data_BZR # _chem_comp.id BZR _chem_comp.name "1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-11-20 _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 280.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZR _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 1MXJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BZR C4C C4C C 0 1 N N N -5.823 1.046 16.513 1.324 1.604 -0.296 C4C BZR 1 BZR C9C C9C C 0 1 N N R -6.091 1.091 17.997 2.787 1.776 0.109 C9C BZR 2 BZR O3 O3 O 0 1 N N N -7.248 1.886 18.268 2.911 1.660 1.528 O3 BZR 3 BZR C8B C8B C 0 1 N N R -6.275 -0.325 18.554 3.605 0.674 -0.575 C8B BZR 4 BZR O2 O2 O 0 1 N N N -6.771 -0.258 19.895 5.000 0.921 -0.389 O2 BZR 5 BZR C3B C3B C 0 1 N N R -7.229 -1.154 17.685 3.230 -0.663 0.061 C3B BZR 6 BZR O1 O1 O 0 1 N N N -6.503 -2.130 16.933 3.829 -1.723 -0.688 O1 BZR 7 BZR C3A C3A C 0 1 Y N N -7.967 -0.239 16.721 1.733 -0.850 0.074 C3A BZR 8 BZR C2A C2A C 0 1 Y N N -9.329 -0.452 16.379 1.259 -2.158 0.263 C2A BZR 9 BZR C4A C4A C 0 1 Y N N -7.272 0.839 16.154 0.873 0.184 -0.078 C4A BZR 10 BZR C1A C1A C 0 1 Y N N -9.971 0.423 15.480 -0.060 -2.458 0.308 C1A BZR 11 BZR C5A C5A C 0 1 Y N N -7.196 2.782 14.710 -1.428 0.994 -0.182 C5A BZR 12 BZR C4B C4B C 0 1 Y N N -7.911 1.709 15.261 -0.524 -0.057 -0.035 C4B BZR 13 BZR C6A C6A C 0 1 Y N N -7.101 4.730 13.272 -3.740 1.773 -0.285 C6A BZR 14 BZR C7A C7A C 0 1 Y N N -7.725 5.620 12.374 -5.066 1.485 -0.240 C7A BZR 15 BZR C8A C8A C 0 1 Y N N -9.079 5.432 12.022 -5.528 0.182 -0.052 C8A BZR 16 BZR C5B C5B C 0 1 Y N N -7.826 3.659 13.816 -2.796 0.734 -0.139 C5B BZR 17 BZR C9B C9B C 0 1 Y N N -9.178 3.467 13.469 -3.282 -0.636 0.058 C9B BZR 18 BZR C11 C11 C 0 1 Y N N -9.261 1.507 14.922 -1.009 -1.424 0.163 C11 BZR 19 BZR C9A C9A C 0 1 Y N N -9.806 4.354 12.571 -4.675 -0.864 0.095 C9A BZR 20 BZR C10 C10 C 0 1 Y N N -9.899 2.387 14.023 -2.377 -1.686 0.206 C10 BZR 21 BZR H4C1 1H4C H 0 0 N N N -5.089 0.316 16.142 0.706 2.273 0.302 H4C1 BZR 22 BZR H4C2 2H4C H 0 0 N N N -5.365 1.954 16.095 1.212 1.858 -1.350 H4C2 BZR 23 BZR H9C H9C H 0 1 N N N -5.224 1.550 18.494 3.145 2.754 -0.213 H9C BZR 24 BZR H3 H3 H 0 1 N N N -7.300 2.062 19.200 2.373 2.364 1.914 H3 BZR 25 BZR H8B H8B H 0 1 N N N -5.294 -0.822 18.546 3.375 0.652 -1.640 H8B BZR 26 BZR HO2 HO2 H 0 1 N N N -6.041 -0.243 20.503 5.473 0.195 -0.818 HO2 BZR 27 BZR H3B H3B H 0 1 N N N -7.945 -1.665 18.345 3.604 -0.691 1.084 H3B BZR 28 BZR H1 H1 H 0 1 N N N -6.342 -1.800 16.057 3.588 -2.548 -0.246 H1 BZR 29 BZR H2A H2A H 0 1 N N N -9.871 -1.282 16.807 1.976 -2.958 0.376 H2A BZR 30 BZR H1A H1A H 0 1 N N N -11.007 0.264 15.218 -0.383 -3.478 0.453 H1A BZR 31 BZR H5A H5A H 0 1 N N N -6.160 2.933 14.974 -1.071 2.003 -0.328 H5A BZR 32 BZR H6A H6A H 0 1 N N N -6.065 4.873 13.541 -3.410 2.791 -0.431 H6A BZR 33 BZR H7A H7A H 0 1 N N N -7.167 6.445 11.956 -5.782 2.286 -0.352 H7A BZR 34 BZR H8A H8A H 0 1 N N N -9.558 6.112 11.333 -6.592 0.000 -0.023 H8A BZR 35 BZR H9A H9A H 0 1 N N N -10.842 4.209 12.303 -5.059 -1.863 0.239 H9A BZR 36 BZR H10 H10 H 0 1 N N N -10.935 2.235 13.759 -2.734 -2.695 0.352 H10 BZR 37 # 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 BZR C4C C9C SING N N 1 BZR C4C C4A SING N N 2 BZR C4C H4C1 SING N N 3 BZR C4C H4C2 SING N N 4 BZR C9C O3 SING N N 5 BZR C9C C8B SING N N 6 BZR C9C H9C SING N N 7 BZR O3 H3 SING N N 8 BZR C8B O2 SING N N 9 BZR C8B C3B SING N N 10 BZR C8B H8B SING N N 11 BZR O2 HO2 SING N N 12 BZR C3B O1 SING N N 13 BZR C3B C3A SING N N 14 BZR C3B H3B SING N N 15 BZR O1 H1 SING N N 16 BZR C3A C2A DOUB Y N 17 BZR C3A C4A SING Y N 18 BZR C2A C1A SING Y N 19 BZR C2A H2A SING N N 20 BZR C4A C4B DOUB Y N 21 BZR C1A C11 DOUB Y N 22 BZR C1A H1A SING N N 23 BZR C5A C4B SING Y N 24 BZR C5A C5B DOUB Y N 25 BZR C5A H5A SING N N 26 BZR C4B C11 SING Y N 27 BZR C6A C7A DOUB Y N 28 BZR C6A C5B SING Y N 29 BZR C6A H6A SING N N 30 BZR C7A C8A SING Y N 31 BZR C7A H7A SING N N 32 BZR C8A C9A DOUB Y N 33 BZR C8A H8A SING N N 34 BZR C5B C9B SING Y N 35 BZR C9B C9A SING Y N 36 BZR C9B C10 DOUB Y N 37 BZR C11 C10 SING Y N 38 BZR C9A H9A SING N N 39 BZR C10 H10 SING N N 40 # 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 BZR SMILES ACDLabs 10.04 "OC4c2c(c1cc3c(cc1cc2)cccc3)CC(O)C4O" BZR SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1Cc2c(ccc3cc4ccccc4cc23)[C@@H](O)[C@@H]1O" BZR SMILES CACTVS 3.341 "O[CH]1Cc2c(ccc3cc4ccccc4cc23)[CH](O)[CH]1O" BZR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc3c(ccc4c3C[C@H]([C@H]([C@@H]4O)O)O)cc2c1" BZR SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2cc3c(ccc4c3CC(C(C4O)O)O)cc2c1" BZR InChI InChI 1.03 "InChI=1S/C18H16O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-8,16-21H,9H2/t16-,17-,18-/m1/s1" BZR InChIKey InChI 1.03 XKOJNRIIGYARBJ-KZNAEPCWSA-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 BZR "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R,4R)-1,2,3,4-tetrahydrotetraphene-2,3,4-triol" BZR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BZR "Create component" 2000-11-20 EBI BZR "Modify descriptor" 2011-06-04 RCSB #