data_FBR # _chem_comp.id FBR _chem_comp.name "(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 Br O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-06 _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 335.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FBR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _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 FBR C1 C1 C 0 1 N N R 22.921 9.037 115.333 4.938 -1.685 -2.340 C1 FBR 1 FBR C2 C2 C 0 1 N N N 22.445 8.085 116.450 5.596 -2.330 -3.565 C2 FBR 2 FBR C3 C3 C 0 1 N N N 20.907 8.195 116.503 6.594 -3.400 -3.153 C3 FBR 3 FBR C4 C4 C 0 1 N N N 20.347 7.794 115.154 6.019 -4.386 -2.154 C4 FBR 4 FBR O5 O5 O 0 1 N N N 19.241 7.318 115.104 6.587 -5.465 -1.974 O5 FBR 5 FBR C6 C6 C 0 1 N N N 21.143 8.022 113.926 4.785 -4.025 -1.371 C6 FBR 6 FBR BR7 BR7 BR 0 0 N N N 20.409 7.196 112.522 4.002 -5.431 -0.418 BR7 FBR 7 FBR C8 C8 C 0 1 N N N 22.349 8.625 113.999 4.319 -2.765 -1.449 C8 FBR 8 FBR C9 C9 C 0 1 Y N N 23.407 8.737 112.972 3.099 -2.160 -0.883 C9 FBR 9 FBR C10 C10 C 0 1 Y N N 23.358 8.678 111.575 2.319 -2.495 0.216 C10 FBR 10 FBR C11 C11 C 0 1 Y N N 24.547 8.853 110.857 1.201 -1.712 0.525 C11 FBR 11 FBR C12 C12 C 0 1 Y N N 25.774 9.026 111.525 0.872 -0.596 -0.253 C12 FBR 12 FBR O13 O13 O 0 1 N N N 26.927 9.109 110.839 -0.221 0.151 0.063 O13 FBR 13 FBR C14 C14 C 0 1 Y N N 25.812 9.060 112.924 1.665 -0.242 -1.342 C14 FBR 14 FBR C15 C15 C 0 1 Y N N 24.615 8.951 113.635 2.777 -1.020 -1.633 C15 FBR 15 FBR C16 C16 C 0 1 N N N 24.446 9.022 115.134 3.744 -0.791 -2.756 C16 FBR 16 FBR C17 C17 C 0 1 N N N 22.413 10.482 115.521 5.959 -0.852 -1.534 C17 FBR 17 FBR C18 C18 C 0 1 N N N 23.137 11.290 116.604 6.553 0.249 -2.397 C18 FBR 18 FBR C19 C19 C 0 1 N N N 22.229 12.296 117.319 7.543 1.087 -1.588 C19 FBR 19 FBR C20 C20 C 0 1 N N N 23.016 12.819 118.540 8.126 2.217 -2.420 C20 FBR 20 FBR H21 1H2 H 0 1 N N N 22.748 7.051 116.227 6.095 -1.571 -4.179 H21 FBR 21 FBR H22 2H2 H 0 1 N N N 22.893 8.358 117.417 4.830 -2.795 -4.201 H22 FBR 22 FBR H31 1H3 H 0 1 N N N 20.513 7.527 117.283 7.482 -2.945 -2.700 H31 FBR 23 FBR H32 2H3 H 0 1 N N N 20.613 9.228 116.740 6.911 -3.956 -4.042 H32 FBR 24 FBR H10 H10 H 0 1 N N N 22.424 8.501 111.062 2.557 -3.332 0.862 H10 FBR 25 FBR H11 H11 H 0 1 N N N 24.523 8.855 109.777 0.584 -1.966 1.383 H11 FBR 26 FBR HO13 HO13 H 0 0 N N N 26.741 9.129 109.908 -0.331 0.873 -0.576 HO13 FBR 27 FBR H14 H14 H 0 1 N N N 26.752 9.169 113.445 1.417 0.629 -1.939 H14 FBR 28 FBR H161 1H16 H 0 0 N N N 24.913 9.928 115.548 3.285 -1.114 -3.697 H161 FBR 29 FBR H162 2H16 H 0 0 N N N 24.931 8.183 115.654 4.029 0.263 -2.837 H162 FBR 30 FBR H171 1H17 H 0 0 N N N 22.548 11.010 114.565 6.734 -1.528 -1.177 H171 FBR 31 FBR H172 2H17 H 0 0 N N N 21.364 10.402 115.843 5.444 -0.435 -0.671 H172 FBR 32 FBR H181 1H18 H 0 0 N N N 23.528 10.587 117.354 7.064 -0.188 -3.264 H181 FBR 33 FBR H182 2H18 H 0 0 N N N 23.934 11.863 116.108 5.755 0.894 -2.784 H182 FBR 34 FBR H191 1H19 H 0 0 N N N 21.972 13.126 116.645 8.358 0.452 -1.223 H191 FBR 35 FBR H192 2H19 H 0 0 N N N 21.287 11.822 117.632 7.042 1.509 -0.709 H192 FBR 36 FBR H201 1H20 H 0 0 N N N 24.075 12.943 118.269 7.339 2.891 -2.774 H201 FBR 37 FBR H202 2H20 H 0 0 N N N 22.602 13.788 118.855 8.662 1.827 -3.291 H202 FBR 38 FBR H203 3H20 H 0 0 N N N 22.932 12.098 119.366 8.831 2.803 -1.822 H203 FBR 39 # 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 FBR C1 C2 SING N N 1 FBR C1 C8 SING N N 2 FBR C1 C16 SING N N 3 FBR C1 C17 SING N N 4 FBR C2 C3 SING N N 5 FBR C2 H21 SING N N 6 FBR C2 H22 SING N N 7 FBR C3 C4 SING N N 8 FBR C3 H31 SING N N 9 FBR C3 H32 SING N N 10 FBR C4 O5 DOUB N N 11 FBR C4 C6 SING N N 12 FBR C6 BR7 SING N N 13 FBR C6 C8 DOUB N N 14 FBR C8 C9 SING N N 15 FBR C9 C10 DOUB Y N 16 FBR C9 C15 SING Y N 17 FBR C10 C11 SING Y N 18 FBR C10 H10 SING N N 19 FBR C11 C12 DOUB Y N 20 FBR C11 H11 SING N N 21 FBR C12 O13 SING N N 22 FBR C12 C14 SING Y N 23 FBR O13 HO13 SING N N 24 FBR C14 C15 DOUB Y N 25 FBR C14 H14 SING N N 26 FBR C15 C16 SING N N 27 FBR C16 H161 SING N N 28 FBR C16 H162 SING N N 29 FBR C17 C18 SING N N 30 FBR C17 H171 SING N N 31 FBR C17 H172 SING N N 32 FBR C18 C19 SING N N 33 FBR C18 H181 SING N N 34 FBR C18 H182 SING N N 35 FBR C19 C20 SING N N 36 FBR C19 H191 SING N N 37 FBR C19 H192 SING N N 38 FBR C20 H201 SING N N 39 FBR C20 H202 SING N N 40 FBR C20 H203 SING N N 41 # 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 FBR SMILES ACDLabs 10.04 "O=C3C(Br)=C2c1c(cc(O)cc1)CC2(CCCC)CC3" FBR SMILES_CANONICAL CACTVS 3.341 "CCCC[C@@]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br" FBR SMILES CACTVS 3.341 "CCCC[C]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br" FBR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@]12CCC(=O)C(=C1c3ccc(cc3C2)O)Br" FBR SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC12CCC(=O)C(=C1c3ccc(cc3C2)O)Br" FBR InChI InChI 1.03 "InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1" FBR InChIKey InChI 1.03 FTEBGBCQCYMDPH-KRWDZBQOSA-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 FBR "SYSTEMATIC NAME" ACDLabs 10.04 "(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one" FBR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9aS)-4-bromo-9a-butyl-7-hydroxy-2,9-dihydro-1H-fluoren-3-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 FBR "Create component" 2006-04-06 RCSB FBR "Modify descriptor" 2011-06-04 RCSB #