data_BPJ # _chem_comp.id BPJ _chem_comp.name "(1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-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 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-01-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 BPJ _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 1HX4 _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 BPJ C1 C1 C 0 1 N N N 1.915 -0.831 6.876 -1.424 0.056 -0.762 C1 BPJ 1 BPJ C2 C2 C 0 1 N N S 1.768 -1.512 8.265 -1.769 -0.422 -2.173 C2 BPJ 2 BPJ O2 O2 O 0 1 N N N 0.670 -2.398 8.461 -1.408 -1.795 -2.326 O2 BPJ 3 BPJ C3 C3 C 0 1 N N S 1.639 -0.411 9.346 -0.970 0.448 -3.146 C3 BPJ 4 BPJ O3 O3 O 0 1 N N N 0.642 0.574 9.042 -1.397 0.197 -4.487 O3 BPJ 5 BPJ C4 C4 C 0 1 N N S 3.021 0.306 9.418 0.500 0.077 -2.991 C4 BPJ 6 BPJ O4 O4 O 0 1 N N N 3.999 -0.504 10.078 1.296 1.048 -3.678 O4 BPJ 7 BPJ C5 C5 C 0 1 Y N N 4.726 1.436 8.069 2.315 -0.046 -1.319 C5 BPJ 8 BPJ C6 C6 C 0 1 Y N N 5.268 1.858 6.849 2.809 -0.138 -0.058 C6 BPJ 9 BPJ C7 C7 C 0 1 Y N N 5.172 1.945 4.481 2.437 -0.312 2.337 C7 BPJ 10 BPJ C8 C8 C 0 1 Y N N 4.556 1.675 3.241 1.626 -0.294 3.410 C8 BPJ 11 BPJ C9 C9 C 0 1 Y N N 2.487 1.244 1.998 -0.577 -0.039 4.409 C9 BPJ 12 BPJ C10 C10 C 0 1 Y N N 1.086 1.110 2.014 -1.905 0.244 4.292 C10 BPJ 13 BPJ C11 C11 C 0 1 Y N N 0.403 1.042 3.243 -2.449 0.533 3.048 C11 BPJ 14 BPJ C12 C12 C 0 1 Y N N 1.133 1.036 4.443 -1.673 0.515 1.921 C12 BPJ 15 BPJ C13 C13 C 0 1 Y N N 2.865 0.282 6.888 0.059 0.026 -0.506 C13 BPJ 16 BPJ C14 C14 C 0 1 Y N N 3.548 0.640 8.107 0.939 0.019 -1.550 C14 BPJ 17 BPJ C15 C15 C 0 1 Y N N 4.559 1.595 5.676 1.927 -0.135 1.030 C15 BPJ 18 BPJ C16 C16 C 0 1 Y N N 3.303 0.952 5.688 0.538 0.034 0.811 C16 BPJ 19 BPJ C17 C17 C 0 1 Y N N 2.552 1.088 4.475 -0.323 0.179 1.990 C17 BPJ 20 BPJ C18 C18 C 0 1 Y N N 3.196 1.293 3.219 0.240 -0.051 3.271 C18 BPJ 21 BPJ H11A 1H1 H 0 0 N N N 0.909 -0.495 6.584 -1.782 1.079 -0.654 H11A BPJ 22 BPJ H12A 2H1 H 0 0 N N N 0.923 -0.505 6.483 -1.924 -0.598 -0.050 H12A BPJ 23 BPJ H2 H2 H 0 1 N N N 2.713 -2.051 8.430 -2.837 -0.296 -2.353 H2 BPJ 24 BPJ HO2 2HO H 0 1 N N N 0.904 -3.250 8.076 -1.923 -2.293 -1.677 HO2 BPJ 25 BPJ H3 H3 H 0 1 N N N 1.358 -0.928 10.275 -1.115 1.502 -2.905 H3 BPJ 26 BPJ HO3 3HO H 0 1 N N N -0.241 0.239 9.248 -0.846 0.744 -5.063 HO3 BPJ 27 BPJ H4 H4 H 0 1 N N N 2.841 1.262 9.931 0.672 -0.897 -3.451 H4 BPJ 28 BPJ HO4 4HO H 0 1 N N N 3.673 -0.993 10.839 2.216 0.757 -3.606 HO4 BPJ 29 BPJ H5 H5 H 0 1 N N N 5.235 1.760 8.965 2.995 -0.023 -2.157 H5 BPJ 30 BPJ H6 H6 H 0 1 N N N 6.211 2.380 6.790 3.874 -0.211 0.107 H6 BPJ 31 BPJ H7 H7 H 0 1 N N N 6.127 2.435 4.601 3.498 -0.464 2.474 H7 BPJ 32 BPJ H8 H8 H 0 1 N N N 5.126 1.731 2.325 2.037 -0.470 4.393 H8 BPJ 33 BPJ H9 H9 H 0 1 N N N 3.000 1.298 1.049 -0.153 -0.253 5.380 H9 BPJ 34 BPJ H10 H10 H 0 1 N N N 0.538 1.048 1.085 -2.535 0.244 5.168 H10 BPJ 35 BPJ H11 H11 H 0 1 N N N -0.675 1.005 3.281 -3.498 0.776 2.966 H11 BPJ 36 BPJ H12 H12 H 0 1 N N N 0.590 1.002 5.376 -2.137 0.816 0.996 H12 BPJ 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 BPJ C1 C2 SING N N 1 BPJ C1 C13 SING N N 2 BPJ C1 H11A SING N N 3 BPJ C1 H12A SING N N 4 BPJ C2 O2 SING N N 5 BPJ C2 C3 SING N N 6 BPJ C2 H2 SING N N 7 BPJ O2 HO2 SING N N 8 BPJ C3 O3 SING N N 9 BPJ C3 C4 SING N N 10 BPJ C3 H3 SING N N 11 BPJ O3 HO3 SING N N 12 BPJ C4 O4 SING N N 13 BPJ C4 C14 SING N N 14 BPJ C4 H4 SING N N 15 BPJ O4 HO4 SING N N 16 BPJ C5 C6 DOUB Y N 17 BPJ C5 C14 SING Y N 18 BPJ C5 H5 SING N N 19 BPJ C6 C15 SING Y N 20 BPJ C6 H6 SING N N 21 BPJ C7 C8 DOUB Y N 22 BPJ C7 C15 SING Y N 23 BPJ C7 H7 SING N N 24 BPJ C8 C18 SING Y N 25 BPJ C8 H8 SING N N 26 BPJ C9 C10 DOUB Y N 27 BPJ C9 C18 SING Y N 28 BPJ C9 H9 SING N N 29 BPJ C10 C11 SING Y N 30 BPJ C10 H10 SING N N 31 BPJ C11 C12 DOUB Y N 32 BPJ C11 H11 SING N N 33 BPJ C12 C17 SING Y N 34 BPJ C12 H12 SING N N 35 BPJ C13 C14 DOUB Y N 36 BPJ C13 C16 SING Y N 37 BPJ C15 C16 DOUB Y N 38 BPJ C16 C17 SING Y N 39 BPJ C17 C18 DOUB Y 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 BPJ SMILES ACDLabs 10.04 "OC4c3c(c1c(ccc2c1cccc2)cc3)CC(O)C4O" BPJ SMILES_CANONICAL CACTVS 3.341 "O[C@H]1Cc2c(ccc3ccc4ccccc4c23)[C@H](O)[C@H]1O" BPJ SMILES CACTVS 3.341 "O[CH]1Cc2c(ccc3ccc4ccccc4c23)[CH](O)[CH]1O" BPJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccc3c2c4c(cc3)[C@@H]([C@H]([C@H](C4)O)O)O" BPJ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccc3c2c4c(cc3)C(C(C(C4)O)O)O" BPJ InChI InChI 1.03 "InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m0/s1" BPJ InChIKey InChI 1.03 WCUHTHVUZQCBTI-SZMVWBNQSA-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 BPJ "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3S,4S)-1,2,3,4-tetrahydrobenzo[c]phenanthrene-2,3,4-triol" BPJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9S,10S,11S)-9,10,11,12-tetrahydrobenzo[c]phenanthrene-9,10,11-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 BPJ "Create component" 2001-01-25 RCSB BPJ "Modify descriptor" 2011-06-04 RCSB BPJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BPJ _pdbx_chem_comp_synonyms.name 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##