data_9OC # _chem_comp.id 9OC _chem_comp.name "1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-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 "C25 H29 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 2018-06-13 _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 576.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9OC _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 6A1R _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 9OC C4 C1 C 0 1 N N N -9.226 -31.939 -32.199 2.885 2.735 0.582 C4 9OC 1 9OC C6 C2 C 0 1 Y N N -8.675 -29.324 -29.764 2.374 -0.914 0.993 C6 9OC 2 9OC C7 C3 C 0 1 Y N N -8.857 -28.193 -30.600 1.098 -0.910 1.563 C7 9OC 3 9OC N1 N1 N 0 1 N N N -9.142 -29.743 -33.805 0.376 2.669 1.668 N1 9OC 4 9OC N3 N2 N 0 1 N N N -9.509 -32.063 -33.531 2.237 3.874 0.901 N3 9OC 5 9OC C2 C4 C 0 1 N N N -9.415 -30.920 -34.363 1.003 3.837 1.434 C2 9OC 6 9OC C4A C5 C 0 1 N N N -8.878 -30.729 -31.654 2.258 1.500 0.814 C4A 9OC 7 9OC C8A C6 C 0 1 N N N -8.899 -29.602 -32.497 0.995 1.480 1.367 C8A 9OC 8 9OC CAA C7 C 0 1 N N N -9.388 -25.464 -28.021 0.745 -4.524 2.602 CAA 9OC 9 9OC CAB C8 C 0 1 N N N -9.036 -27.769 -26.295 3.378 -4.528 1.421 CAB 9OC 10 9OC CAL C9 C 0 1 Y N N -2.849 -33.815 -29.527 7.643 -0.442 -3.617 CAL 9OC 11 9OC CAM C10 C 0 1 Y N N -4.040 -34.271 -28.912 6.367 -0.871 -3.931 CAM 9OC 12 9OC CAN C11 C 0 1 Y N N -2.889 -32.881 -30.575 7.986 -0.201 -2.300 CAN 9OC 13 9OC CAO C12 C 0 1 Y N N -5.278 -33.762 -29.351 5.432 -1.052 -2.929 CAO 9OC 14 9OC CAP C13 C 0 1 Y N N -4.142 -32.395 -31.026 7.053 -0.387 -1.297 CAP 9OC 15 9OC CAQ C14 C 0 1 Y N N -9.096 -26.940 -29.993 0.574 -2.082 2.083 CAQ 9OC 16 9OC CAR C15 C 0 1 Y N N -8.724 -29.166 -28.372 3.110 -2.085 0.948 CAR 9OC 17 9OC CAS C16 C 0 1 N N N -6.591 -32.325 -30.860 4.756 -1.007 -0.519 CAS 9OC 18 9OC CAT C17 C 0 1 N N N -10.820 -22.901 -33.388 -5.633 -0.088 -0.126 CAT 9OC 19 9OC CAU C18 C 0 1 N N N -8.937 -27.130 -32.878 -1.074 0.252 1.890 CAU 9OC 20 9OC CAY C19 C 0 1 N N N -7.238 -31.172 -29.940 4.007 0.280 -0.285 CAY 9OC 21 9OC CAZ C20 C 0 1 Y N N -9.136 -26.799 -28.577 1.315 -3.250 2.035 CAZ 9OC 22 9OC CBA C21 C 0 1 Y N N -8.928 -27.921 -27.785 2.579 -3.251 1.470 CBA 9OC 23 9OC CBB C22 C 0 1 Y N N -5.332 -32.831 -30.396 5.773 -0.804 -1.612 CBB 9OC 24 9OC CBI C23 C 0 1 N N R -10.092 -24.137 -32.850 -4.133 -0.057 -0.427 CBI 9OC 25 9OC CBJ C24 C 0 1 N N S -10.451 -26.657 -33.082 -1.854 0.113 0.581 CBJ 9OC 26 9OC CBK C25 C 0 1 N N S -10.536 -25.261 -33.773 -3.353 0.082 0.882 CBK 9OC 27 9OC N5 N3 N 0 1 N N N -8.447 -30.507 -30.379 2.905 0.287 0.490 N5 9OC 28 9OC N8 N4 N 0 1 N N N -8.782 -28.381 -31.971 0.363 0.282 1.601 N8 9OC 29 9OC O2 O1 O 0 1 N N N -9.633 -31.059 -35.628 0.443 4.880 1.712 O2 9OC 30 9OC O4 O2 O 0 1 N N N -9.333 -32.982 -31.493 4.002 2.777 0.093 O4 9OC 31 9OC OAC O3 O 0 1 N N N -6.587 -30.960 -28.869 4.397 1.310 -0.794 OAC 9OC 32 9OC OAE O4 O 0 1 N N N -10.679 -19.852 -31.265 -8.423 -0.846 -2.876 OAE 9OC 33 9OC OAG O5 O 0 1 N N N -10.667 -24.417 -31.500 -3.841 1.055 -1.276 OAG 9OC 34 9OC OAH O6 O 0 1 N N N -11.143 -27.594 -33.929 -1.561 1.225 -0.268 OAH 9OC 35 9OC OAI O7 O 0 1 N N N -9.671 -25.285 -34.914 -3.645 -1.030 1.731 OAI 9OC 36 9OC OAJ O8 O 0 1 N N N -11.126 -22.090 -30.295 -8.601 0.995 -1.007 OAJ 9OC 37 9OC OAK O9 O 0 1 N N N -12.807 -21.062 -31.817 -8.428 -1.455 -0.426 OAK 9OC 38 9OC OAX O10 O 0 1 N N N -10.438 -21.774 -32.674 -6.356 -0.335 -1.334 OAX 9OC 39 9OC PBN P1 P 0 1 N N N -11.366 -21.150 -31.465 -7.962 -0.433 -1.390 PBN 9OC 40 9OC H1 H1 H 0 1 N N N -9.117 -28.931 -34.387 -0.516 2.667 2.051 H1 9OC 41 9OC H2 H2 H 0 1 N N N -9.778 -32.947 -33.912 2.666 4.730 0.743 H2 9OC 42 9OC H3 H3 H 0 1 N N N -10.470 -25.320 -27.889 0.197 -5.055 1.823 H3 9OC 43 9OC H4 H4 H 0 1 N N N -8.884 -25.371 -27.048 1.556 -5.154 2.968 H4 9OC 44 9OC H5 H5 H 0 1 N N N -8.998 -24.700 -28.710 0.070 -4.287 3.424 H5 9OC 45 9OC H6 H6 H 0 1 N N N -10.081 -27.916 -25.986 3.982 -4.613 2.325 H6 9OC 46 9OC H7 H7 H 0 1 N N N -8.399 -28.519 -25.803 2.700 -5.379 1.355 H7 9OC 47 9OC H8 H8 H 0 1 N N N -8.706 -26.761 -26.005 4.031 -4.515 0.548 H8 9OC 48 9OC H9 H9 H 0 1 N N N -1.896 -34.191 -29.185 8.373 -0.300 -4.400 H9 9OC 49 9OC H10 H10 H 0 1 N N N -4.000 -35.000 -28.116 6.100 -1.063 -4.960 H10 9OC 50 9OC H11 H11 H 0 1 N N N -1.974 -32.536 -31.033 8.983 0.134 -2.054 H11 9OC 51 9OC H12 H12 H 0 1 N N N -6.192 -34.092 -28.879 4.435 -1.386 -3.174 H12 9OC 52 9OC H13 H13 H 0 1 N N N -4.188 -31.695 -31.847 7.321 -0.198 -0.268 H13 9OC 53 9OC H14 H14 H 0 1 N N N -9.252 -26.071 -30.616 -0.411 -2.085 2.526 H14 9OC 54 9OC H16 H16 H 0 1 N N N -8.600 -30.032 -27.739 4.095 -2.088 0.506 H16 9OC 55 9OC H18 H18 H 0 1 N N N -6.443 -31.914 -31.870 5.263 -1.304 0.398 H18 9OC 56 9OC H19 H19 H 0 1 N N N -7.301 -33.164 -30.906 4.054 -1.786 -0.816 H19 9OC 57 9OC H20 H20 H 0 1 N N N -10.566 -22.763 -34.449 -5.843 -0.882 0.591 H20 9OC 58 9OC H21 H21 H 0 1 N N N -11.906 -23.045 -33.286 -5.940 0.870 0.292 H21 9OC 59 9OC H22 H22 H 0 1 N N N -8.512 -27.364 -33.865 -1.363 1.176 2.389 H22 9OC 60 9OC H23 H23 H 0 1 N N N -8.374 -26.301 -32.423 -1.296 -0.596 2.537 H23 9OC 61 9OC H24 H24 H 0 1 N N N -9.000 -24.008 -32.835 -3.844 -0.981 -0.927 H24 9OC 62 9OC H25 H25 H 0 1 N N N -10.934 -26.597 -32.095 -1.564 -0.811 0.081 H25 9OC 63 9OC H26 H26 H 0 1 N N N -11.576 -25.084 -34.084 -3.643 1.006 1.381 H26 9OC 64 9OC H27 H27 H 0 1 N N N -11.296 -19.142 -31.400 -9.381 -0.924 -2.983 H27 9OC 65 9OC H28 H28 H 0 1 N N N -10.408 -23.731 -30.896 -4.074 1.913 -0.895 H28 9OC 66 9OC H29 H29 H 0 1 N N N -11.111 -28.459 -33.537 -1.794 2.083 0.113 H29 9OC 67 9OC H30 H30 H 0 1 N N N -9.704 -24.444 -35.355 -3.413 -1.888 1.349 H30 9OC 68 9OC H31 H31 H 0 1 N N N -11.955 -22.451 -30.003 -8.338 1.714 -1.598 H31 9OC 69 # # 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 9OC O2 C2 DOUB N N 1 9OC OAI CBK SING N N 2 9OC C2 N1 SING N N 3 9OC C2 N3 SING N N 4 9OC OAH CBJ SING N N 5 9OC N1 C8A SING N N 6 9OC CBK CBJ SING N N 7 9OC CBK CBI SING N N 8 9OC N3 C4 SING N N 9 9OC CAT CBI SING N N 10 9OC CAT OAX SING N N 11 9OC CBJ CAU SING N N 12 9OC CAU N8 SING N N 13 9OC CBI OAG SING N N 14 9OC OAX PBN SING N N 15 9OC C8A N8 SING N N 16 9OC C8A C4A DOUB N N 17 9OC C4 C4A SING N N 18 9OC C4 O4 DOUB N N 19 9OC N8 C7 SING N N 20 9OC OAK PBN DOUB N N 21 9OC C4A N5 SING N N 22 9OC PBN OAE SING N N 23 9OC PBN OAJ SING N N 24 9OC CAP CAN DOUB Y N 25 9OC CAP CBB SING Y N 26 9OC CAS CBB SING N N 27 9OC CAS CAY SING N N 28 9OC C7 CAQ SING Y N 29 9OC C7 C6 DOUB Y N 30 9OC CAN CAL SING Y N 31 9OC CBB CAO DOUB Y N 32 9OC N5 CAY SING N N 33 9OC N5 C6 SING N N 34 9OC CAQ CAZ DOUB Y N 35 9OC CAY OAC DOUB N N 36 9OC C6 CAR SING Y N 37 9OC CAL CAM DOUB Y N 38 9OC CAO CAM SING Y N 39 9OC CAZ CAA SING N N 40 9OC CAZ CBA SING Y N 41 9OC CAR CBA DOUB Y N 42 9OC CBA CAB SING N N 43 9OC N1 H1 SING N N 44 9OC N3 H2 SING N N 45 9OC CAA H3 SING N N 46 9OC CAA H4 SING N N 47 9OC CAA H5 SING N N 48 9OC CAB H6 SING N N 49 9OC CAB H7 SING N N 50 9OC CAB H8 SING N N 51 9OC CAL H9 SING N N 52 9OC CAM H10 SING N N 53 9OC CAN H11 SING N N 54 9OC CAO H12 SING N N 55 9OC CAP H13 SING N N 56 9OC CAQ H14 SING N N 57 9OC CAR H16 SING N N 58 9OC CAS H18 SING N N 59 9OC CAS H19 SING N N 60 9OC CAT H20 SING N N 61 9OC CAT H21 SING N N 62 9OC CAU H22 SING N N 63 9OC CAU H23 SING N N 64 9OC CBI H24 SING N N 65 9OC CBJ H25 SING N N 66 9OC CBK H26 SING N N 67 9OC OAE H27 SING N N 68 9OC OAG H28 SING N N 69 9OC OAH H29 SING N N 70 9OC OAI H30 SING N N 71 9OC OAJ H31 SING N N 72 # # 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 9OC SMILES ACDLabs 12.01 "C2(C=3N(c1cc(C)c(C)cc1N(C=3NC(N2)=O)CC(C(C(COP(O)(O)=O)O)O)O)C(Cc4ccccc4)=O)=O" 9OC InChI InChI 1.03 "InChI=1S/C25H29N4O10P/c1-13-8-16-17(9-14(13)2)29(20(32)10-15-6-4-3-5-7-15)21-23(26-25(35)27-24(21)34)28(16)11-18(30)22(33)19(31)12-39-40(36,37)38/h3-9,18-19,22,30-31,33H,10-12H2,1-2H3,(H2,36,37,38)(H2,26,27,34,35)/t18-,19+,22-/m0/s1" 9OC InChIKey InChI 1.03 WXTZLGQFEGLRFY-JQVVWYNYSA-N 9OC 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(=O)Cc4ccccc4)c2cc1C)C(=O)NC(=O)N3" 9OC SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N(C(=O)Cc4ccccc4)c2cc1C)C(=O)NC(=O)N3" 9OC 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(=O)Cc4ccccc4" 9OC 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(=O)Cc4ccccc4" # # 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 9OC "SYSTEMATIC NAME" ACDLabs 12.01 "1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol" 9OC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-(2-phenylethanoyl)-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 9OC "Create component" 2018-06-13 PDBJ 9OC "Modify name" 2018-07-06 PDBJ 9OC "Initial release" 2019-06-19 RCSB ##