)CCCO" PL8 InChI InChI 1.03 "InChI=1S/C16H22N3O7P/c1-10-15(21)13(11(7-17-10)9-26-27(23,24)25)8-18-14-5-4-12(3-2-6-20)19-16(14)22/h4-5,7,18,20-21H,2-3,6,8-9H2,1H3,(H,19,22)(H2,23,24,25)" PL8 InChIKey InChI 1.03 DNUFYYJENFLUSM-UHFFFAOYSA-N PL8 SMILES_CANONICAL CACTVS 3.370 "Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC=C(CCCO)NC2=O)c1O" PL8 SMILES CACTVS 3.370 "Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC=C(CCCO)NC2=O)c1O" PL8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)O" PL8 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)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 PL8 "SYSTEMATIC NAME" ACDLabs 12.01 "[5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" PL8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[6-methyl-5-oxidanyl-4-[[[2-oxidanylidene-6-(3-oxidanylpropyl)-1H-pyridin-3-yl]amino]methyl]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 PL8 "Create component" 2011-09-20 RCSB #