data_BC # _chem_comp.id BC _chem_comp.name "BENZO[G]CHRYSENE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-17 _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 330.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 BC C1 C1 C 0 1 Y N N 23.553 0.723 1.136 -1.577 -6.544 3.461 C1 BC 1 BC C2 C2 C 0 1 Y N N 22.940 -0.398 1.676 -2.030 -6.333 4.764 C2 BC 2 BC C3 C3 C 0 1 Y N N 21.849 -0.234 2.504 -2.012 -5.063 5.281 C3 BC 3 BC C4 C4 C 0 1 Y N N 21.410 1.046 2.823 -1.587 -4.019 4.468 C4 BC 4 BC C4A C4A C 0 1 Y N N 22.047 2.206 2.290 -1.139 -4.200 3.126 C4A BC 5 BC C4B C4B C 0 1 Y N N 21.611 3.501 2.638 -0.802 -3.085 2.300 C4B BC 6 BC C5 C5 C 0 1 Y N N 20.491 3.688 3.474 -0.852 -1.737 2.767 C5 BC 7 BC C6 C6 C 0 1 Y N N 20.022 4.941 3.776 -0.570 -0.636 1.963 C6 BC 8 BC C7 C7 C 0 1 Y N N 20.667 6.058 3.338 -0.225 -0.840 0.649 C7 BC 9 BC C8 C8 C 0 1 Y N N 21.805 5.939 2.558 -0.158 -2.144 0.161 C8 BC 10 BC C8A C8A C 0 1 Y N N 22.290 4.661 2.149 -0.433 -3.302 0.950 C8A BC 11 BC C8B C8B C 0 1 Y N N 23.371 4.514 1.242 -0.322 -4.642 0.440 C8B BC 12 BC C9 C9 C 0 1 Y N N 24.065 5.659 0.789 0.010 -4.857 -0.919 C9 BC 13 BC C10 C10 C 0 1 Y N N 25.417 4.349 -0.698 0.222 -6.112 -1.469 C10 BC 14 BC CAA C10A C 0 1 Y N N ? ? ? 0.168 -7.241 -0.671 CAA BC 15 BC C11 C11 C 0 1 N N S 26.482 4.387 -1.770 0.541 -8.560 -1.316 C11 BC 16 BC O11 O11 O 0 1 N N N 26.116 5.231 -2.868 -0.290 -8.774 -2.461 O11 BC 17 BC C12 C12 C 0 1 N N S 26.807 3.017 -2.200 0.406 -9.773 -0.402 C12 BC 18 BC O12 O12 O 0 1 N N N 27.548 2.262 -1.239 1.199 -10.834 -0.932 O12 BC 19 BC C13 C13 C 0 1 N N S 25.549 2.388 -2.618 0.869 -9.439 1.005 C13 BC 20 BC O13 O13 O 0 1 N N N 25.828 1.280 -3.465 2.226 -9.001 1.015 O13 BC 21 BC C14 C14 C 0 1 N N N 24.741 3.161 -0.312 -0.022 -8.335 1.573 C14 BC 22 BC CEA C14A C 0 1 Y N N ? ? ? -0.152 -7.087 0.701 CEA BC 23 BC CEB C14B C 0 1 Y N N ? ? ? -0.523 -5.783 1.274 CEB BC 24 BC CEC C14C C 0 1 Y N N ? ? ? -1.058 -5.527 2.609 CEC BC 25 BC H1 H1 H 0 1 N N N 24.467 1.255 0.919 -1.698 -7.562 3.118 H1 BC 26 BC H2 H2 H 0 1 N N N 23.312 -1.387 1.451 -2.402 -7.164 5.354 H2 BC 27 BC H3 H3 H 0 1 N N N 21.337 -1.097 2.903 -2.354 -4.869 6.292 H3 BC 28 BC H4 H4 H 0 1 N N N 20.568 1.165 3.489 -1.639 -3.035 4.925 H4 BC 29 BC H5 H5 H 0 1 N N N 19.991 2.824 3.886 -1.120 -1.499 3.792 H5 BC 30 BC H6 H6 H 0 1 N N N 19.126 5.044 4.371 -0.625 0.369 2.371 H6 BC 31 BC H7 H7 H 0 1 N N N 20.291 7.036 3.599 0.000 0.000 -0.000 H7 BC 32 BC H8 H8 H 0 1 N N N 22.335 6.830 2.254 0.140 -2.221 -0.881 H8 BC 33 BC H9 H9 H 0 1 N N N 24.009 6.712 1.021 0.120 -4.036 -1.621 H9 BC 34 BC H10 H10 H 0 1 N N N 26.389 4.112 -1.104 0.482 -6.186 -2.523 H10 BC 35 BC H11 H11 H 0 1 N N N 27.225 4.755 -1.047 1.573 -8.488 -1.684 H11 BC 36 BC HO11 HO11 H 0 0 N N N 25.185 5.418 -2.828 0.301 -9.056 -3.174 HO11 BC 37 BC H12 H12 H 0 1 N N N 27.506 3.050 -3.049 -0.631 -10.133 -0.385 H12 BC 38 BC HO12 HO12 H 0 0 N N N 28.422 2.094 -1.573 1.434 -11.402 -0.182 HO12 BC 39 BC H13 H13 H 0 1 N N N 24.690 2.445 -3.303 0.826 -10.329 1.642 H13 BC 40 BC HO13 HO13 H 0 0 N N N 26.759 1.252 -3.654 2.684 -9.505 0.325 HO13 BC 41 BC H141 1H14 H 0 0 N N N 25.007 4.213 -0.132 0.406 -8.049 2.540 H141 BC 42 BC H142 2H14 H 0 0 N N N 25.215 2.564 0.481 -1.021 -8.764 1.700 H142 BC 43 # 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 BC C1 C2 DOUB Y N 1 BC C1 CEC SING Y N 2 BC C1 H1 SING N N 3 BC C2 C3 SING Y N 4 BC C2 H2 SING N N 5 BC C3 C4 DOUB Y N 6 BC C3 H3 SING N N 7 BC C4 C4A SING Y N 8 BC C4 H4 SING N N 9 BC C4A C4B DOUB Y N 10 BC C4A CEC SING Y N 11 BC C4B C5 SING Y N 12 BC C4B C8A SING Y N 13 BC C5 C6 DOUB Y N 14 BC C5 H5 SING N N 15 BC C6 C7 SING Y N 16 BC C6 H6 SING N N 17 BC C7 C8 DOUB Y N 18 BC C7 H7 SING N N 19 BC C8 C8A SING Y N 20 BC C8 H8 SING N N 21 BC C8A C8B DOUB Y N 22 BC C8B C9 SING Y N 23 BC C8B CEB SING Y N 24 BC C9 C10 DOUB Y N 25 BC C9 H9 SING N N 26 BC C10 CAA SING Y N 27 BC C10 H10 SING N N 28 BC CAA C11 SING N N 29 BC CAA CEA DOUB Y N 30 BC C11 O11 SING N N 31 BC C11 C12 SING N N 32 BC C11 H11 SING N N 33 BC O11 HO11 SING N N 34 BC C12 O12 SING N N 35 BC C12 C13 SING N N 36 BC C12 H12 SING N N 37 BC O12 HO12 SING N N 38 BC C13 O13 SING N N 39 BC C13 C14 SING N N 40 BC C13 H13 SING N N 41 BC O13 HO13 SING N N 42 BC C14 CEA SING N N 43 BC C14 H141 SING N N 44 BC C14 H142 SING N N 45 BC CEA CEB SING Y N 46 BC CEB CEC DOUB Y N 47 # 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 BC SMILES ACDLabs 10.04 "OC5c1c(c3c(cc1)c2ccccc2c4ccccc34)CC(O)C5O" BC SMILES_CANONICAL CACTVS 3.341 "O[C@H]1Cc2c(ccc3c4ccccc4c5ccccc5c23)[C@H](O)[C@H]1O" BC SMILES CACTVS 3.341 "O[CH]1Cc2c(ccc3c4ccccc4c5ccccc5c23)[CH](O)[CH]1O" BC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c3ccccc3c4c2ccc5c4C[C@@H]([C@@H]([C@H]5O)O)O" BC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c3ccccc3c4c2ccc5c4CC(C(C5O)O)O" BC InChI InChI 1.03 "InChI=1S/C22H18O3/c23-19-11-18-17(21(24)22(19)25)10-9-16-14-7-2-1-5-12(14)13-6-3-4-8-15(13)20(16)18/h1-10,19,21-25H,11H2/t19-,21-,22-/m0/s1" BC InChIKey InChI 1.03 GSKJTEFMUWIEJJ-BVSLBCMMSA-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 BC "SYSTEMATIC NAME" ACDLabs 10.04 "(11S,12S,13S)-11,12,13,14-tetrahydrobenzo[g]chrysene-11,12,13-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 BC "Create component" 1999-08-17 RCSB BC "Modify descriptor" 2011-06-04 RCSB #