data_5VD # _chem_comp.id 5VD _chem_comp.name "methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-09 _chem_comp.pdbx_modified_date 2016-12-16 _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 414.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5VD _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 5F5N _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 5VD C1 C1 C 0 1 Y N N -13.839 15.741 -29.607 4.758 0.777 0.233 C1 5VD 1 5VD C2 C2 C 0 1 Y N N -13.786 16.397 -30.825 5.789 -0.159 0.177 C2 5VD 2 5VD O14 O1 O 0 1 N N N -20.348 14.163 -24.012 -5.442 0.144 -0.412 O14 5VD 3 5VD C3 C3 C 0 1 Y N N -14.935 16.610 -31.580 5.512 -1.491 -0.036 C3 5VD 4 5VD C8 C4 C 0 1 Y N N -16.704 13.360 -26.122 -0.107 1.820 0.021 C8 5VD 5 5VD C4 C5 C 0 1 Y N N -16.181 16.129 -31.217 4.196 -1.922 -0.199 C4 5VD 6 5VD C5 C6 C 0 1 Y N N -19.027 13.887 -27.791 -0.662 -0.861 -0.422 C5 5VD 7 5VD C6 C7 C 0 1 Y N N -19.172 13.228 -26.585 -1.701 0.064 -0.362 C6 5VD 8 5VD C7 C8 C 0 1 Y N N -18.029 12.931 -25.713 -1.429 1.394 -0.140 C7 5VD 9 5VD C10 C9 C 0 1 N N N -19.570 11.839 -24.096 -3.812 1.921 -0.660 C10 5VD 10 5VD CG C10 C 0 1 N N N -15.230 14.500 -27.825 2.336 1.347 0.133 CG 5VD 11 5VD CD1 C11 C 0 1 Y N N -16.570 14.046 -27.407 0.941 0.902 -0.037 CD1 5VD 12 5VD CE1 C12 C 0 1 Y N N -17.784 14.285 -28.227 0.656 -0.458 -0.261 CE1 5VD 13 5VD CZ C13 C 0 1 N N N -17.674 14.966 -29.524 1.756 -1.444 -0.318 CZ 5VD 14 5VD CE2 C14 C 0 1 Y N N -16.335 15.428 -29.941 3.149 -0.999 -0.147 CE2 5VD 15 5VD CD2 C15 C 0 1 Y N N -15.127 15.210 -29.117 3.433 0.365 0.071 CD2 5VD 16 5VD C9 C16 C 0 1 N N S -18.148 12.281 -24.406 -2.511 2.439 -0.050 C9 5VD 17 5VD C11 C17 C 0 1 N N R -20.599 12.854 -24.585 -4.126 0.554 -0.036 C11 5VD 18 5VD C12 C18 C 0 1 N N R -20.520 12.885 -26.129 -3.103 -0.455 -0.552 C12 5VD 19 5VD O16 O2 O 0 1 N N N -14.227 14.266 -27.108 2.582 2.522 0.325 O16 5VD 20 5VD O17 O3 O 0 1 N N N -18.689 15.159 -30.240 1.510 -2.620 -0.505 O17 5VD 21 5VD O18 O4 O 0 1 N N N -12.730 15.573 -28.857 5.040 2.086 0.449 O18 5VD 22 5VD O19 O5 O 0 1 N N N -17.270 16.339 -31.979 3.933 -3.236 -0.409 O19 5VD 23 5VD C13 C19 C 0 1 N N N -21.996 12.454 -24.103 -4.032 0.651 1.488 C13 5VD 24 5VD C14 C20 C 0 1 N N N -21.157 11.784 -26.830 -3.260 -1.751 0.201 C14 5VD 25 5VD O20 O6 O 0 1 N N N -20.620 10.719 -27.014 -2.662 -1.924 1.236 O20 5VD 26 5VD O21 O7 O 0 1 N N N -22.466 12.118 -27.298 -4.065 -2.713 -0.278 O21 5VD 27 5VD C22 C21 C 0 1 N N N -23.201 11.089 -27.948 -4.168 -3.934 0.501 C22 5VD 28 5VD O1 O8 O 0 1 N N N -17.792 13.329 -23.495 -2.094 3.610 -0.754 O1 5VD 29 5VD O2 O9 O 0 1 N N N -15.636 13.108 -25.347 0.157 3.133 0.235 O2 5VD 30 5VD H1 H1 H 0 1 N N N -12.835 16.750 -31.196 6.812 0.162 0.302 H1 5VD 31 5VD H2 H2 H 0 1 N N N -20.404 14.111 -23.065 -6.140 0.747 -0.123 H2 5VD 32 5VD H3 H3 H 0 1 N N N -14.851 17.179 -32.494 6.319 -2.207 -0.078 H3 5VD 33 5VD H4 H4 H 0 1 N N N -19.897 14.092 -28.397 -0.884 -1.904 -0.594 H4 5VD 34 5VD H5 H5 H 0 1 N N N -19.677 11.720 -23.008 -4.622 2.618 -0.445 H5 5VD 35 5VD H6 H6 H 0 1 N N N -19.759 10.875 -24.590 -3.695 1.816 -1.739 H6 5VD 36 5VD H7 H7 H 0 1 N N N -17.459 11.427 -24.326 -2.681 2.691 0.997 H7 5VD 37 5VD H8 H8 H 0 1 N N N -21.126 13.763 -26.397 -3.279 -0.634 -1.613 H8 5VD 38 5VD H9 H9 H 0 1 N N N -12.950 15.087 -28.071 5.056 2.336 1.383 H9 5VD 39 5VD H10 H10 H 0 1 N N N -18.034 15.973 -31.549 3.790 -3.743 0.402 H10 5VD 40 5VD H11 H11 H 0 1 N N N -22.016 12.442 -23.003 -4.655 1.474 1.839 H11 5VD 41 5VD H12 H12 H 0 1 N N N -22.734 13.180 -24.475 -4.378 -0.282 1.933 H12 5VD 42 5VD H13 H13 H 0 1 N N N -22.243 11.452 -24.485 -2.997 0.830 1.778 H13 5VD 43 5VD H14 H14 H 0 1 N N N -24.183 11.477 -28.255 -4.550 -3.701 1.494 H14 5VD 44 5VD H15 H15 H 0 1 N N N -22.648 10.748 -28.835 -4.848 -4.626 0.003 H15 5VD 45 5VD H16 H16 H 0 1 N N N -23.341 10.245 -27.256 -3.183 -4.393 0.589 H16 5VD 46 5VD H17 H17 H 0 1 N N N -17.839 13.004 -22.604 -2.766 4.305 -0.794 H17 5VD 47 5VD H18 H18 H 0 1 N N N -14.854 13.450 -25.764 0.169 3.385 1.168 H18 5VD 48 # 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 5VD O19 C4 SING N N 1 5VD C3 C4 DOUB Y N 2 5VD C3 C2 SING Y N 3 5VD C4 CE2 SING Y N 4 5VD C2 C1 DOUB Y N 5 5VD O17 CZ DOUB N N 6 5VD CE2 CZ SING N N 7 5VD CE2 CD2 DOUB Y N 8 5VD C1 CD2 SING Y N 9 5VD C1 O18 SING N N 10 5VD CZ CE1 SING N N 11 5VD CD2 CG SING N N 12 5VD CE1 C5 SING Y N 13 5VD CE1 CD1 DOUB Y N 14 5VD C22 O21 SING N N 15 5VD CG CD1 SING N N 16 5VD CG O16 DOUB N N 17 5VD C5 C6 DOUB Y N 18 5VD CD1 C8 SING Y N 19 5VD O21 C14 SING N N 20 5VD O20 C14 DOUB N N 21 5VD C14 C12 SING N N 22 5VD C6 C12 SING N N 23 5VD C6 C7 SING Y N 24 5VD C12 C11 SING N N 25 5VD C8 C7 DOUB Y N 26 5VD C8 O2 SING N N 27 5VD C7 C9 SING N N 28 5VD C11 C13 SING N N 29 5VD C11 C10 SING N N 30 5VD C11 O14 SING N N 31 5VD C9 C10 SING N N 32 5VD C9 O1 SING N N 33 5VD C2 H1 SING N N 34 5VD O14 H2 SING N N 35 5VD C3 H3 SING N N 36 5VD C5 H4 SING N N 37 5VD C10 H5 SING N N 38 5VD C10 H6 SING N N 39 5VD C9 H7 SING N N 40 5VD C12 H8 SING N N 41 5VD O18 H9 SING N N 42 5VD O19 H10 SING N N 43 5VD C13 H11 SING N N 44 5VD C13 H12 SING N N 45 5VD C13 H13 SING N N 46 5VD C22 H14 SING N N 47 5VD C22 H15 SING N N 48 5VD C22 H16 SING N N 49 5VD O1 H17 SING N N 50 5VD O2 H18 SING N N 51 # 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 5VD InChI InChI 1.03 "InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21+/m0/s1" 5VD InChIKey InChI 1.03 ZBSRQGXAWDQXFX-SBOBAANCSA-N 5VD SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O" 5VD SMILES CACTVS 3.385 "COC(=O)[CH]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[CH](O)C[C]1(C)O" 5VD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O)O)O)[C@H]1C(=O)OC)O)O" 5VD SMILES "OpenEye OEToolkits" 2.0.4 "CC1(CC(c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O)O)O)C1C(=O)OC)O)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 5VD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5VD "Create component" 2015-12-09 PDBJ 5VD "Initial release" 2016-12-21 RCSB #