data_WAQ # _chem_comp.id WAQ _chem_comp.name PIMELOYL-AMP _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N5 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-28 _chem_comp.pdbx_modified_date 2016-11-11 _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 489.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WAQ _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 5FLL _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 WAQ N1 N1 N 0 1 Y N N 0.742 -3.369 3.953 -7.992 -2.953 -0.727 N1 WAQ 1 WAQ C2 C2 C 0 1 Y N N 1.367 -2.568 4.907 -7.759 -1.928 -1.526 C2 WAQ 2 WAQ N3 N3 N 0 1 Y N N 0.650 -2.141 6.018 -6.734 -1.119 -1.357 N3 WAQ 3 WAQ C4 C4 C 0 1 Y N N -0.654 -2.492 6.118 -5.880 -1.307 -0.356 C4 WAQ 4 WAQ C5 C5 C 0 1 Y N N -1.244 -3.275 5.199 -6.085 -2.384 0.523 C5 WAQ 5 WAQ C6 C6 C 0 1 Y N N -0.547 -3.690 4.125 -7.193 -3.220 0.301 C6 WAQ 6 WAQ N6 N6 N 0 1 N N N -1.184 -4.439 3.234 -7.445 -4.296 1.133 N6 WAQ 7 WAQ N7 N7 N 0 1 Y N N -2.507 -3.485 5.584 -5.087 -2.348 1.438 N7 WAQ 8 WAQ C8 C8 C 0 1 Y N N -2.716 -2.836 6.717 -4.301 -1.342 1.183 C8 WAQ 9 WAQ N9 N9 N 0 1 Y N N -1.558 -2.230 7.055 -4.749 -0.669 0.085 N9 WAQ 10 WAQ "C1'" "C1'" C 0 1 N N R -1.290 -1.356 8.201 -4.134 0.518 -0.514 "C1'" WAQ 11 WAQ "C2'" "C2'" C 0 1 N N R -2.008 -0.056 7.953 -4.751 1.803 0.084 "C2'" WAQ 12 WAQ "O2'" "O2'" O 0 1 N N N -1.347 0.996 8.598 -5.754 2.328 -0.788 "O2'" WAQ 13 WAQ "C3'" "C3'" C 0 1 N N S -3.342 -0.285 8.662 -3.558 2.779 0.187 "C3'" WAQ 14 WAQ "O3'" "O3'" O 0 1 N N N -3.998 0.948 8.939 -3.788 3.938 -0.618 "O3'" WAQ 15 WAQ "C4'" "C4'" C 0 1 N N R -2.845 -0.931 9.912 -2.361 1.970 -0.361 "C4'" WAQ 16 WAQ "O4'" "O4'" O 0 1 N N N -1.782 -1.823 9.459 -2.733 0.587 -0.169 "O4'" WAQ 17 WAQ "C5'" "C5'" C 0 1 N N N -3.936 -1.809 10.515 -1.092 2.294 0.430 "C5'" WAQ 18 WAQ "O5'" "O5'" O 0 1 N N N -4.573 -2.401 9.453 0.023 1.626 -0.164 "O5'" WAQ 19 WAQ OAB OAB O 0 1 N N N -7.410 -11.651 15.059 11.805 -2.577 -0.658 OAB WAQ 20 WAQ OAC OAC O 0 1 N N N -7.109 -5.819 11.128 4.132 1.294 0.963 OAC WAQ 21 WAQ OAD OAD O 0 1 N N N -6.174 -4.134 8.441 1.535 1.357 1.839 OAD WAQ 22 WAQ OAE OAE O 0 1 N N N -5.609 -12.806 14.262 10.942 -1.147 0.789 OAE WAQ 23 WAQ OAH OAH O 0 1 N N N -6.995 -2.543 10.362 2.037 3.261 0.260 OAH WAQ 24 WAQ CAK CAK C 0 1 N N N -4.701 -8.439 13.580 7.081 -1.078 -0.786 CAK WAQ 25 WAQ CAL CAL C 0 1 N N N -5.409 -9.572 14.384 8.451 -1.009 -0.108 CAL WAQ 26 WAQ CAM CAM C 0 1 N N N -5.714 -7.518 12.919 6.100 -0.166 -0.048 CAM WAQ 27 WAQ CAN CAN C 0 1 N N N -6.042 -10.575 13.453 9.432 -1.921 -0.847 CAN WAQ 28 WAQ CAO CAO C 0 1 N N N -5.045 -6.246 12.431 4.730 -0.235 -0.726 CAO WAQ 29 WAQ OAU OAU O 0 1 N N N -5.275 -4.423 10.864 2.493 0.763 -0.420 OAU WAQ 30 WAQ CAW CAW C 0 1 N N N -6.367 -11.772 14.345 10.782 -1.853 -0.179 CAW WAQ 31 WAQ CAX CAX C 0 1 N N N -5.931 -5.504 11.383 3.763 0.664 0.001 CAX WAQ 32 WAQ PBG PBG P 0 1 N N N -5.802 -3.445 9.718 1.522 1.743 0.410 PBG WAQ 33 WAQ H2 H2 H 0 1 N N N 2.401 -2.281 4.784 -8.434 -1.747 -2.349 H2 WAQ 34 WAQ HN6 HN6 H 0 1 N N N -0.558 -4.681 2.493 -8.213 -4.866 0.970 HN6 WAQ 35 WAQ HN6A HN6A H 0 0 N N N -1.516 -5.273 3.676 -6.854 -4.481 1.880 HN6A WAQ 36 WAQ H8 H8 H 0 1 N N N -3.643 -2.798 7.270 -3.425 -1.079 1.756 H8 WAQ 37 WAQ "H1'" "H1'" H 0 1 N N N -0.210 -1.160 8.269 -4.258 0.504 -1.596 "H1'" WAQ 38 WAQ "H2'" "H2'" H 0 1 N N N -2.157 0.122 6.878 -5.169 1.602 1.070 "H2'" WAQ 39 WAQ "HO2'" "HO2'" H 0 0 N N N -1.810 1.809 8.434 -6.175 3.135 -0.461 "HO2'" WAQ 40 WAQ "H3'" "H3'" H 0 1 N N N -3.976 -0.973 8.084 -3.386 3.064 1.224 "H3'" WAQ 41 WAQ "HO3'" "HO3'" H 0 0 N N N -4.822 0.777 9.379 -4.565 4.451 -0.355 "HO3'" WAQ 42 WAQ "H4'" "H4'" H 0 1 N N N -2.484 -0.188 10.639 -2.213 2.181 -1.419 "H4'" WAQ 43 WAQ "H5'" "H5'" H 0 1 N N N -3.493 -2.574 11.170 -0.921 3.371 0.415 "H5'" WAQ 44 WAQ "H5'A" "H5'A" H 0 0 N N N -4.644 -1.197 11.093 -1.210 1.959 1.460 "H5'A" WAQ 45 WAQ HOAB HOAB H 0 0 N N N -7.560 -12.456 15.541 12.651 -2.500 -0.196 HOAB WAQ 46 WAQ HOAH HOAH H 0 0 N N N -7.766 -2.596 9.810 2.055 3.582 -0.652 HOAH WAQ 47 WAQ HAK HAK H 0 1 N N N -4.068 -8.892 12.803 7.172 -0.751 -1.822 HAK WAQ 48 WAQ HAKA HAKA H 0 0 N N N -4.075 -7.850 14.266 6.714 -2.104 -0.760 HAKA WAQ 49 WAQ HAL HAL H 0 1 N N N -4.667 -10.084 15.015 8.818 0.017 -0.135 HAL WAQ 50 WAQ HALA HALA H 0 0 N N N -6.189 -9.129 15.021 8.360 -1.336 0.928 HALA WAQ 51 WAQ HAM HAM H 0 1 N N N -6.170 -8.037 12.063 6.009 -0.493 0.988 HAM WAQ 52 WAQ HAMA HAMA H 0 0 N N N -6.495 -7.258 13.648 6.467 0.860 -0.075 HAMA WAQ 53 WAQ HAN HAN H 0 1 N N N -6.958 -10.164 13.004 9.065 -2.947 -0.820 HAN WAQ 54 WAQ HANA HANA H 0 0 N N N -5.340 -10.863 12.656 9.523 -1.594 -1.883 HANA WAQ 55 WAQ HAO HAO H 0 1 N N N -4.872 -5.580 13.289 4.821 0.092 -1.762 HAO WAQ 56 WAQ HAOA HAOA H 0 0 N N N -4.081 -6.504 11.967 4.363 -1.261 -0.700 HAOA WAQ 57 # 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 WAQ N1 C6 DOUB Y N 1 WAQ N1 C2 SING Y N 2 WAQ C2 N3 DOUB Y N 3 WAQ C2 H2 SING N N 4 WAQ N3 C4 SING Y N 5 WAQ C5 C4 DOUB Y N 6 WAQ C4 N9 SING Y N 7 WAQ C6 C5 SING Y N 8 WAQ C5 N7 SING Y N 9 WAQ N6 C6 SING N N 10 WAQ N6 HN6 SING N N 11 WAQ N6 HN6A SING N N 12 WAQ N7 C8 DOUB Y N 13 WAQ C8 N9 SING Y N 14 WAQ C8 H8 SING N N 15 WAQ N9 "C1'" SING N N 16 WAQ "C2'" "C1'" SING N N 17 WAQ "C1'" "O4'" SING N N 18 WAQ "C1'" "H1'" SING N N 19 WAQ "C2'" "O2'" SING N N 20 WAQ "C2'" "C3'" SING N N 21 WAQ "C2'" "H2'" SING N N 22 WAQ "O2'" "HO2'" SING N N 23 WAQ "C3'" "O3'" SING N N 24 WAQ "C3'" "C4'" SING N N 25 WAQ "C3'" "H3'" SING N N 26 WAQ "O3'" "HO3'" SING N N 27 WAQ "O4'" "C4'" SING N N 28 WAQ "C4'" "C5'" SING N N 29 WAQ "C4'" "H4'" SING N N 30 WAQ "O5'" "C5'" SING N N 31 WAQ "C5'" "H5'" SING N N 32 WAQ "C5'" "H5'A" SING N N 33 WAQ "O5'" PBG SING N N 34 WAQ CAW OAB SING N N 35 WAQ OAB HOAB SING N N 36 WAQ OAC CAX DOUB N N 37 WAQ OAD PBG DOUB N N 38 WAQ OAE CAW DOUB N N 39 WAQ PBG OAH SING N N 40 WAQ OAH HOAH SING N N 41 WAQ CAM CAK SING N N 42 WAQ CAK CAL SING N N 43 WAQ CAK HAK SING N N 44 WAQ CAK HAKA SING N N 45 WAQ CAN CAL SING N N 46 WAQ CAL HAL SING N N 47 WAQ CAL HALA SING N N 48 WAQ CAO CAM SING N N 49 WAQ CAM HAM SING N N 50 WAQ CAM HAMA SING N N 51 WAQ CAN CAW SING N N 52 WAQ CAN HAN SING N N 53 WAQ CAN HANA SING N N 54 WAQ CAX CAO SING N N 55 WAQ CAO HAO SING N N 56 WAQ CAO HAOA SING N N 57 WAQ PBG OAU SING N N 58 WAQ OAU CAX 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 WAQ InChI InChI 1.03 "InChI=1S/C17H24N5O10P/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(27)13(26)9(31-17)6-30-33(28,29)32-11(25)5-3-1-2-4-10(23)24/h7-9,13-14,17,26-27H,1-6H2,(H,23,24)(H,28,29)(H2,18,19,20)/t9-,13-,14-,17-/m1/s1" WAQ InChIKey InChI 1.03 CPQFOEZUJPOPAM-KRQFVHPKSA-N WAQ SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[C@@H](O)[C@H]3O" WAQ SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[CH](O)[CH]3O" WAQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCCCCC(=O)O)O)O)N" WAQ SMILES "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCCC(=O)O)O)O)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 WAQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-7-oxidanylidene-heptanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WAQ "Create component" 2015-10-28 EBI WAQ "Initial release" 2016-11-16 RCSB #