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 
# 
