data_9OR # _chem_comp.id 9OR _chem_comp.name "3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N4 O12 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-15 _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 544.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9OR _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 Y _chem_comp.pdbx_model_coordinates_db_code 6A21 _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 9OR C4 C1 C 0 1 N N N -8.953 -31.769 -32.198 ? ? ? C4 9OR 1 9OR C6 C2 C 0 1 Y N N -8.568 -29.148 -29.757 ? ? ? C6 9OR 2 9OR C7 C3 C 0 1 Y N N -8.767 -27.993 -30.567 ? ? ? C7 9OR 3 9OR N1 N1 N 0 1 N N N -8.991 -29.545 -33.757 ? ? ? N1 9OR 4 9OR N3 N2 N 0 1 N N N -9.213 -31.877 -33.519 ? ? ? N3 9OR 5 9OR C2 C4 C 0 1 N N N -9.214 -30.723 -34.319 ? ? ? C2 9OR 6 9OR C4A C5 C 0 1 Y N N -8.711 -30.542 -31.631 ? ? ? C4A 9OR 7 9OR C8A C6 C 0 1 Y N N -8.804 -29.399 -32.445 ? ? ? C8A 9OR 8 9OR CAA C7 C 0 1 N N N -9.337 -25.345 -27.945 ? ? ? CAA 9OR 9 9OR CAB C8 C 0 1 N N N -8.840 -27.666 -26.305 ? ? ? CAB 9OR 10 9OR CAN C9 C 0 1 Y N N -9.030 -26.777 -29.953 ? ? ? CAN 9OR 11 9OR CAO C10 C 0 1 Y N N -8.580 -28.986 -28.373 ? ? ? CAO 9OR 12 9OR CAP C11 C 0 1 N N N -6.302 -31.890 -30.842 ? ? ? CAP 9OR 13 9OR CAQ C12 C 0 1 N N N -10.789 -22.789 -33.346 ? ? ? CAQ 9OR 14 9OR CAR C13 C 0 1 N N N -8.859 -26.959 -32.827 ? ? ? CAR 9OR 15 9OR CAV C14 C 0 1 N N N -5.083 -32.518 -30.154 ? ? ? CAV 9OR 16 9OR CAW C15 C 0 1 N N N -7.013 -30.770 -29.996 ? ? ? CAW 9OR 17 9OR CAX C16 C 0 1 Y N N -9.047 -26.628 -28.549 ? ? ? CAX 9OR 18 9OR CAY C17 C 0 1 Y N N -8.810 -27.779 -27.799 ? ? ? CAY 9OR 19 9OR CBF C18 C 0 1 N N R -10.015 -24.019 -32.824 ? ? ? CBF 9OR 20 9OR CBG C19 C 0 1 N N S -10.287 -26.521 -33.213 ? ? ? CBG 9OR 21 9OR CBH C20 C 0 1 N N S -10.483 -25.112 -33.666 ? ? ? CBH 9OR 22 9OR N5 N3 N 0 1 Y N N -8.318 -30.300 -30.346 ? ? ? N5 9OR 23 9OR N8 N4 N 0 1 Y N N -8.731 -28.178 -31.953 ? ? ? N8 9OR 24 9OR O2 O1 O 0 1 N N N -9.378 -30.896 -35.609 ? ? ? O2 9OR 25 9OR O4 O2 O 0 1 N N N -8.977 -32.836 -31.512 ? ? ? O4 9OR 26 9OR OAC O3 O 0 1 N N N -5.157 -32.739 -28.906 ? ? ? OAC 9OR 27 9OR OAD O4 O 0 1 N N N -6.341 -30.425 -29.005 ? ? ? OAD 9OR 28 9OR OAF O5 O 0 1 N N N -10.661 -19.708 -31.266 ? ? ? OAF 9OR 29 9OR OAG O6 O 0 1 N N N -4.144 -32.859 -30.929 ? ? ? OAG 9OR 30 9OR OAI O7 O 0 1 N N N -10.611 -24.269 -31.488 ? ? ? OAI 9OR 31 9OR OAJ O8 O 0 1 N N N -11.086 -27.444 -33.862 ? ? ? OAJ 9OR 32 9OR OAK O9 O 0 1 N N N -9.655 -25.140 -34.867 ? ? ? OAK 9OR 33 9OR OAL O10 O 0 1 N N N -12.808 -20.912 -31.797 ? ? ? OAL 9OR 34 9OR OAM O11 O 0 1 N N N -11.081 -21.963 -30.276 ? ? ? OAM 9OR 35 9OR OAU O12 O 0 1 N N N -10.447 -21.637 -32.674 ? ? ? OAU 9OR 36 9OR PBK P1 P 0 1 N N N -11.339 -21.027 -31.450 ? ? ? PBK 9OR 37 9OR H1 H1 H 0 1 N N N -8.962 -28.733 -34.340 ? ? ? H1 9OR 38 9OR H2 H2 H 0 1 N N N -9.403 -32.771 -33.924 ? ? ? H2 9OR 39 9OR H3 H3 H 0 1 N N N -10.422 -25.247 -27.794 ? ? ? H3 9OR 40 9OR H4 H4 H 0 1 N N N -8.824 -25.272 -26.975 ? ? ? H4 9OR 41 9OR H5 H5 H 0 1 N N N -8.985 -24.540 -28.607 ? ? ? H5 9OR 42 9OR H6 H6 H 0 1 N N N -9.864 -27.840 -25.944 ? ? ? H6 9OR 43 9OR H7 H7 H 0 1 N N N -8.165 -28.416 -25.867 ? ? ? H7 9OR 44 9OR H8 H8 H 0 1 N N N -8.513 -26.659 -26.007 ? ? ? H8 9OR 45 9OR H9 H9 H 0 1 N N N -9.229 -25.914 -30.571 ? ? ? H9 9OR 46 9OR H10 H10 H 0 1 N N N -8.402 -29.844 -27.741 ? ? ? H10 9OR 47 9OR H11 H11 H 0 1 N N N -5.971 -31.447 -31.793 ? ? ? H11 9OR 48 9OR H12 H12 H 0 1 N N N -7.033 -32.687 -31.044 ? ? ? H12 9OR 49 9OR H13 H13 H 0 1 N N N -10.564 -22.656 -34.415 ? ? ? H13 9OR 50 9OR H14 H14 H 0 1 N N N -11.867 -22.968 -33.217 ? ? ? H14 9OR 51 9OR H15 H15 H 0 1 N N N -8.310 -27.160 -33.759 ? ? ? H15 9OR 52 9OR H16 H16 H 0 1 N N N -8.386 -26.119 -32.297 ? ? ? H16 9OR 53 9OR H17 H17 H 0 1 N N N -8.924 -23.877 -32.815 ? ? ? H17 9OR 54 9OR H18 H18 H 0 1 N N N -10.757 -26.483 -32.219 ? ? ? H18 9OR 55 9OR H19 H19 H 0 1 N N N -11.537 -24.955 -33.938 ? ? ? H19 9OR 56 9OR H20 H20 H 0 1 N N N -4.384 -33.212 -28.621 ? ? ? H20 9OR 57 9OR H21 H21 H 0 1 N N N -11.288 -19.007 -31.403 ? ? ? H21 9OR 58 9OR H22 H22 H 0 1 N N N -10.341 -23.584 -30.887 ? ? ? H22 9OR 59 9OR H23 H23 H 0 1 N N N -10.906 -28.313 -33.523 ? ? ? H23 9OR 60 9OR H24 H24 H 0 1 N N N -9.675 -24.288 -35.286 ? ? ? H24 9OR 61 9OR H25 H25 H 0 1 N N N -11.906 -22.315 -29.964 ? ? ? H25 9OR 62 # # 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 9OR O2 C2 DOUB N N 1 9OR OAK CBH SING N N 2 9OR C2 N1 SING N N 3 9OR C2 N3 SING N N 4 9OR OAJ CBG SING N N 5 9OR N1 C8A SING N N 6 9OR CBH CBG SING N N 7 9OR CBH CBF SING N N 8 9OR N3 C4 SING N N 9 9OR CAQ CBF SING N N 10 9OR CAQ OAU SING N N 11 9OR CBG CAR SING N N 12 9OR CAR N8 SING N N 13 9OR CBF OAI SING N N 14 9OR OAU PBK SING N N 15 9OR C8A N8 SING Y N 16 9OR C8A C4A DOUB Y N 17 9OR C4 C4A SING N N 18 9OR C4 O4 DOUB N N 19 9OR N8 C7 SING Y N 20 9OR OAL PBK DOUB N N 21 9OR C4A N5 SING Y N 22 9OR PBK OAF SING N N 23 9OR PBK OAM SING N N 24 9OR OAG CAV DOUB N N 25 9OR CAP CAV SING N N 26 9OR CAP CAW SING N N 27 9OR C7 CAN SING Y N 28 9OR C7 C6 DOUB Y N 29 9OR N5 CAW SING N N 30 9OR N5 C6 SING Y N 31 9OR CAV OAC SING N N 32 9OR CAW OAD DOUB N N 33 9OR CAN CAX DOUB Y N 34 9OR C6 CAO SING Y N 35 9OR CAX CAA SING N N 36 9OR CAX CAY SING Y N 37 9OR CAO CAY DOUB Y N 38 9OR CAY CAB SING N N 39 9OR N1 H1 SING N N 40 9OR N3 H2 SING N N 41 9OR CAA H3 SING N N 42 9OR CAA H4 SING N N 43 9OR CAA H5 SING N N 44 9OR CAB H6 SING N N 45 9OR CAB H7 SING N N 46 9OR CAB H8 SING N N 47 9OR CAN H9 SING N N 48 9OR CAO H10 SING N N 49 9OR CAP H11 SING N N 50 9OR CAP H12 SING N N 51 9OR CAQ H13 SING N N 52 9OR CAQ H14 SING N N 53 9OR CAR H15 SING N N 54 9OR CAR H16 SING N N 55 9OR CBF H17 SING N N 56 9OR CBG H18 SING N N 57 9OR CBH H19 SING N N 58 9OR OAC H20 SING N N 59 9OR OAF H21 SING N N 60 9OR OAI H22 SING N N 61 9OR OAJ H23 SING N N 62 9OR OAK H24 SING N N 63 9OR OAM H25 SING N N 64 # # 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 9OR InChI InChI 1.03 "InChI=1S/C20H25N4O12P/c1-8-3-10-11(4-9(8)2)24(14(27)5-15(28)29)16-18(21-20(32)22-19(16)31)23(10)6-12(25)17(30)13(26)7-36-37(33,34)35/h3-4,12-13,17,25-26,30H,5-7H2,1-2H3,(H,28,29)(H2,33,34,35)(H2,21,22,31,32)/t12-,13+,17-/m0/s1" 9OR InChIKey InChI 1.03 RCUDPEFJZXSTHZ-AHIWAGSCSA-N 9OR SMILES_CANONICAL CACTVS 3.385 "Cc1cc2c(cc1C)[n](C(=O)CC(O)=O)c3C(=O)NC(=O)Nc3[n]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O" 9OR SMILES CACTVS 3.385 "Cc1cc2c(cc1C)[n](C(=O)CC(O)=O)c3C(=O)NC(=O)Nc3[n]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" 9OR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)[N](=C3C(=[N]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(=O)O" 9OR SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)[N](=C3C(=[N]2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id 9OR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1~{H}-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic 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 9OR "Create component" 2018-06-15 PDBJ 9OR "Modify name" 2018-07-06 PDBJ 9OR "Initial release" 2019-06-19 RCSB ##