data_FIJ # _chem_comp.id FIJ _chem_comp.name "4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-14 _chem_comp.pdbx_modified_date 2016-12-09 _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 369.239 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FIJ _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 5F8P _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 FIJ C14 C1 C 0 1 N N N -18.873 -26.430 -32.222 -0.245 -1.052 -1.854 C14 FIJ 1 FIJ C15 C2 C 0 1 Y N N -18.793 -24.104 -32.387 -2.040 -0.412 -0.282 C15 FIJ 2 FIJ C16 C3 C 0 1 Y N N -19.438 -23.358 -31.421 -2.525 0.833 0.069 C16 FIJ 3 FIJ C17 C4 C 0 1 Y N N -18.846 -22.253 -30.852 -3.887 1.040 0.185 C17 FIJ 4 FIJ C10 C5 C 0 1 Y N N -16.905 -22.625 -32.173 -4.286 -1.255 -0.402 C10 FIJ 5 FIJ C11 C6 C 0 1 Y N N -17.494 -23.748 -32.760 -2.920 -1.459 -0.518 C11 FIJ 6 FIJ C12 C7 C 0 1 N N N -19.355 -23.524 -35.671 1.720 -2.162 2.181 C12 FIJ 7 FIJ C13 C8 C 0 1 N N N -20.457 -25.524 -36.524 1.884 -3.022 -0.145 C13 FIJ 8 FIJ C01 C9 C 0 1 Y N N -21.453 -24.301 -34.674 2.136 -0.597 0.319 C01 FIJ 9 FIJ C02 C10 C 0 1 Y N N -21.726 -24.591 -33.317 1.475 0.558 -0.062 C02 FIJ 10 FIJ C03 C11 C 0 1 Y N N -22.969 -24.172 -32.790 2.190 1.698 -0.403 C03 FIJ 11 FIJ C04 C12 C 0 1 Y N N -23.942 -23.507 -33.531 3.574 1.686 -0.363 C04 FIJ 12 FIJ C05 C13 C 0 1 Y N N -23.658 -23.227 -34.891 4.239 0.528 0.016 C05 FIJ 13 FIJ C06 C14 C 0 1 Y N N -22.430 -23.620 -35.447 3.522 -0.604 0.354 C06 FIJ 14 FIJ C07 C15 C 0 1 N N N -20.156 -24.728 -35.292 1.393 -1.845 0.709 C07 FIJ 15 FIJ C08 C16 C 0 1 N N N -19.366 -25.593 -34.373 -0.117 -1.712 0.575 C08 FIJ 16 FIJ C09 C17 C 0 1 N N S -19.527 -25.296 -32.913 -0.547 -0.634 -0.414 C09 FIJ 17 FIJ C C18 C 0 1 Y N N -17.557 -21.854 -31.211 -4.771 -0.005 -0.050 C FIJ 18 FIJ O01 O1 O 0 1 N N N -20.830 -25.261 -32.499 0.118 0.593 -0.113 O01 FIJ 19 FIJ O02 O2 O 0 1 N N N -25.120 -23.145 -32.932 4.276 2.801 -0.694 O02 FIJ 20 FIJ O03 O3 O 0 1 N N N -16.954 -20.761 -30.639 -6.110 0.198 0.063 O03 FIJ 21 FIJ O O4 O 0 1 N N N -16.783 -24.458 -33.698 -2.443 -2.684 -0.863 O FIJ 22 FIJ CL1 CL1 CL 0 0 N N N -24.800 -22.395 -35.904 5.975 0.501 0.065 CL1 FIJ 23 FIJ CL CL2 CL 0 0 N N N -19.754 -21.374 -29.669 -4.493 2.606 0.625 CL FIJ 24 FIJ H1 H1 H 0 1 N N N -18.947 -26.289 -31.134 -0.783 -1.971 -2.086 H1 FIJ 25 FIJ H2 H2 H 0 1 N N N -19.372 -27.369 -32.505 -0.563 -0.263 -2.536 H2 FIJ 26 FIJ H3 H3 H 0 1 N N N -17.814 -26.476 -32.514 0.826 -1.220 -1.967 H3 FIJ 27 FIJ H4 H4 H 0 1 N N N -20.429 -23.648 -31.105 -1.839 1.647 0.252 H4 FIJ 28 FIJ H5 H5 H 0 1 N N N -15.907 -22.343 -32.476 -4.972 -2.069 -0.586 H5 FIJ 29 FIJ H6 H6 H 0 1 N N N -19.130 -22.934 -34.770 2.797 -2.289 2.294 H6 FIJ 30 FIJ H7 H7 H 0 1 N N N -18.415 -23.843 -36.144 1.382 -1.342 2.813 H7 FIJ 31 FIJ H8 H8 H 0 1 N N N -19.931 -22.908 -36.378 1.213 -3.081 2.476 H8 FIJ 32 FIJ H9 H9 H 0 1 N N N -21.047 -26.412 -36.252 1.376 -3.934 0.168 H9 FIJ 33 FIJ H10 H10 H 0 1 N N N -21.031 -24.905 -37.229 1.666 -2.826 -1.194 H10 FIJ 34 FIJ H11 H11 H 0 1 N N N -19.515 -25.840 -36.996 2.959 -3.142 -0.013 H11 FIJ 35 FIJ H12 H12 H 0 1 N N N -23.176 -24.380 -31.751 1.668 2.596 -0.700 H12 FIJ 36 FIJ H13 H13 H 0 1 N N N -22.224 -23.400 -36.484 4.057 -1.495 0.649 H13 FIJ 37 FIJ H14 H14 H 0 1 N N N -19.671 -26.636 -34.543 -0.535 -2.678 0.258 H14 FIJ 38 FIJ H15 H15 H 0 1 N N N -18.302 -25.476 -34.628 -0.545 -1.485 1.562 H15 FIJ 39 FIJ H16 H16 H 0 1 N N N -25.112 -23.423 -32.024 4.457 3.388 0.053 H16 FIJ 40 FIJ H17 H17 H 0 1 N N N -17.546 -20.364 -30.011 -6.460 0.032 0.949 H17 FIJ 41 FIJ H18 H18 H 0 1 N N N -15.927 -24.062 -33.813 -2.266 -3.264 -0.109 H18 FIJ 42 # 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 FIJ C13 C07 SING N N 1 FIJ CL1 C05 SING N N 2 FIJ C12 C07 SING N N 3 FIJ C06 C05 SING Y N 4 FIJ C06 C01 DOUB Y N 5 FIJ C07 C01 SING N N 6 FIJ C07 C08 SING N N 7 FIJ C05 C04 DOUB Y N 8 FIJ C01 C02 SING Y N 9 FIJ C08 C09 SING N N 10 FIJ O C11 SING N N 11 FIJ C04 O02 SING N N 12 FIJ C04 C03 SING Y N 13 FIJ C02 C03 DOUB Y N 14 FIJ C02 O01 SING N N 15 FIJ C09 O01 SING N N 16 FIJ C09 C15 SING N N 17 FIJ C09 C14 SING N N 18 FIJ C11 C15 SING Y N 19 FIJ C11 C10 DOUB Y N 20 FIJ C15 C16 DOUB Y N 21 FIJ C10 C SING Y N 22 FIJ C16 C17 SING Y N 23 FIJ C C17 DOUB Y N 24 FIJ C O03 SING N N 25 FIJ C17 CL SING N N 26 FIJ C14 H1 SING N N 27 FIJ C14 H2 SING N N 28 FIJ C14 H3 SING N N 29 FIJ C16 H4 SING N N 30 FIJ C10 H5 SING N N 31 FIJ C12 H6 SING N N 32 FIJ C12 H7 SING N N 33 FIJ C12 H8 SING N N 34 FIJ C13 H9 SING N N 35 FIJ C13 H10 SING N N 36 FIJ C13 H11 SING N N 37 FIJ C03 H12 SING N N 38 FIJ C06 H13 SING N N 39 FIJ C08 H14 SING N N 40 FIJ C08 H15 SING N N 41 FIJ O02 H16 SING N N 42 FIJ O03 H17 SING N N 43 FIJ O H18 SING N N 44 # 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 FIJ InChI InChI 1.03 "InChI=1S/C18H18Cl2O4/c1-17(2)8-18(3,9-4-11(19)14(22)6-13(9)21)24-16-7-15(23)12(20)5-10(16)17/h4-7,21-23H,8H2,1-3H3/t18-/m0/s1" FIJ InChIKey InChI 1.03 VSHLILKLIDPGCI-SFHVURJKSA-N FIJ SMILES_CANONICAL CACTVS 3.385 "CC1(C)C[C@](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O" FIJ SMILES CACTVS 3.385 "CC1(C)C[C](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O" FIJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@]1(CC(c2cc(c(cc2O1)O)Cl)(C)C)c3cc(c(cc3O)O)Cl" FIJ SMILES "OpenEye OEToolkits" 2.0.4 "CC1(CC(Oc2c1cc(c(c2)O)Cl)(C)c3cc(c(cc3O)O)Cl)C" # 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 FIJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FIJ "Create component" 2015-12-14 PDBJ FIJ "Initial release" 2016-12-14 RCSB #