data_6Y0 # _chem_comp.id 6Y0 _chem_comp.name "4-butyl-7,8-bis(oxidanyl)chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-22 _chem_comp.pdbx_modified_date 2017-07-21 _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 234.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Y0 _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 5GN6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 6Y0 CAA C1 C 0 1 N N N -7.662 5.370 33.946 5.223 -1.443 1.137 CAA 6Y0 1 6Y0 CAH C2 C 0 1 N N N -6.186 5.788 34.179 4.480 -0.959 -0.110 CAH 6Y0 2 6Y0 CAI C3 C 0 1 N N N -5.359 5.547 32.913 3.129 -0.369 0.299 CAI 6Y0 3 6Y0 CAJ C4 C 0 1 N N N -3.863 5.413 33.245 2.386 0.116 -0.947 CAJ 6Y0 4 6Y0 CAM C5 C 0 1 N N N -3.084 5.743 32.095 1.055 0.697 -0.545 CAM 6Y0 5 6Y0 CAG C6 C 0 1 N N N -2.333 6.938 32.094 0.909 2.032 -0.342 CAG 6Y0 6 6Y0 CAO C7 C 0 1 N N N -1.558 7.328 30.983 -0.347 2.551 0.035 CAO 6Y0 7 6Y0 OAB O1 O 0 1 N N N -0.946 8.391 31.048 -0.464 3.750 0.213 OAB 6Y0 8 6Y0 OAK O2 O 0 1 N N N -1.426 6.514 29.900 -1.416 1.758 0.201 OAK 6Y0 9 6Y0 CAQ C8 C 0 1 Y N N -2.090 5.314 29.891 -1.339 0.422 0.015 CAQ 6Y0 10 6Y0 CAP C9 C 0 1 Y N N -2.941 4.904 30.958 -0.118 -0.162 -0.367 CAP 6Y0 11 6Y0 CAF C10 C 0 1 Y N N -3.586 3.643 30.817 -0.034 -1.546 -0.561 CAF 6Y0 12 6Y0 CAE C11 C 0 1 Y N N -3.392 2.844 29.680 -1.139 -2.327 -0.379 CAE 6Y0 13 6Y0 CAL C12 C 0 1 Y N N -2.550 3.260 28.647 -2.352 -1.757 -0.002 CAL 6Y0 14 6Y0 OAC O3 O 0 1 N N N -2.349 2.484 27.548 -3.444 -2.547 0.170 OAC 6Y0 15 6Y0 CAN C13 C 0 1 Y N N -1.889 4.508 28.760 -2.457 -0.386 0.190 CAN 6Y0 16 6Y0 OAD O4 O 0 1 N N N -1.054 4.995 27.792 -3.646 0.164 0.560 OAD 6Y0 17 6Y0 H1 H1 H 0 1 N N N -8.243 5.549 34.863 5.383 -0.604 1.814 H1 6Y0 18 6Y0 H2 H2 H 0 1 N N N -8.085 5.963 33.122 4.630 -2.207 1.639 H2 6Y0 19 6Y0 H3 H3 H 0 1 N N N -7.704 4.302 33.688 6.186 -1.863 0.846 H3 6Y0 20 6Y0 H4 H4 H 0 1 N N N -5.767 5.194 35.005 5.073 -0.194 -0.612 H4 6Y0 21 6Y0 H5 H5 H 0 1 N N N -6.148 6.856 34.439 4.320 -1.798 -0.786 H5 6Y0 22 6Y0 H6 H6 H 0 1 N N N -5.500 6.394 32.225 2.536 -1.133 0.802 H6 6Y0 23 6Y0 H7 H7 H 0 1 N N N -5.704 4.621 32.430 3.289 0.470 0.976 H7 6Y0 24 6Y0 H8 H8 H 0 1 N N N -3.647 4.378 33.548 2.978 0.880 -1.450 H8 6Y0 25 6Y0 H9 H9 H 0 1 N N N -3.608 6.097 34.068 2.226 -0.724 -1.624 H9 6Y0 26 6Y0 H10 H10 H 0 1 N N N -2.353 7.571 32.969 1.753 2.694 -0.468 H10 6Y0 27 6Y0 H11 H11 H 0 1 N N N -4.239 3.293 31.603 0.903 -1.995 -0.855 H11 6Y0 28 6Y0 H12 H12 H 0 1 N N N -3.901 1.895 29.603 -1.072 -3.394 -0.530 H12 6Y0 29 6Y0 H13 H13 H 0 1 N N N -2.860 1.687 27.625 -3.968 -2.673 -0.633 H13 6Y0 30 6Y0 H14 H14 H 0 1 N N N -0.716 5.841 28.061 -3.773 0.220 1.517 H14 6Y0 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 6Y0 OAC CAL SING N N 1 6Y0 OAD CAN SING N N 2 6Y0 CAL CAN DOUB Y N 3 6Y0 CAL CAE SING Y N 4 6Y0 CAN CAQ SING Y N 5 6Y0 CAE CAF DOUB Y N 6 6Y0 CAQ OAK SING N N 7 6Y0 CAQ CAP DOUB Y N 8 6Y0 OAK CAO SING N N 9 6Y0 CAF CAP SING Y N 10 6Y0 CAP CAM SING N N 11 6Y0 CAO OAB DOUB N N 12 6Y0 CAO CAG SING N N 13 6Y0 CAG CAM DOUB N N 14 6Y0 CAM CAJ SING N N 15 6Y0 CAI CAJ SING N N 16 6Y0 CAI CAH SING N N 17 6Y0 CAA CAH SING N N 18 6Y0 CAA H1 SING N N 19 6Y0 CAA H2 SING N N 20 6Y0 CAA H3 SING N N 21 6Y0 CAH H4 SING N N 22 6Y0 CAH H5 SING N N 23 6Y0 CAI H6 SING N N 24 6Y0 CAI H7 SING N N 25 6Y0 CAJ H8 SING N N 26 6Y0 CAJ H9 SING N N 27 6Y0 CAG H10 SING N N 28 6Y0 CAF H11 SING N N 29 6Y0 CAE H12 SING N N 30 6Y0 OAC H13 SING N N 31 6Y0 OAD H14 SING N N 32 # 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 6Y0 InChI InChI 1.03 "InChI=1S/C13H14O4/c1-2-3-4-8-7-11(15)17-13-9(8)5-6-10(14)12(13)16/h5-7,14,16H,2-4H2,1H3" 6Y0 InChIKey InChI 1.03 GDGBIWNBPUQGGZ-UHFFFAOYSA-N 6Y0 SMILES_CANONICAL CACTVS 3.385 "CCCCC1=CC(=O)Oc2c(O)c(O)ccc12" 6Y0 SMILES CACTVS 3.385 "CCCCC1=CC(=O)Oc2c(O)c(O)ccc12" 6Y0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCC1=CC(=O)Oc2c1ccc(c2O)O" 6Y0 SMILES "OpenEye OEToolkits" 2.0.5 "CCCCC1=CC(=O)Oc2c1ccc(c2O)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 6Y0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-butyl-7,8-bis(oxidanyl)chromen-2-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 6Y0 "Create component" 2016-07-22 PDBJ 6Y0 "Initial release" 2017-07-26 RCSB #