data_BB3 # _chem_comp.id BB3 _chem_comp.name "3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 Br2 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-29 _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 531.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BB3 _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 1T48 _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 BB3 BR22 BR22 BR 0 0 N N N 48.606 31.155 25.951 -2.915 -1.194 -2.498 BR22 BB3 1 BB3 C13 C13 C 0 1 Y N N 50.440 30.934 25.634 -1.194 -0.436 -2.697 C13 BB3 2 BB3 C14 C14 C 0 1 Y N N 51.235 30.456 26.765 -0.828 0.150 -3.903 C14 BB3 3 BB3 O20 O20 O 0 1 N N N 50.729 30.222 27.889 -1.708 0.177 -4.937 O20 BB3 4 BB3 C15 C15 C 0 1 Y N N 52.664 30.257 26.523 0.436 0.707 -4.054 C15 BB3 5 BB3 BR21 BR21 BR 0 0 N N N 53.682 29.642 27.968 0.927 1.502 -5.698 BR21 BB3 6 BB3 C16 C16 C 0 1 Y N N 53.222 30.531 25.282 1.331 0.681 -3.007 C16 BB3 7 BB3 C12 C12 C 0 1 Y N N 51.045 31.190 24.402 -0.302 -0.471 -1.647 C12 BB3 8 BB3 C11 C11 C 0 1 Y N N 52.422 30.982 24.232 0.967 0.093 -1.793 C11 BB3 9 BB3 C03 C03 C 0 1 N N N 53.065 31.263 22.906 1.924 0.063 -0.669 C03 BB3 10 BB3 O19 O19 O 0 1 N N N 52.554 32.093 22.159 3.003 0.616 -0.773 O19 BB3 11 BB3 C9 C9 C 0 1 Y N N 54.187 30.649 22.510 1.573 -0.635 0.575 C9 BB3 12 BB3 C8 C8 C 0 1 Y N N 54.661 29.434 22.846 1.815 -1.940 0.882 C8 BB3 13 BB3 C17 C17 C 0 1 N N N 54.016 28.422 23.755 2.502 -2.930 -0.021 C17 BB3 14 BB3 C18 C18 C 0 1 N N N 55.123 27.828 24.619 3.991 -2.990 0.325 C18 BB3 15 BB3 C5 C5 C 0 1 Y N N 55.195 31.231 21.574 0.884 -0.068 1.752 C5 BB3 16 BB3 C6 C6 C 0 1 Y N N 55.247 32.434 20.894 0.378 1.186 2.069 C6 BB3 17 BB3 C4 C4 C 0 1 Y N N 56.269 30.256 21.475 0.790 -1.122 2.673 C4 BB3 18 BB3 O7 O7 O 0 1 Y N N 55.960 29.166 22.239 1.356 -2.210 2.110 O7 BB3 19 BB3 C3 C3 C 0 1 Y N N 57.386 30.487 20.703 0.184 -0.897 3.903 C3 BB3 20 BB3 C2 C2 C 0 1 Y N N 57.429 31.701 20.019 -0.314 0.351 4.206 C2 BB3 21 BB3 C1 C1 C 0 1 Y N N 56.389 32.643 20.123 -0.219 1.391 3.295 C1 BB3 22 BB3 S01 S01 S 0 1 N N N 58.802 32.039 19.021 -1.080 0.628 5.769 S01 BB3 23 BB3 O01 O01 O 0 1 N N N 59.193 30.875 18.278 -1.926 1.756 5.589 O01 BB3 24 BB3 O02 O02 O 0 1 N N N 58.449 33.134 18.087 -1.500 -0.649 6.225 O02 BB3 25 BB3 N01 N01 N 0 1 N N N 60.121 32.523 20.011 0.101 1.116 6.821 N01 BB3 26 BB3 C01 C01 C 0 1 N N N 59.857 33.287 21.217 0.410 2.540 6.967 C01 BB3 27 BB3 C02 C02 C 0 1 N N N 61.486 32.172 19.650 0.838 0.122 7.606 C02 BB3 28 BB3 H20 H20 H 0 1 N N N 51.245 29.912 28.624 -1.565 -0.631 -5.447 H20 BB3 29 BB3 H16 H16 H 0 1 N N N 54.305 30.390 25.130 2.313 1.115 -3.125 H16 BB3 30 BB3 H12 H12 H 0 1 N N N 50.434 31.558 23.561 -0.587 -0.927 -0.710 H12 BB3 31 BB3 H171 1H17 H 0 0 N N N 53.429 27.651 23.204 2.384 -2.617 -1.059 H171 BB3 32 BB3 H172 2H17 H 0 0 N N N 53.174 28.844 24.352 2.057 -3.916 0.113 H172 BB3 33 BB3 H181 1H18 H 0 0 N N N 55.710 28.600 25.170 4.488 -3.706 -0.328 H181 BB3 34 BB3 H182 2H18 H 0 0 N N N 54.645 27.079 25.292 4.436 -2.004 0.189 H182 BB3 35 BB3 H183 3H18 H 0 0 N N N 55.965 27.407 24.023 4.110 -3.303 1.362 H183 BB3 36 BB3 H6 H6 H 0 1 N N N 54.434 33.176 20.962 0.451 1.997 1.358 H6 BB3 37 BB3 H3 H3 H 0 1 N N N 58.198 29.744 20.637 0.105 -1.699 4.621 H3 BB3 38 BB3 H1 H1 H 0 1 N N N 56.473 33.595 19.572 -0.614 2.365 3.545 H1 BB3 39 BB3 H011 1H01 H 0 0 N N N 59.126 32.725 21.844 1.209 2.666 7.698 H011 BB3 40 BB3 H012 2H01 H 0 0 N N N 60.713 33.601 21.859 0.730 2.943 6.006 H012 BB3 41 BB3 H013 3H01 H 0 0 N N N 59.263 34.191 20.946 -0.478 3.072 7.305 H013 BB3 42 BB3 H021 1H02 H 0 0 N N N 61.677 32.535 18.613 0.472 -0.875 7.364 H021 BB3 43 BB3 H022 2H02 H 0 0 N N N 62.342 32.486 20.292 1.900 0.187 7.369 H022 BB3 44 BB3 H023 3H02 H 0 0 N N N 61.538 31.066 19.516 0.690 0.316 8.668 H023 BB3 45 # 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 BB3 BR22 C13 SING N N 1 BB3 C13 C14 DOUB Y N 2 BB3 C13 C12 SING Y N 3 BB3 C14 O20 SING N N 4 BB3 C14 C15 SING Y N 5 BB3 O20 H20 SING N N 6 BB3 C15 BR21 SING N N 7 BB3 C15 C16 DOUB Y N 8 BB3 C16 C11 SING Y N 9 BB3 C16 H16 SING N N 10 BB3 C12 C11 DOUB Y N 11 BB3 C12 H12 SING N N 12 BB3 C11 C03 SING N N 13 BB3 C03 O19 DOUB N N 14 BB3 C03 C9 SING N N 15 BB3 C9 C8 DOUB Y N 16 BB3 C9 C5 SING Y N 17 BB3 C8 C17 SING N N 18 BB3 C8 O7 SING Y N 19 BB3 C17 C18 SING N N 20 BB3 C17 H171 SING N N 21 BB3 C17 H172 SING N N 22 BB3 C18 H181 SING N N 23 BB3 C18 H182 SING N N 24 BB3 C18 H183 SING N N 25 BB3 C5 C6 DOUB Y N 26 BB3 C5 C4 SING Y N 27 BB3 C6 C1 SING Y N 28 BB3 C6 H6 SING N N 29 BB3 C4 O7 SING Y N 30 BB3 C4 C3 DOUB Y N 31 BB3 C3 C2 SING Y N 32 BB3 C3 H3 SING N N 33 BB3 C2 C1 DOUB Y N 34 BB3 C2 S01 SING N N 35 BB3 C1 H1 SING N N 36 BB3 S01 O01 DOUB N N 37 BB3 S01 O02 DOUB N N 38 BB3 S01 N01 SING N N 39 BB3 N01 C01 SING N N 40 BB3 N01 C02 SING N N 41 BB3 C01 H011 SING N N 42 BB3 C01 H012 SING N N 43 BB3 C01 H013 SING N N 44 BB3 C02 H021 SING N N 45 BB3 C02 H022 SING N N 46 BB3 C02 H023 SING N 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 BB3 SMILES ACDLabs 10.04 "Brc1cc(cc(Br)c1O)C(=O)c2c3ccc(cc3oc2CC)S(=O)(=O)N(C)C" BB3 SMILES_CANONICAL CACTVS 3.341 "CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C" BB3 SMILES CACTVS 3.341 "CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C" BB3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3cc(c(c(c3)Br)O)Br" BB3 SMILES "OpenEye OEToolkits" 1.5.0 "CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3cc(c(c(c3)Br)O)Br" BB3 InChI InChI 1.03 "InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3" BB3 InChIKey InChI 1.03 FEYGJZKVMASWJB-UHFFFAOYSA-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 BB3 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide" BB3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(3,5-dibromo-4-hydroxy-phenyl)carbonyl-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BB3 "Create component" 2004-04-29 RCSB BB3 "Modify descriptor" 2011-06-04 RCSB #