data_8SK # _chem_comp.id 8SK _chem_comp.name "benzo[a]pyren-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H12 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-02 _chem_comp.pdbx_modified_date 2017-06-23 _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 268.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8SK _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 5NBW _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 8SK CAM C1 C 0 1 Y N N 13.150 -32.084 4.488 0.752 2.526 0.006 CAM 8SK 1 8SK CAN C2 C 0 1 Y N N 13.052 -33.306 3.815 2.044 2.128 0.010 CAN 8SK 2 8SK CAF C3 C 0 1 Y N N 12.418 -34.404 4.433 2.397 0.713 0.009 CAF 8SK 3 8SK CAC C4 C 0 1 Y N N 11.891 -34.259 5.736 1.383 -0.270 0.005 CAC 8SK 4 8SK CAB C5 C 0 1 Y N N 12.003 -33.028 6.436 0.030 0.113 0.002 CAB 8SK 5 8SK CAE C6 C 0 1 Y N N 12.642 -31.945 5.799 -0.323 1.533 0.002 CAE 8SK 6 8SK CAJ C7 C 0 1 Y N N 12.766 -30.723 6.467 -1.656 1.910 0.004 CAJ 8SK 7 8SK CAI C8 C 0 1 Y N N 12.264 -30.558 7.762 -2.676 0.946 0.001 CAI 8SK 8 8SK CAS C9 C 0 1 Y N N 12.403 -29.303 8.385 -4.028 1.346 0.003 CAS 8SK 9 8SK CAU C10 C 0 1 Y N N 11.927 -29.115 9.688 -5.012 0.407 -0.000 CAU 8SK 10 8SK CAT C11 C 0 1 Y N N 11.301 -30.186 10.351 -4.707 -0.951 -0.006 CAT 8SK 11 8SK CAR C12 C 0 1 Y N N 11.132 -31.433 9.737 -3.412 -1.376 -0.009 CAR 8SK 12 8SK CAH C13 C 0 1 Y N N 11.622 -31.644 8.426 -2.371 -0.439 -0.005 CAH 8SK 13 8SK CAD C14 C 0 1 Y N N 11.486 -32.890 7.764 -0.975 -0.871 -0.003 CAD 8SK 14 8SK CAK C15 C 0 1 Y N N 10.848 -34.000 8.371 -0.619 -2.232 -0.005 CAK 8SK 15 8SK CAO C16 C 0 1 Y N N 10.733 -35.217 7.679 0.685 -2.609 -0.003 CAO 8SK 16 8SK CAG C17 C 0 1 Y N N 11.259 -35.351 6.359 1.716 -1.644 0.004 CAG 8SK 17 8SK CAP C18 C 0 1 Y N N 11.160 -36.566 5.657 3.067 -2.016 0.007 CAP 8SK 18 8SK CAQ C19 C 0 1 Y N N 11.676 -36.722 4.370 4.050 -1.052 0.012 CAQ 8SK 19 8SK CAL C20 C 0 1 Y N N 12.301 -35.642 3.756 3.737 0.301 0.013 CAL 8SK 20 8SK OAA O1 O 0 1 N N N 12.796 -35.801 2.505 4.731 1.227 0.017 OAA 8SK 21 8SK H1 H1 H 0 1 N N N 13.617 -31.240 4.002 0.512 3.579 0.011 H1 8SK 22 8SK H2 H2 H 0 1 N N N 13.462 -33.409 2.821 2.828 2.871 0.012 H2 8SK 23 8SK H3 H3 H 0 1 N N N 13.256 -29.895 5.976 -1.914 2.959 0.008 H3 8SK 24 8SK H4 H4 H 0 1 N N N 12.876 -28.487 7.859 -4.281 2.396 0.008 H4 8SK 25 8SK H5 H5 H 0 1 N N N 12.039 -28.159 10.178 -6.046 0.720 0.002 H5 8SK 26 8SK H6 H6 H 0 1 N N N 10.942 -30.043 11.359 -5.506 -1.678 -0.009 H6 8SK 27 8SK H7 H7 H 0 1 N N N 10.629 -32.232 10.262 -3.188 -2.433 -0.013 H7 8SK 28 8SK H8 H8 H 0 1 N N N 10.448 -33.910 9.370 -1.392 -2.986 -0.009 H8 8SK 29 8SK H9 H9 H 0 1 N N N 10.243 -36.057 8.149 0.937 -3.659 -0.004 H9 8SK 30 8SK H10 H10 H 0 1 N N N 10.669 -37.404 6.129 3.338 -3.062 0.007 H10 8SK 31 8SK H11 H11 H 0 1 N N N 11.591 -37.669 3.858 5.087 -1.355 0.015 H11 8SK 32 8SK H12 H12 H 0 1 N N N 13.191 -34.987 2.215 5.022 1.496 -0.865 H12 8SK 33 # 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 8SK OAA CAL SING N N 1 8SK CAL CAQ DOUB Y N 2 8SK CAL CAF SING Y N 3 8SK CAN CAF DOUB Y N 4 8SK CAN CAM SING Y N 5 8SK CAQ CAP SING Y N 6 8SK CAF CAC SING Y N 7 8SK CAM CAE DOUB Y N 8 8SK CAP CAG DOUB Y N 9 8SK CAC CAG SING Y N 10 8SK CAC CAB DOUB Y N 11 8SK CAE CAB SING Y N 12 8SK CAE CAJ SING Y N 13 8SK CAG CAO SING Y N 14 8SK CAB CAD SING Y N 15 8SK CAJ CAI DOUB Y N 16 8SK CAO CAK DOUB Y N 17 8SK CAI CAS SING Y N 18 8SK CAI CAH SING Y N 19 8SK CAD CAK SING Y N 20 8SK CAD CAH DOUB Y N 21 8SK CAS CAU DOUB Y N 22 8SK CAH CAR SING Y N 23 8SK CAU CAT SING Y N 24 8SK CAR CAT DOUB Y N 25 8SK CAM H1 SING N N 26 8SK CAN H2 SING N N 27 8SK CAJ H3 SING N N 28 8SK CAS H4 SING N N 29 8SK CAU H5 SING N N 30 8SK CAT H6 SING N N 31 8SK CAR H7 SING N N 32 8SK CAK H8 SING N N 33 8SK CAO H9 SING N N 34 8SK CAP H10 SING N N 35 8SK CAQ H11 SING N N 36 8SK OAA H12 SING N N 37 # 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 8SK InChI InChI 1.03 "InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H" 8SK InChIKey InChI 1.03 SPUUWWRWIAEPDB-UHFFFAOYSA-N 8SK SMILES_CANONICAL CACTVS 3.385 Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35 8SK SMILES CACTVS 3.385 Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35 8SK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc3ccc4c(ccc5c4c3c2cc5)O" 8SK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc3ccc4c(ccc5c4c3c2cc5)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 8SK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "benzo[a]pyren-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8SK "Create component" 2017-03-02 EBI 8SK "Initial release" 2017-06-28 RCSB #