data_DXB # _chem_comp.id DXB _chem_comp.name "1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 388.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DXB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BP8 _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 DXB C1 C1 C 0 1 N N N -7.336 -3.011 14.740 -1.404 0.043 -0.089 C1 DXB 1 DXB O1 O1 O 0 1 N N N -6.239 -2.538 14.856 -2.578 -0.225 -0.234 O1 DXB 2 DXB C9A C9A C 0 1 Y N N -7.705 -3.669 13.493 -0.485 0.074 -1.235 C9A DXB 3 DXB C2 C2 C 0 1 N N N -8.421 -2.880 15.841 -0.836 0.358 1.277 C2 DXB 4 DXB C3 C3 C 0 1 N N R -9.761 -2.714 15.098 0.510 -0.367 1.394 C3 DXB 5 DXB C4 C4 C 0 1 N N N -10.099 -3.995 14.309 1.483 0.200 0.366 C4 DXB 6 DXB C4A C4A C 0 1 Y N N -9.031 -4.135 13.260 0.906 0.140 -1.023 C4A DXB 7 DXB C10 C10 C 0 1 Y N N -9.374 -4.713 12.023 1.758 0.157 -2.082 C10 DXB 8 DXB C5A C5A C 0 1 Y N N -8.374 -4.837 11.060 1.267 0.118 -3.401 C5A DXB 9 DXB C5 C5 C 0 1 Y N N -8.716 -5.290 9.805 2.143 0.136 -4.497 C5 DXB 10 DXB C6 C6 C 0 1 Y N N -7.787 -5.319 8.789 1.647 0.103 -5.767 C6 DXB 11 DXB C7 C7 C 0 1 Y N N -6.483 -4.977 9.027 0.278 0.050 -6.002 C7 DXB 12 DXB CC7 CC7 C 0 1 N N N -5.454 -5.084 7.980 -0.234 0.017 -7.419 CC7 DXB 13 DXB C8 C8 C 0 1 Y N N -6.115 -4.526 10.256 -0.614 0.028 -4.952 C8 DXB 14 DXB O8 O8 O 0 1 N N N -4.791 -4.253 10.447 -1.950 -0.023 -5.191 O8 DXB 15 DXB C8A C8A C 0 1 Y N N -7.066 -4.413 11.291 -0.129 0.060 -3.630 C8A DXB 16 DXB C9 C9 C 0 1 Y N N -6.748 -3.809 12.488 -1.007 0.036 -2.531 C9 DXB 17 DXB O9 O9 O 0 1 N N N -5.529 -3.196 12.504 -2.345 -0.023 -2.727 O9 DXB 18 DXB CME CME C 0 1 N N N -10.593 -3.056 18.169 3.261 0.298 3.329 CME DXB 19 DXB C1S C1S C 0 1 N N S -10.916 -2.210 15.959 1.078 -0.167 2.801 C1S DXB 20 DXB O1S O1S O 0 1 N N N -11.309 -3.136 16.958 2.387 -0.735 2.871 O1S DXB 21 DXB C2S C2S C 0 1 N N N -12.126 -1.870 15.067 0.182 -0.843 3.806 C2S DXB 22 DXB O2S O2S O 0 1 N N N -11.995 -1.692 13.888 0.378 -1.995 4.110 O2S DXB 23 DXB C3S C3S C 0 1 N N S -13.467 -1.809 15.722 -0.958 -0.083 4.431 C3S DXB 24 DXB O3S O3S O 0 1 N N N -14.187 -0.610 15.454 -2.017 -0.988 4.749 O3S DXB 25 DXB C4S C4S C 0 1 N N S -14.277 -3.053 15.304 -0.473 0.604 5.709 C4S DXB 26 DXB O4S O4S O 0 1 N N N -14.346 -3.158 13.895 0.584 1.509 5.390 O4S DXB 27 DXB C5S C5S C 0 1 N N N -13.646 -4.360 15.811 -1.632 1.376 6.343 C5S DXB 28 DXB H21 1H2 H 0 1 N N N -8.418 -3.722 16.571 -1.516 0.004 2.052 H21 DXB 29 DXB H22 2H2 H 0 1 N N N -8.214 -2.065 16.574 -0.687 1.433 1.378 H22 DXB 30 DXB H3 H3 H 0 1 N N N -9.615 -1.883 14.368 0.366 -1.432 1.209 H3 DXB 31 DXB H4A H4A H 0 1 N N N -10.208 -4.897 14.954 1.702 1.238 0.617 H4A DXB 32 DXB H4E H4E H 0 1 N N N -11.133 -3.999 13.892 2.409 -0.374 0.394 H4E DXB 33 DXB H10 H10 H 0 1 N N N -10.399 -5.059 11.813 2.824 0.201 -1.910 H10 DXB 34 DXB H5 H5 H 0 1 N N N -9.746 -5.633 9.611 3.210 0.175 -4.335 H5 DXB 35 DXB H6 H6 H 0 1 N N N -8.091 -5.619 7.772 2.330 0.119 -6.604 H6 DXB 36 DXB HM71 HM71 H 0 0 N N N -4.391 -4.805 8.173 -0.395 1.036 -7.771 HM71 DXB 37 DXB HM72 HM72 H 0 0 N N N -5.468 -6.129 7.591 0.497 -0.476 -8.059 HM72 DXB 38 DXB HM73 HM73 H 0 0 N N N -5.804 -4.503 7.095 -1.175 -0.531 -7.452 HM73 DXB 39 DXB HO8 HO8 H 0 1 N N N -4.533 -3.937 11.305 -2.259 0.891 -5.250 HO8 DXB 40 DXB HO9 HO9 H 0 1 N N N -4.877 -3.291 11.819 -2.661 0.889 -2.779 HO9 DXB 41 DXB HM11 HM11 H 0 0 N N N -10.902 -3.784 18.954 4.260 -0.111 3.482 HM11 DXB 42 DXB HM12 HM12 H 0 0 N N N -9.498 -3.145 17.973 3.305 1.093 2.584 HM12 DXB 43 DXB HM13 HM13 H 0 0 N N N -10.636 -2.017 18.571 2.886 0.702 4.269 HM13 DXB 44 DXB HS1 HS1 H 0 1 N N N -10.550 -1.296 16.483 1.132 0.899 3.022 HS1 DXB 45 DXB HS3 HS3 H 0 1 N N N -13.303 -1.802 16.824 -1.322 0.668 3.729 HS3 DXB 46 DXB HO3 HO3 H 0 1 N N N -15.039 -0.571 15.870 -1.654 -1.635 5.370 HO3 DXB 47 DXB HS4 HS4 H 0 1 N N N -15.288 -2.918 15.754 -0.110 -0.146 6.410 HS4 DXB 48 DXB HO4 HO4 H 0 1 N N N -14.845 -3.924 13.637 0.222 2.156 4.769 HO4 DXB 49 DXB HM51 HM51 H 0 0 N N N -14.231 -5.259 15.508 -1.286 1.866 7.254 HM51 DXB 50 DXB HM52 HM52 H 0 0 N N N -12.582 -4.445 15.487 -1.995 2.128 5.642 HM52 DXB 51 DXB HM53 HM53 H 0 0 N N N -13.494 -4.331 16.915 -2.439 0.686 6.586 HM53 DXB 52 # 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 DXB C1 O1 DOUB N N 1 DXB C1 C9A SING N N 2 DXB C1 C2 SING N N 3 DXB C9A C4A DOUB Y N 4 DXB C9A C9 SING Y N 5 DXB C2 C3 SING N N 6 DXB C2 H21 SING N N 7 DXB C2 H22 SING N N 8 DXB C3 C4 SING N N 9 DXB C3 C1S SING N N 10 DXB C3 H3 SING N N 11 DXB C4 C4A SING N N 12 DXB C4 H4A SING N N 13 DXB C4 H4E SING N N 14 DXB C4A C10 SING Y N 15 DXB C10 C5A DOUB Y N 16 DXB C10 H10 SING N N 17 DXB C5A C5 SING Y N 18 DXB C5A C8A SING Y N 19 DXB C5 C6 DOUB Y N 20 DXB C5 H5 SING N N 21 DXB C6 C7 SING Y N 22 DXB C6 H6 SING N N 23 DXB C7 CC7 SING N N 24 DXB C7 C8 DOUB Y N 25 DXB CC7 HM71 SING N N 26 DXB CC7 HM72 SING N N 27 DXB CC7 HM73 SING N N 28 DXB C8 O8 SING N N 29 DXB C8 C8A SING Y N 30 DXB O8 HO8 SING N N 31 DXB C8A C9 DOUB Y N 32 DXB C9 O9 SING N N 33 DXB O9 HO9 SING N N 34 DXB CME O1S SING N N 35 DXB CME HM11 SING N N 36 DXB CME HM12 SING N N 37 DXB CME HM13 SING N N 38 DXB C1S O1S SING N N 39 DXB C1S C2S SING N N 40 DXB C1S HS1 SING N N 41 DXB C2S O2S DOUB N N 42 DXB C2S C3S SING N N 43 DXB C3S O3S SING N N 44 DXB C3S C4S SING N N 45 DXB C3S HS3 SING N N 46 DXB O3S HO3 SING N N 47 DXB C4S O4S SING N N 48 DXB C4S C5S SING N N 49 DXB C4S HS4 SING N N 50 DXB O4S HO4 SING N N 51 DXB C5S HM51 SING N N 52 DXB C5S HM52 SING N N 53 DXB C5S HM53 SING N N 54 # 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 DXB SMILES ACDLabs 10.04 "O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3" DXB SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O" DXB SMILES CACTVS 3.341 "CO[CH]([CH]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O" DXB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@H](C)O)O)OC" DXB SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC" DXB InChI InChI 1.03 "InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13+,18-,21-/m0/s1" DXB InChIKey InChI 1.03 XBKVKSRQTHGEJA-LAHPPJGFSA-N # 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 DXB "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-5-deoxy-1-C-[(2R)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-L-ribulose" DXB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-[(1S,3S,4S)-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DXB "Create component" 1999-07-08 RCSB DXB "Modify descriptor" 2011-06-04 RCSB #