data_P89 # _chem_comp.id P89 _chem_comp.name "[6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H31 N2 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-08 _chem_comp.pdbx_modified_date 2018-09-26 _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 414.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P89 _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 2WKA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P89 CAA C1 C 0 1 N N N 64.334 44.850 0.017 -12.508 1.542 -0.859 CAA P89 1 P89 CAD C2 C 0 1 N N N 64.968 45.539 -1.203 -11.193 0.930 -1.345 CAD P89 2 P89 CAE C3 C 0 1 N N N 63.889 46.114 -2.127 -10.121 1.102 -0.267 CAE P89 3 P89 CAF C4 C 0 1 N N N 64.461 46.505 -3.505 -8.806 0.490 -0.753 CAF P89 4 P89 CAG C5 C 0 1 N N N 65.434 47.695 -3.446 -7.734 0.661 0.326 CAG P89 5 P89 CAH C6 C 0 1 N N N 64.691 49.043 -3.388 -6.419 0.049 -0.160 CAH P89 6 P89 CAI C7 C 0 1 N N N 65.658 50.237 -3.354 -5.347 0.221 0.919 CAI P89 7 P89 CAJ C8 C 0 1 N N N 64.897 51.576 -3.356 -4.032 -0.391 0.433 CAJ P89 8 P89 CAK C9 C 0 1 N N N 65.842 52.778 -3.210 -2.960 -0.220 1.511 CAK P89 9 P89 CAL C10 C 0 1 N N N 65.041 54.067 -3.433 -1.665 -0.823 1.032 CAL P89 10 P89 OAC O1 O 0 1 N N N 63.834 54.008 -3.653 -1.605 -1.336 -0.059 OAC P89 11 P89 CA C11 C 0 1 N N N 65.654 55.452 -3.412 -0.444 -0.784 1.916 CA P89 12 P89 N4A N1 N 0 1 N N N 64.679 56.322 -3.670 0.677 -1.430 1.228 N4A P89 13 P89 C4A C12 C 0 1 N N N 64.801 57.621 -3.650 1.715 -0.737 0.892 C4A P89 14 P89 C4 C13 C 0 1 Y N N 63.725 58.428 -4.018 2.844 -1.387 0.199 C4 P89 15 P89 C3 C14 C 0 1 Y N N 63.352 58.434 -5.356 2.810 -2.757 -0.111 C3 P89 16 P89 O3 O2 O 0 1 N N N 64.011 57.639 -6.231 1.733 -3.513 0.223 O3 P89 17 P89 C2 C15 C 0 1 Y N N 62.322 59.258 -5.789 3.895 -3.323 -0.763 C2 P89 18 P89 C2A C16 C 0 1 N N N 61.883 59.255 -7.255 3.876 -4.791 -1.103 C2A P89 19 P89 N1 N2 N 0 1 Y N N 61.686 60.042 -4.904 4.942 -2.593 -1.089 N1 P89 20 P89 C6 C17 C 0 1 Y N N 62.027 60.045 -3.626 5.012 -1.305 -0.816 C6 P89 21 P89 C5 C18 C 0 1 Y N N 63.057 59.250 -3.131 3.978 -0.656 -0.174 C5 P89 22 P89 C5A C19 C 0 1 N N N 63.379 59.333 -1.650 4.070 0.818 0.126 C5A P89 23 P89 OP4 O3 O 0 1 N N N 64.483 60.169 -1.452 5.317 1.325 -0.354 OP4 P89 24 P89 P P1 P 0 1 N N N 65.456 59.961 -0.178 5.752 2.868 -0.202 P P89 25 P89 OP2 O4 O 0 1 N N N 64.526 59.800 1.111 5.925 3.226 1.358 OP2 P89 26 P89 OP3 O5 O 0 1 N N N 66.203 61.372 -0.051 7.149 3.108 -0.966 OP3 P89 27 P89 OP1 O6 O 0 1 N N N 66.317 58.765 -0.353 4.710 3.735 -0.795 OP1 P89 28 P89 H1 H1 H 0 1 N N N 65.127 44.446 0.664 -13.271 1.420 -1.628 H1 P89 29 P89 H2 H2 H 0 1 N N N 63.737 45.581 0.582 -12.827 1.039 0.053 H2 P89 30 P89 H3 H3 H 0 1 N N N 63.684 44.030 -0.322 -12.362 2.603 -0.658 H3 P89 31 P89 H4 H4 H 0 1 N N N 65.566 44.804 -1.761 -11.338 -0.131 -1.547 H4 P89 32 P89 H5 H5 H 0 1 N N N 65.619 46.356 -0.858 -10.873 1.433 -2.258 H5 P89 33 P89 H6 H6 H 0 1 N N N 63.456 47.008 -1.655 -9.975 2.163 -0.065 H6 P89 34 P89 H7 H7 H 0 1 N N N 63.103 45.358 -2.270 -10.440 0.599 0.646 H7 P89 35 P89 H8 H8 H 0 1 N N N 63.624 46.771 -4.167 -8.951 -0.572 -0.955 H8 P89 36 P89 H9 H9 H 0 1 N N N 64.995 45.638 -3.920 -8.486 0.993 -1.665 H9 P89 37 P89 H10 H10 H 0 1 N N N 66.062 47.596 -2.548 -7.588 1.722 0.528 H10 P89 38 P89 H11 H11 H 0 1 N N N 66.071 47.678 -4.343 -8.054 0.158 1.239 H11 P89 39 P89 H12 H12 H 0 1 N N N 64.049 49.132 -4.277 -6.564 -1.012 -0.362 H12 P89 40 P89 H13 H13 H 0 1 N N N 64.068 49.066 -2.482 -6.099 0.552 -1.073 H13 P89 41 P89 H14 H14 H 0 1 N N N 66.271 50.175 -2.443 -5.201 1.282 1.120 H14 P89 42 P89 H15 H15 H 0 1 N N N 66.310 50.195 -4.239 -5.667 -0.282 1.831 H15 P89 43 P89 H16 H16 H 0 1 N N N 64.347 51.670 -4.304 -4.177 -1.452 0.231 H16 P89 44 P89 H17 H17 H 0 1 N N N 64.185 51.581 -2.517 -3.712 0.112 -0.480 H17 P89 45 P89 H18 H18 H 0 1 N N N 66.646 52.709 -3.957 -2.815 0.841 1.713 H18 P89 46 P89 H19 H19 H 0 1 N N N 66.279 52.784 -2.200 -3.280 -0.723 2.424 H19 P89 47 P89 H20 H20 H 0 1 N N N 66.439 55.528 -4.179 -0.187 0.252 2.135 H20 P89 48 P89 H21 H21 H 0 1 N N N 66.088 55.656 -2.422 -0.652 -1.312 2.846 H21 P89 49 P89 H22 H22 H 0 1 N N N 65.735 58.071 -3.348 1.756 0.319 1.118 H22 P89 50 P89 H23 H23 H 0 1 N N N 64.680 57.146 -5.770 1.049 -3.547 -0.461 H23 P89 51 P89 H24 H24 H 0 1 N N N 61.041 59.951 -7.388 3.439 -4.930 -2.092 H24 P89 52 P89 H25 H25 H 0 1 N N N 62.724 59.571 -7.890 4.895 -5.179 -1.099 H25 P89 53 P89 H26 H26 H 0 1 N N N 61.569 58.241 -7.541 3.281 -5.328 -0.365 H26 P89 54 P89 H27 H27 H 0 1 N N N 61.488 60.686 -2.944 5.892 -0.748 -1.104 H27 P89 55 P89 H28 H28 H 0 1 N N N 62.511 59.740 -1.110 3.251 1.341 -0.368 H28 P89 56 P89 H29 H29 H 0 1 N N N 63.610 58.327 -1.269 4.004 0.974 1.203 H29 P89 57 P89 H30 H30 H 0 1 N N N 64.701 58.963 1.525 6.593 2.695 1.812 H30 P89 58 P89 H31 H31 H 0 1 N N N 67.142 61.240 -0.108 7.473 4.018 -0.916 H31 P89 59 # 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 P89 C2A C2 SING N N 1 P89 O3 C3 SING N N 2 P89 C2 C3 DOUB Y N 3 P89 C2 N1 SING Y N 4 P89 C3 C4 SING Y N 5 P89 N1 C6 DOUB Y N 6 P89 C4 C4A SING N N 7 P89 C4 C5 DOUB Y N 8 P89 N4A C4A DOUB N N 9 P89 N4A CA SING N N 10 P89 OAC CAL DOUB N N 11 P89 C6 C5 SING Y N 12 P89 CAF CAG SING N N 13 P89 CAF CAE SING N N 14 P89 CAG CAH SING N N 15 P89 CAL CA SING N N 16 P89 CAL CAK SING N N 17 P89 CAH CAI SING N N 18 P89 CAJ CAI SING N N 19 P89 CAJ CAK SING N N 20 P89 C5 C5A SING N N 21 P89 CAE CAD SING N N 22 P89 C5A OP4 SING N N 23 P89 OP4 P SING N N 24 P89 CAD CAA SING N N 25 P89 OP1 P DOUB N N 26 P89 P OP3 SING N N 27 P89 P OP2 SING N N 28 P89 CAA H1 SING N N 29 P89 CAA H2 SING N N 30 P89 CAA H3 SING N N 31 P89 CAD H4 SING N N 32 P89 CAD H5 SING N N 33 P89 CAE H6 SING N N 34 P89 CAE H7 SING N N 35 P89 CAF H8 SING N N 36 P89 CAF H9 SING N N 37 P89 CAG H10 SING N N 38 P89 CAG H11 SING N N 39 P89 CAH H12 SING N N 40 P89 CAH H13 SING N N 41 P89 CAI H14 SING N N 42 P89 CAI H15 SING N N 43 P89 CAJ H16 SING N N 44 P89 CAJ H17 SING N N 45 P89 CAK H18 SING N N 46 P89 CAK H19 SING N N 47 P89 CA H20 SING N N 48 P89 CA H21 SING N N 49 P89 C4A H22 SING N N 50 P89 O3 H23 SING N N 51 P89 C2A H24 SING N N 52 P89 C2A H25 SING N N 53 P89 C2A H26 SING N N 54 P89 C6 H27 SING N N 55 P89 C5A H28 SING N N 56 P89 C5A H29 SING N N 57 P89 OP2 H30 SING N N 58 P89 OP3 H31 SING N N 59 # 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 P89 InChI InChI 1.03 "InChI=1S/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23H,3-10,12,14H2,1-2H3,(H2,24,25,26)/b20-13+" P89 InChIKey InChI 1.03 NFGPSQDCIMWBHR-DEDYPNTBSA-N P89 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O" P89 SMILES CACTVS 3.385 "CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O" P89 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCC(=O)C/N=C/c1c(cnc(c1O)C)COP(=O)(O)O" P89 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCC(=O)CN=Cc1c(cnc(c1O)C)COP(=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 P89 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]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 P89 "Create component" 2009-06-08 EBI P89 "Modify aromatic_flag" 2011-06-04 RCSB P89 "Modify descriptor" 2011-06-04 RCSB P89 "Other modification" 2018-09-26 EBI #