data_B8C # _chem_comp.id B8C _chem_comp.name "(~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy]-3-oxidanyl-but-2-enedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N4 O15 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-21 _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 604.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B8C _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 6A39 _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 B8C OAZ O1 O 0 1 N N N 19.988 -10.883 24.569 -8.599 1.951 0.784 OAZ B8C 1 B8C PAY P1 P 0 1 N N N 21.283 -11.484 24.413 -8.349 0.595 -0.047 PAY B8C 2 B8C OBA O2 O 0 1 N N N 21.067 -12.994 24.116 -8.700 -0.572 0.793 OBA B8C 3 B8C OBB O3 O 0 1 N N N 22.209 -11.439 25.661 -9.267 0.600 -1.370 OBB B8C 4 B8C OAX O4 O 0 1 N N N 22.050 -10.922 22.982 -6.798 0.503 -0.471 OAX B8C 5 B8C CAW C1 C 0 1 N N N 23.000 -9.926 22.727 -5.738 0.375 0.479 CAW B8C 6 B8C CAV C2 C 0 1 N N S 24.218 -10.659 23.060 -4.398 0.316 -0.257 CAV B8C 7 B8C OBC O5 O 0 1 N N N 24.356 -10.214 24.417 -4.342 -0.873 -1.048 OBC B8C 8 B8C CAU C3 C 0 1 N N S 25.331 -10.461 22.197 -3.257 0.304 0.762 CAU B8C 9 B8C OBD O6 O 0 1 N N N 25.121 -9.909 20.944 -3.450 -0.772 1.682 OBD B8C 10 B8C CAT C4 C 0 1 N N S 26.720 -10.360 22.723 -1.924 0.119 0.033 CAT B8C 11 B8C OBE O7 O 0 1 N N N 27.579 -11.161 22.022 -1.731 1.196 -0.886 OBE B8C 12 B8C CAS C5 C 0 1 N N N 26.979 -8.967 23.088 -0.783 0.108 1.052 CAS B8C 13 B8C NAI N1 N 0 1 N N N 28.309 -8.920 23.825 0.477 -0.199 0.371 NAI B8C 14 B8C CAE C6 C 0 1 Y N N 28.258 -8.894 25.236 0.834 -1.531 0.126 CAE B8C 15 B8C CAF C7 C 0 1 Y N N 27.104 -9.036 25.941 0.118 -2.566 0.706 CAF B8C 16 B8C CAG C8 C 0 1 Y N N 27.040 -8.980 27.338 0.468 -3.878 0.445 CAG B8C 17 B8C CAH C9 C 0 1 N N N 25.771 -9.087 27.923 -0.311 -5.002 1.078 CAH B8C 18 B8C CAB C10 C 0 1 Y N N 28.162 -8.763 28.035 1.529 -4.166 -0.394 CAB B8C 19 B8C CAA C11 C 0 1 N N N 28.096 -8.705 29.446 1.897 -5.599 -0.677 CAA B8C 20 B8C CAC C12 C 0 1 Y N N 29.416 -8.660 27.374 2.254 -3.139 -0.974 CAC B8C 21 B8C CAD C13 C 0 1 Y N N 29.427 -8.728 26.011 1.913 -1.825 -0.711 CAD B8C 22 B8C NAR N2 N 0 1 N N N 30.574 -8.732 25.358 2.655 -0.764 -1.258 NAR B8C 23 B8C CAQ C14 C 0 1 N N S 30.635 -8.645 23.899 2.693 0.478 -0.477 CAQ B8C 24 B8C OBF O8 O 0 1 N N N 30.975 -7.021 23.895 3.511 0.268 0.676 OBF B8C 25 B8C CBH C15 C 0 1 N N N 31.500 -6.322 25.079 4.832 0.047 0.461 CBH B8C 26 B8C CBG C16 C 0 1 N N N 32.803 -6.498 25.889 5.305 -1.303 0.108 CBG B8C 27 B8C OBL O9 O 0 1 N N N 33.680 -7.245 25.459 4.511 -2.218 0.008 OBL B8C 28 B8C OBK O10 O 0 1 N N N 33.023 -5.833 26.968 6.617 -1.523 -0.106 OBK B8C 29 B8C CBI C17 C 0 1 N N N 30.658 -5.464 25.854 5.718 1.069 0.572 CBI B8C 30 B8C CBJ C18 C 0 1 N N N 29.357 -5.181 25.273 5.276 2.374 1.094 CBJ B8C 31 B8C OBN O11 O 0 1 N N N 28.569 -4.413 25.793 6.121 3.424 1.086 OBN B8C 32 B8C OBM O12 O 0 1 N N N 29.068 -5.767 24.240 4.150 2.503 1.531 OBM B8C 33 B8C OBO O13 O 0 1 N N N 31.107 -4.997 27.040 7.011 0.889 0.202 OBO B8C 34 B8C CAJ C19 C 0 1 N N N 29.462 -8.918 23.112 1.293 0.806 -0.027 CAJ B8C 35 B8C NAK N3 N 0 1 N N N 29.472 -8.980 21.742 0.863 2.040 -0.025 NAK B8C 36 B8C CAL C20 C 0 1 N N N 30.671 -9.041 21.092 1.575 3.045 -0.547 CAL B8C 37 B8C OAM O14 O 0 1 N N N 30.903 -9.128 19.845 1.185 4.188 -0.393 OAM B8C 38 B8C NAN N4 N 0 1 N N N 31.787 -9.117 21.953 2.708 2.830 -1.237 NAN B8C 39 B8C CAO C21 C 0 1 N N N 31.757 -9.144 23.357 3.259 1.615 -1.266 CAO B8C 40 B8C OAP O15 O 0 1 N N N 32.858 -9.146 24.018 4.252 1.422 -1.935 OAP B8C 41 B8C H1 H1 H 0 1 N N N 19.316 -11.544 24.455 -8.389 2.757 0.294 H1 B8C 42 B8C H2 H2 H 0 1 N N N 22.415 -12.325 25.935 -10.215 0.653 -1.190 H2 B8C 43 B8C H3 H3 H 0 1 N N N 22.988 -9.608 21.674 -5.746 1.234 1.151 H3 B8C 44 B8C H4 H4 H 0 1 N N N 22.859 -9.049 23.376 -5.876 -0.539 1.057 H4 B8C 45 B8C H5 H5 H 0 1 N N N 23.975 -11.732 23.072 -4.299 1.188 -0.903 H5 B8C 46 B8C H6 H6 H 0 1 N N N 23.555 -10.398 24.894 -4.423 -1.690 -0.538 H6 B8C 47 B8C H7 H7 H 0 1 N N N 25.411 -11.505 21.861 -3.246 1.249 1.306 H7 B8C 48 B8C H8 H8 H 0 1 N N N 24.211 -10.022 20.696 -3.471 -1.646 1.267 H8 B8C 49 B8C H9 H9 H 0 1 N N N 26.641 -10.857 23.701 -1.936 -0.826 -0.510 H9 B8C 50 B8C H10 H10 H 0 1 N N N 28.455 -11.076 22.379 -1.638 2.061 -0.465 H10 B8C 51 B8C H11 H11 H 0 1 N N N 27.031 -8.346 22.182 -0.710 1.086 1.528 H11 B8C 52 B8C H12 H12 H 0 1 N N N 26.176 -8.596 23.741 -0.980 -0.651 1.810 H12 B8C 53 B8C H13 H13 H 0 1 N N N 26.188 -9.201 25.394 -0.712 -2.349 1.362 H13 B8C 54 B8C H14 H14 H 0 1 N N N 25.558 -10.143 28.147 -1.138 -5.283 0.426 H14 B8C 55 B8C H15 H15 H 0 1 N N N 25.746 -8.502 28.854 0.344 -5.861 1.226 H15 B8C 56 B8C H16 H16 H 0 1 N N N 25.013 -8.700 27.227 -0.703 -4.675 2.041 H16 B8C 57 B8C H17 H17 H 0 1 N N N 28.218 -9.716 29.861 1.348 -5.949 -1.551 H17 B8C 58 B8C H18 H18 H 0 1 N N N 28.899 -8.055 29.824 2.968 -5.668 -0.869 H18 B8C 59 B8C H19 H19 H 0 1 N N N 27.120 -8.299 29.751 1.642 -6.217 0.184 H19 B8C 60 B8C H20 H20 H 0 1 N N N 30.331 -8.532 27.933 3.082 -3.363 -1.630 H20 B8C 61 B8C H21 H21 H 0 1 N N N 31.035 -9.584 25.607 3.118 -0.848 -2.106 H21 B8C 62 B8C H22 H22 H 0 1 N N N 33.893 -6.034 27.293 6.880 -2.425 -0.335 H22 B8C 63 B8C H23 H23 H 0 1 N N N 27.773 -4.377 25.275 5.786 4.260 1.439 H23 B8C 64 B8C H24 H24 H 0 1 N N N 30.443 -4.445 27.435 7.565 1.673 0.317 H24 B8C 65 B8C H25 H25 H 0 1 N N N 32.688 -9.155 21.521 3.122 3.563 -1.719 H25 B8C 66 # # 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 B8C OAM CAL DOUB N N 1 B8C OBD CAU SING N N 2 B8C CAL NAK SING N N 3 B8C CAL NAN SING N N 4 B8C NAK CAJ DOUB N N 5 B8C NAN CAO SING N N 6 B8C OBE CAT SING N N 7 B8C CAU CAT SING N N 8 B8C CAU CAV SING N N 9 B8C CAT CAS SING N N 10 B8C CAW OAX SING N N 11 B8C CAW CAV SING N N 12 B8C OAX PAY SING N N 13 B8C CAV OBC SING N N 14 B8C CAS NAI SING N N 15 B8C CAJ NAI SING N N 16 B8C CAJ CAQ SING N N 17 B8C CAO CAQ SING N N 18 B8C CAO OAP DOUB N N 19 B8C NAI CAE SING N N 20 B8C OBF CAQ SING N N 21 B8C OBF CBH SING N N 22 B8C CAQ NAR SING N N 23 B8C OBA PAY DOUB N N 24 B8C OBM CBJ DOUB N N 25 B8C PAY OAZ SING N N 26 B8C PAY OBB SING N N 27 B8C CBH CBI DOUB N E 28 B8C CBH CBG SING N N 29 B8C CAE CAF DOUB Y N 30 B8C CAE CAD SING Y N 31 B8C CBJ OBN SING N N 32 B8C CBJ CBI SING N N 33 B8C NAR CAD SING N N 34 B8C OBL CBG DOUB N N 35 B8C CBI OBO SING N N 36 B8C CBG OBK SING N N 37 B8C CAF CAG SING Y N 38 B8C CAD CAC DOUB Y N 39 B8C CAG CAH SING N N 40 B8C CAG CAB DOUB Y N 41 B8C CAC CAB SING Y N 42 B8C CAB CAA SING N N 43 B8C OAZ H1 SING N N 44 B8C OBB H2 SING N N 45 B8C CAW H3 SING N N 46 B8C CAW H4 SING N N 47 B8C CAV H5 SING N N 48 B8C OBC H6 SING N N 49 B8C CAU H7 SING N N 50 B8C OBD H8 SING N N 51 B8C CAT H9 SING N N 52 B8C OBE H10 SING N N 53 B8C CAS H11 SING N N 54 B8C CAS H12 SING N N 55 B8C CAF H13 SING N N 56 B8C CAH H14 SING N N 57 B8C CAH H15 SING N N 58 B8C CAH H16 SING N N 59 B8C CAA H17 SING N N 60 B8C CAA H18 SING N N 61 B8C CAA H19 SING N N 62 B8C CAC H20 SING N N 63 B8C NAR H21 SING N N 64 B8C OBK H22 SING N N 65 B8C OBN H23 SING N N 66 B8C OBO H24 SING N N 67 B8C NAN H25 SING N N 68 # # 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 B8C InChI InChI 1.03 "InChI=1S/C21H25N4O15P/c1-7-3-9-10(4-8(7)2)25(5-11(26)13(28)12(27)6-39-41(36,37)38)18-21(24-9,19(34)23-20(35)22-18)40-15(17(32)33)14(29)16(30)31/h3-4,11-13,24,26-29H,5-6H2,1-2H3,(H,30,31)(H,32,33)(H,23,34,35)(H2,36,37,38)/b15-14+/t11-,12-,13-,21-/m0/s1" B8C InChIKey InChI 1.03 CYUZEIATLQOYCB-IVDAFHBWSA-N B8C SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N[C@@]3(O\C(C(O)=O)=C(O)/C(O)=O)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O)c2cc1C" B8C SMILES CACTVS 3.385 "Cc1cc2N[C]3(OC(C(O)=O)=C(O)C(O)=O)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C" B8C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)O/C(=C(\C(=O)O)/O)/C(=O)O)C[C@@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O" B8C SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)OC(=C(C(=O)O)O)C(=O)O)CC(C(C(COP(=O)(O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id B8C _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 "(~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy]-3-oxidanyl-but-2-enedioic 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 B8C "Create component" 2019-01-21 RCSB B8C "Initial release" 2019-06-19 RCSB ##