data_7M7 # _chem_comp.id 7M7 _chem_comp.name ;4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H17 Br O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-16 _chem_comp.pdbx_modified_date 2017-01-13 _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 497.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7M7 _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 5TMQ _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 7M7 O01 O1 O 0 1 N N N 23.690 0.336 4.356 7.063 -1.998 1.882 O01 7M7 1 7M7 C02 C1 C 0 1 Y N N 22.559 -0.409 4.728 5.845 -1.696 1.360 C02 7M7 2 7M7 C03 C2 C 0 1 Y N N 22.602 -1.791 4.674 4.691 -2.047 2.047 C03 7M7 3 7M7 C04 C3 C 0 1 Y N N 21.486 -2.521 5.038 3.454 -1.742 1.520 C04 7M7 4 7M7 C05 C4 C 0 1 Y N N 21.408 0.242 5.145 5.759 -1.032 0.144 C05 7M7 5 7M7 C06 C5 C 0 1 Y N N 20.289 -0.489 5.508 4.524 -0.724 -0.389 C06 7M7 6 7M7 C07 C6 C 0 1 Y N N 20.332 -1.870 5.444 3.363 -1.080 0.296 C07 7M7 7 7M7 C08 C7 C 0 1 Y N N 19.138 -2.694 5.852 2.035 -0.751 -0.274 C08 7M7 8 7M7 C09 C8 C 0 1 Y N N 19.262 -3.337 7.071 1.051 -1.731 -0.368 C09 7M7 9 7M7 C10 C9 C 0 1 Y N N 18.243 -4.128 7.557 -0.185 -1.420 -0.899 C10 7M7 10 7M7 S11 S1 S 0 1 N N N 18.442 -4.924 9.127 -1.427 -2.664 -1.015 S11 7M7 11 7M7 O12 O2 O 0 1 N N N 19.452 -6.043 9.082 -2.224 -2.628 0.280 O12 7M7 12 7M7 C13 C10 C 0 1 Y N N 19.247 -7.077 8.149 -3.082 -1.577 0.372 C13 7M7 13 7M7 C14 C11 C 0 1 Y N N 18.005 -7.682 8.031 -4.383 -1.700 -0.093 C14 7M7 14 7M7 C15 C12 C 0 1 Y N N 17.813 -8.702 7.116 -5.253 -0.632 0.002 C15 7M7 15 7M7 C16 C13 C 0 1 Y N N 18.871 -9.119 6.325 -4.828 0.560 0.560 C16 7M7 16 7M7 BR1 BR1 BR 0 0 N N N 18.605 -10.527 5.066 -6.020 2.024 0.682 BR1 7M7 17 7M7 C18 C14 C 0 1 Y N N 20.115 -8.521 6.444 -3.531 0.685 1.025 C18 7M7 18 7M7 C19 C15 C 0 1 Y N N 20.305 -7.498 7.360 -2.659 -0.383 0.937 C19 7M7 19 7M7 O20 O3 O 0 1 N N N 18.833 -3.917 10.179 -2.315 -2.250 -2.045 O20 7M7 20 7M7 O21 O4 O 0 1 N N N 17.104 -5.371 9.649 -0.745 -3.911 -1.032 O21 7M7 21 7M7 C22 C16 C 0 1 Y N N 17.076 -4.279 6.829 -0.454 -0.135 -1.339 C22 7M7 22 7M7 C23 C17 C 0 1 Y N N 16.946 -3.637 5.607 0.510 0.849 -1.253 C23 7M7 23 7M7 C24 C18 C 0 1 Y N N 17.968 -2.846 5.103 1.760 0.554 -0.716 C24 7M7 24 7M7 C25 C19 C 0 1 Y N N 17.700 -2.188 3.758 2.798 1.607 -0.621 C25 7M7 25 7M7 C26 C20 C 0 1 Y N N 16.414 -1.723 3.530 3.106 2.387 -1.735 C26 7M7 26 7M7 C27 C21 C 0 1 Y N N 16.083 -1.119 2.330 4.073 3.366 -1.644 C27 7M7 27 7M7 C28 C22 C 0 1 Y N N 17.045 -0.981 1.346 4.739 3.576 -0.444 C28 7M7 28 7M7 O29 O5 O 0 1 N N N 16.703 -0.366 0.129 5.695 4.538 -0.359 O29 7M7 29 7M7 C30 C23 C 0 1 Y N N 18.335 -1.446 1.562 4.435 2.801 0.667 C30 7M7 30 7M7 C31 C24 C 0 1 Y N N 18.664 -2.056 2.767 3.465 1.824 0.584 C31 7M7 31 7M7 H1 H1 H 0 1 N N N 23.503 1.263 4.447 7.426 -1.310 2.456 H1 7M7 32 7M7 H2 H2 H 0 1 N N N 23.500 -2.295 4.350 4.762 -2.560 2.994 H2 7M7 33 7M7 H3 H3 H 0 1 N N N 21.513 -3.600 5.006 2.556 -2.016 2.054 H3 7M7 34 7M7 H4 H4 H 0 1 N N N 21.384 1.321 5.187 6.659 -0.757 -0.386 H4 7M7 35 7M7 H5 H5 H 0 1 N N N 19.392 0.014 5.838 4.458 -0.207 -1.335 H5 7M7 36 7M7 H6 H6 H 0 1 N N N 20.167 -3.218 7.648 1.255 -2.735 -0.027 H6 7M7 37 7M7 H7 H7 H 0 1 N N N 17.186 -7.356 8.655 -4.715 -2.631 -0.529 H7 7M7 38 7M7 H8 H8 H 0 1 N N N 16.845 -9.170 7.019 -6.266 -0.727 -0.361 H8 7M7 39 7M7 H9 H9 H 0 1 N N N 20.935 -8.851 5.824 -3.201 1.617 1.461 H9 7M7 40 7M7 H10 H10 H 0 1 N N N 21.274 -7.031 7.458 -1.647 -0.285 1.300 H10 7M7 41 7M7 H11 H11 H 0 1 N N N 16.273 -4.892 7.210 -1.424 0.098 -1.753 H11 7M7 42 7M7 H12 H12 H 0 1 N N N 16.035 -3.755 5.039 0.293 1.849 -1.599 H12 7M7 43 7M7 H13 H13 H 0 1 N N N 15.662 -1.833 4.298 2.588 2.224 -2.669 H13 7M7 44 7M7 H14 H14 H 0 1 N N N 15.079 -0.757 2.163 4.312 3.970 -2.507 H14 7M7 45 7M7 H15 H15 H 0 1 N N N 15.788 -0.110 0.149 6.585 4.228 -0.577 H15 7M7 46 7M7 H16 H16 H 0 1 N N N 19.084 -1.334 0.792 4.955 2.967 1.599 H16 7M7 47 7M7 H17 H17 H 0 1 N N N 19.665 -2.426 2.932 3.229 1.222 1.449 H17 7M7 48 # 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 7M7 O29 C28 SING N N 1 7M7 C28 C30 DOUB Y N 2 7M7 C28 C27 SING Y N 3 7M7 C30 C31 SING Y N 4 7M7 C27 C26 DOUB Y N 5 7M7 C31 C25 DOUB Y N 6 7M7 C26 C25 SING Y N 7 7M7 C25 C24 SING N N 8 7M7 O01 C02 SING N N 9 7M7 C03 C02 DOUB Y N 10 7M7 C03 C04 SING Y N 11 7M7 C02 C05 SING Y N 12 7M7 C04 C07 DOUB Y N 13 7M7 BR1 C16 SING N N 14 7M7 C24 C23 DOUB Y N 15 7M7 C24 C08 SING Y N 16 7M7 C05 C06 DOUB Y N 17 7M7 C07 C06 SING Y N 18 7M7 C07 C08 SING N N 19 7M7 C23 C22 SING Y N 20 7M7 C08 C09 DOUB Y N 21 7M7 C16 C18 DOUB Y N 22 7M7 C16 C15 SING Y N 23 7M7 C18 C19 SING Y N 24 7M7 C22 C10 DOUB Y N 25 7M7 C09 C10 SING Y N 26 7M7 C15 C14 DOUB Y N 27 7M7 C19 C13 DOUB Y N 28 7M7 C10 S11 SING N N 29 7M7 C14 C13 SING Y N 30 7M7 C13 O12 SING N N 31 7M7 O12 S11 SING N N 32 7M7 S11 O21 DOUB N N 33 7M7 S11 O20 DOUB N N 34 7M7 O01 H1 SING N N 35 7M7 C03 H2 SING N N 36 7M7 C04 H3 SING N N 37 7M7 C05 H4 SING N N 38 7M7 C06 H5 SING N N 39 7M7 C09 H6 SING N N 40 7M7 C14 H7 SING N N 41 7M7 C15 H8 SING N N 42 7M7 C18 H9 SING N N 43 7M7 C19 H10 SING N N 44 7M7 C22 H11 SING N N 45 7M7 C23 H12 SING N N 46 7M7 C26 H13 SING N N 47 7M7 C27 H14 SING N N 48 7M7 O29 H15 SING N N 49 7M7 C30 H16 SING N N 50 7M7 C31 H17 SING N N 51 # 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 7M7 SMILES ACDLabs 12.01 "Oc1ccc(cc1)c3cc(S(=O)(=O)Oc2ccc(cc2)Br)ccc3c4ccc(cc4)O" 7M7 InChI InChI 1.03 "InChI=1S/C24H17BrO5S/c25-18-5-11-21(12-6-18)30-31(28,29)22-13-14-23(16-1-7-19(26)8-2-16)24(15-22)17-3-9-20(27)10-4-17/h1-15,26-27H" 7M7 InChIKey InChI 1.03 TXLBJIUVIDPKOC-UHFFFAOYSA-N 7M7 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)c2ccc(cc2c3ccc(O)cc3)[S](=O)(=O)Oc4ccc(Br)cc4" 7M7 SMILES CACTVS 3.385 "Oc1ccc(cc1)c2ccc(cc2c3ccc(O)cc3)[S](=O)(=O)Oc4ccc(Br)cc4" 7M7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc(cc2c3ccc(cc3)O)S(=O)(=O)Oc4ccc(cc4)Br)O" 7M7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc(cc2c3ccc(cc3)O)S(=O)(=O)Oc4ccc(cc4)Br)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 7M7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-bromophenyl 1~4~,3~4~-dihydroxy[1~1~,2~1~:2~2~,3~1~-terphenyl]-2~4~-sulfonate" 7M7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-bromophenyl) 3,4-bis(4-hydroxyphenyl)benzenesulfonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7M7 "Create component" 2016-11-16 RCSB 7M7 "Initial release" 2017-01-18 RCSB #