data_9PF # _chem_comp.id 9PF _chem_comp.name "1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-5-O-phosphono-D-ribitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 F N4 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-20 _chem_comp.pdbx_modified_date 2019-06-14 _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 520.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9PF _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 6A36 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9PF CAP C1 C 0 1 N N N -9.301 -25.471 -27.949 -1.863 4.586 -1.652 CAP 9PF 1 9PF CAQ C2 C 0 1 N N N -8.624 -27.719 -26.344 -4.264 4.533 -0.055 CAQ 9PF 2 9PF CBB C3 C 0 1 Y N N -8.708 -28.067 -30.541 -2.049 0.933 -0.712 CBB 9PF 3 9PF CBA C4 C 0 1 Y N N -8.446 -29.172 -29.742 -3.211 0.908 0.060 CBA 9PF 4 9PF CAZ C5 C 0 1 Y N N -8.394 -29.027 -28.360 -3.927 2.073 0.272 CAZ 9PF 5 9PF CAM C6 C 0 1 N N N -8.957 -26.980 -32.734 0.025 -0.212 -1.469 CAM 9PF 6 9PF PAD P1 P 0 1 N N N -11.280 -21.068 -31.360 7.415 0.090 0.524 PAD 9PF 7 9PF OAB O1 O 0 1 N N N -12.825 -20.727 -31.514 7.806 -1.012 -0.383 OAB 9PF 8 9PF OAE O2 O 0 1 N N N -9.702 -25.231 -34.818 2.702 -1.255 -1.645 OAE 9PF 9 9PF OAC O3 O 0 1 N N N -10.523 -19.860 -30.931 8.169 -0.085 1.936 OAC 9PF 10 9PF CAL C7 C 0 1 N N S -10.427 -26.574 -32.953 1.032 -0.114 -0.322 CAL 9PF 11 9PF CAT C8 C 0 1 N N N -9.149 -30.742 -34.347 -1.936 -3.821 -0.763 CAT 9PF 12 9PF CAI C9 C 0 1 N N N -11.011 -22.938 -33.163 4.878 0.079 -0.314 CAI 9PF 13 9PF CAJ C10 C 0 1 N N R -10.091 -24.067 -32.731 3.459 0.032 0.256 CAJ 9PF 14 9PF OAA O4 O 0 1 N N N -11.293 -22.057 -30.141 7.828 1.500 -0.134 OAA 9PF 15 9PF OAH O5 O 0 1 N N N -10.608 -21.699 -32.676 5.823 0.053 0.758 OAH 9PF 16 9PF OAF O6 O 0 1 N N N -10.268 -24.356 -31.311 3.208 1.220 1.009 OAF 9PF 17 9PF CAK C11 C 0 1 N N S -10.519 -25.216 -33.638 2.451 -0.067 -0.892 CAK 9PF 18 9PF OAG O7 O 0 1 N N N -11.098 -27.516 -33.791 0.782 1.075 0.431 OAG 9PF 19 9PF NAY N1 N 0 1 N N N -8.792 -28.209 -31.888 -1.334 -0.257 -0.924 NAY 9PF 20 9PF CBC C12 C 0 1 Y N N -9.037 -26.862 -29.925 -1.615 2.125 -1.265 CBC 9PF 21 9PF CBD C13 C 0 1 Y N N -9.002 -26.707 -28.538 -2.336 3.287 -1.049 CBD 9PF 22 9PF CBE C14 C 0 1 Y N N -8.673 -27.811 -27.754 -3.486 3.262 -0.284 CBE 9PF 23 9PF N N2 N 0 1 N N N -8.113 -30.310 -30.345 -3.639 -0.309 0.611 N 9PF 24 9PF CBF C15 C 0 1 N N S -6.867 -30.927 -29.818 -4.673 -0.337 1.649 CBF 9PF 25 9PF CBH C16 C 0 1 N N N -6.047 -31.669 -30.842 -6.049 -0.165 1.002 CBH 9PF 26 9PF FBI F1 F 0 1 N N N -6.227 -31.347 -31.925 -6.052 0.990 0.213 FBI 9PF 27 9PF OBG O8 O 0 1 N N N -7.185 -31.710 -28.680 -4.446 0.726 2.576 OBG 9PF 28 9PF CA C17 C 0 1 N N N -8.629 -30.580 -31.672 -3.052 -1.511 0.144 CA 9PF 29 9PF CAX C18 C 0 1 N N N -8.874 -29.432 -32.446 -1.916 -1.467 -0.616 CAX 9PF 30 9PF NAU N3 N 0 1 N N N -9.049 -29.546 -33.761 -1.363 -2.641 -1.067 NAU 9PF 31 9PF OAO O9 O 0 1 N N N -9.343 -30.855 -35.559 -1.435 -4.851 -1.171 OAO 9PF 32 9PF NAS N4 N 0 1 N N N -9.039 -31.884 -33.572 -3.047 -3.881 -0.013 NAS 9PF 33 9PF C C19 C 0 1 N N N -8.824 -31.771 -32.221 -3.627 -2.754 0.447 C 9PF 34 9PF O O10 O 0 1 N N N -8.686 -32.818 -31.566 -4.636 -2.815 1.130 O 9PF 35 9PF H1 H1 H 0 1 N N N -10.380 -25.414 -27.743 -2.306 4.710 -2.640 H1 9PF 36 9PF H2 H2 H 0 1 N N N -8.742 -25.369 -27.007 -2.166 5.415 -1.012 H2 9PF 37 9PF H3 H3 H 0 1 N N N -9.015 -24.660 -28.634 -0.777 4.572 -1.739 H3 9PF 38 9PF H4 H4 H 0 1 N N N -9.614 -27.954 -25.926 -3.895 5.027 0.843 H4 9PF 39 9PF H5 H5 H 0 1 N N N -7.883 -28.434 -25.956 -4.139 5.195 -0.912 H5 9PF 40 9PF H6 H6 H 0 1 N N N -8.336 -26.698 -26.053 -5.320 4.295 0.069 H6 9PF 41 9PF H7 H7 H 0 1 N N N -8.132 -29.877 -27.747 -4.826 2.055 0.870 H7 9PF 42 9PF H8 H8 H 0 1 N N N -8.499 -27.170 -33.716 0.127 0.658 -2.118 H8 9PF 43 9PF H9 H9 H 0 1 N N N -8.436 -26.146 -32.241 0.216 -1.118 -2.044 H9 9PF 44 9PF H10 H10 H 0 1 N N N -9.754 -24.387 -35.251 2.628 -2.070 -1.129 H10 9PF 45 9PF H11 H11 H 0 1 N N N -11.121 -19.128 -30.836 9.133 -0.072 1.871 H11 9PF 46 9PF H12 H12 H 0 1 N N N -10.925 -26.514 -31.974 0.930 -0.983 0.327 H12 9PF 47 9PF H13 H13 H 0 1 N N N -11.024 -22.896 -34.262 5.038 -0.784 -0.960 H13 9PF 48 9PF H14 H14 H 0 1 N N N -12.025 -23.149 -32.792 5.008 0.994 -0.891 H14 9PF 49 9PF H15 H15 H 0 1 N N N -9.046 -23.797 -32.943 3.356 -0.838 0.905 H15 9PF 50 9PF H16 H16 H 0 1 N N N -12.186 -22.177 -29.840 7.602 2.268 0.407 H16 9PF 51 9PF H17 H17 H 0 1 N N N -9.986 -23.608 -30.798 3.282 2.035 0.494 H17 9PF 52 9PF H18 H18 H 0 1 N N N -11.568 -25.050 -33.926 2.554 0.803 -1.541 H18 9PF 53 9PF H19 H19 H 0 1 N N N -11.060 -28.378 -33.393 0.856 1.890 -0.084 H19 9PF 54 9PF H20 H20 H 0 1 N N N -9.328 -26.022 -30.539 -0.715 2.149 -1.863 H20 9PF 55 9PF H21 H21 H 0 1 N N N -6.236 -30.095 -29.470 -4.635 -1.292 2.174 H21 9PF 56 9PF H22 H22 H 0 1 N N N -6.284 -32.740 -30.759 -6.269 -1.032 0.379 H22 9PF 57 9PF H23 H23 H 0 1 N N N -4.984 -31.510 -30.610 -6.807 -0.075 1.780 H23 9PF 58 9PF H24 H24 H 0 1 N N N -7.700 -31.192 -28.073 -4.547 1.609 2.195 H24 9PF 59 9PF H25 H25 H 0 1 N N N -9.107 -28.720 -34.321 -0.557 -2.620 -1.607 H25 9PF 60 9PF H26 H26 H 0 1 N N N -9.116 -32.787 -33.995 -3.441 -4.743 0.194 H26 9PF 61 # # 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 9PF OAO CAT DOUB N N 1 9PF OAE CAK SING N N 2 9PF CAT NAU SING N N 3 9PF CAT NAS SING N N 4 9PF OAG CAL SING N N 5 9PF NAU CAX SING N N 6 9PF CAK CAL SING N N 7 9PF CAK CAJ SING N N 8 9PF NAS C SING N N 9 9PF CAI CAJ SING N N 10 9PF CAI OAH SING N N 11 9PF CAL CAM SING N N 12 9PF CAM NAY SING N N 13 9PF CAJ OAF SING N N 14 9PF OAH PAD SING N N 15 9PF CAX NAY SING N N 16 9PF CAX CA DOUB N N 17 9PF C CA SING N N 18 9PF C O DOUB N N 19 9PF FBI CBH SING N N 20 9PF NAY CBB SING N N 21 9PF CA N SING N N 22 9PF OAB PAD DOUB N N 23 9PF PAD OAC SING N N 24 9PF PAD OAA SING N N 25 9PF CBH CBF SING N N 26 9PF CBB CBC SING Y N 27 9PF CBB CBA DOUB Y N 28 9PF N CBF SING N N 29 9PF N CBA SING N N 30 9PF CBC CBD DOUB Y N 31 9PF CBF OBG SING N N 32 9PF CBA CAZ SING Y N 33 9PF CBD CAP SING N N 34 9PF CBD CBE SING Y N 35 9PF CAZ CBE DOUB Y N 36 9PF CBE CAQ SING N N 37 9PF CAP H1 SING N N 38 9PF CAP H2 SING N N 39 9PF CAP H3 SING N N 40 9PF CAQ H4 SING N N 41 9PF CAQ H5 SING N N 42 9PF CAQ H6 SING N N 43 9PF CAZ H7 SING N N 44 9PF CAM H8 SING N N 45 9PF CAM H9 SING N N 46 9PF OAE H10 SING N N 47 9PF OAC H11 SING N N 48 9PF CAL H12 SING N N 49 9PF CAI H13 SING N N 50 9PF CAI H14 SING N N 51 9PF CAJ H15 SING N N 52 9PF OAA H16 SING N N 53 9PF OAF H17 SING N N 54 9PF CAK H18 SING N N 55 9PF OAG H19 SING N N 56 9PF CBC H20 SING N N 57 9PF CBF H21 SING N N 58 9PF CBH H22 SING N N 59 9PF CBH H23 SING N N 60 9PF OBG H24 SING N N 61 9PF NAU H25 SING N N 62 9PF NAS H26 SING N N 63 # # 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 9PF SMILES ACDLabs 12.01 "Cc1cc2c(cc1C)N(C(O)CF)C3=C(N2CC(C(O)C(COP(O)(O)=O)O)O)NC(NC3=O)=O" 9PF InChI InChI 1.03 "InChI=1S/C19H26FN4O10P/c1-8-3-10-11(4-9(8)2)24(14(27)5-20)15-17(21-19(30)22-18(15)29)23(10)6-12(25)16(28)13(26)7-34-35(31,32)33/h3-4,12-14,16,25-28H,5-7H2,1-2H3,(H2,31,32,33)(H2,21,22,29,30)/t12-,13+,14-,16-/m0/s1" 9PF InChIKey InChI 1.03 OZHHWIFDZLGTFX-FQLMCAECSA-N 9PF SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N([C@@H](O)CF)c2cc1C)C(=O)NC(=O)N3" 9PF SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N([CH](O)CF)c2cc1C)C(=O)NC(=O)N3" 9PF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)[C@H](CF)O" 9PF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(CF)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 9PF "SYSTEMATIC NAME" ACDLabs 12.01 "1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-5-O-phosphono-D-ribitol" 9PF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{S})-5-[5-[(1~{S})-2-fluoranyl-1-oxidanyl-ethyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] 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 9PF "Create component" 2018-06-20 PDBJ 9PF "Modify name" 2018-07-23 PDBJ 9PF "Initial release" 2019-06-19 RCSB ##