data_3G5 # _chem_comp.id 3G5 _chem_comp.name "4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H8 Br2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-13 _chem_comp.pdbx_modified_date 2015-06-26 _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 440.040 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3G5 _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 4UBA _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 3G5 CAI C1 C 0 1 Y N N -6.065 -44.576 8.934 -3.612 -1.235 0.817 CAI 3G5 1 3G5 CAG C2 C 0 1 Y N N -5.170 -45.224 9.781 -4.963 -0.973 0.822 CAG 3G5 2 3G5 CAR C3 C 0 1 Y N N -6.125 -44.914 7.578 -2.766 -0.525 -0.041 CAR 3G5 3 3G5 CAN C4 C 0 1 N N N -3.474 -46.916 10.097 -6.940 0.279 -0.026 CAN 3G5 4 3G5 OAC O1 O 0 1 N N N -3.388 -46.615 11.308 -7.756 -0.409 0.796 OAC 3G5 5 3G5 OAA O2 O 0 1 N N N -2.766 -47.831 9.619 -7.397 1.130 -0.763 OAA 3G5 6 3G5 CAH C5 C 0 1 Y N N -4.431 -46.592 7.937 -4.644 0.712 -0.887 CAH 3G5 7 3G5 CAJ C6 C 0 1 Y N N -5.314 -45.936 7.093 -3.293 0.451 -0.893 CAJ 3G5 8 3G5 CAS C7 C 0 1 N N N -7.969 -43.361 6.853 -0.901 -2.102 -0.104 CAS 3G5 9 3G5 CAW C8 C 0 1 Y N N -7.528 -44.295 4.329 0.879 0.055 0.000 CAW 3G5 10 3G5 OAM O3 O 0 1 N N N -6.780 -44.767 5.374 -0.459 0.227 0.002 OAM 3G5 11 3G5 CAU C9 C 0 1 N N N -8.749 -42.861 5.822 0.492 -2.387 -0.117 CAU 3G5 12 3G5 CAQ C10 C 0 1 Y N N -7.239 -44.787 3.066 1.737 1.148 0.058 CAQ 3G5 13 3G5 BRF BR1 BR 0 0 N N N -5.896 -46.078 2.852 1.032 2.901 0.143 BRF 3G5 14 3G5 CAK C11 C 0 1 Y N N -7.963 -44.321 1.977 3.102 0.952 0.055 CAK 3G5 15 3G5 CAP C12 C 0 1 Y N N -4.363 -46.238 9.277 -5.490 -0.002 -0.033 CAP 3G5 16 3G5 BRE BR2 BR 0 0 N N N -9.959 -42.717 0.641 5.509 -0.570 -0.010 BRE 3G5 17 3G5 CAL C13 C 0 1 Y N N -9.227 -42.873 3.441 2.800 -1.425 -0.065 CAL 3G5 18 3G5 CAT C14 C 0 1 N N N -6.979 -44.322 6.646 -1.318 -0.805 -0.048 CAT 3G5 19 3G5 CAO C15 C 0 1 Y N N -8.960 -43.362 2.157 3.634 -0.329 -0.007 CAO 3G5 20 3G5 OAB O4 O 0 1 N N N -9.625 -42.023 6.039 0.904 -3.533 -0.172 OAB 3G5 21 3G5 CAV C16 C 0 1 Y N N -8.514 -43.344 4.541 1.418 -1.240 -0.062 CAV 3G5 22 3G5 OAD O5 O 0 1 N N N -8.207 -42.881 8.097 -1.809 -3.113 -0.153 OAD 3G5 23 3G5 H1 H1 H 0 1 N N N -6.716 -43.809 9.326 -3.204 -1.985 1.478 H1 3G5 24 3G5 H2 H2 H 0 1 N N N -5.103 -44.941 10.821 -5.616 -1.518 1.488 H2 3G5 25 3G5 H3 H3 H 0 1 N N N -2.743 -47.171 11.728 -8.697 -0.190 0.765 H3 3G5 26 3G5 H4 H4 H 0 1 N N N -3.797 -47.377 7.552 -5.052 1.462 -1.548 H4 3G5 27 3G5 H5 H5 H 0 1 N N N -5.373 -46.220 6.053 -2.640 0.999 -1.556 H5 3G5 28 3G5 H6 H6 H 0 1 N N N -7.754 -44.702 0.988 3.764 1.804 0.100 H6 3G5 29 3G5 H7 H7 H 0 1 N N N -9.993 -42.124 3.580 3.215 -2.421 -0.113 H7 3G5 30 3G5 H8 H8 H 0 1 N N N -8.912 -42.245 8.062 -1.413 -3.994 -0.195 H8 3G5 31 # 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 3G5 BRE CAO SING N N 1 3G5 CAK CAO DOUB Y N 2 3G5 CAK CAQ SING Y N 3 3G5 CAO CAL SING Y N 4 3G5 BRF CAQ SING N N 5 3G5 CAQ CAW DOUB Y N 6 3G5 CAL CAV DOUB Y N 7 3G5 CAW CAV SING Y N 8 3G5 CAW OAM SING N N 9 3G5 CAV CAU SING N N 10 3G5 OAM CAT SING N N 11 3G5 CAU OAB DOUB N N 12 3G5 CAU CAS SING N N 13 3G5 CAT CAS DOUB N N 14 3G5 CAT CAR SING N N 15 3G5 CAS OAD SING N N 16 3G5 CAJ CAR DOUB Y N 17 3G5 CAJ CAH SING Y N 18 3G5 CAR CAI SING Y N 19 3G5 CAH CAP DOUB Y N 20 3G5 CAI CAG DOUB Y N 21 3G5 CAP CAG SING Y N 22 3G5 CAP CAN SING N N 23 3G5 OAA CAN DOUB N N 24 3G5 CAN OAC SING N N 25 3G5 CAI H1 SING N N 26 3G5 CAG H2 SING N N 27 3G5 OAC H3 SING N N 28 3G5 CAH H4 SING N N 29 3G5 CAJ H5 SING N N 30 3G5 CAK H6 SING N N 31 3G5 CAL H7 SING N N 32 3G5 OAD H8 SING N N 33 # 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 3G5 SMILES ACDLabs 12.01 "O=C(O)c3ccc(C=2Oc1c(Br)cc(Br)cc1C(=O)C=2O)cc3" 3G5 InChI InChI 1.03 "InChI=1S/C16H8Br2O5/c17-9-5-10-12(19)13(20)14(23-15(10)11(18)6-9)7-1-3-8(4-2-7)16(21)22/h1-6,20H,(H,21,22)" 3G5 InChIKey InChI 1.03 GDOSILZXICLCEI-UHFFFAOYSA-N 3G5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Br)cc(Br)c3O2" 3G5 SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Br)cc(Br)c3O2" 3G5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Br)Br)O)C(=O)O" 3G5 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Br)Br)O)C(=O)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 3G5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid" 3G5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[6,8-bis(bromanyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3G5 "Create component" 2014-08-13 EBI 3G5 "Modify descriptor" 2014-09-05 RCSB 3G5 "Initial release" 2015-07-01 RCSB #