data_3KF
# 
_chem_comp.id                                    3KF 
_chem_comp.name                                  "(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-09-03 
_chem_comp.pdbx_modified_date                    2014-10-17 
_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                        307.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3KF 
_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        4U51 
_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 
3KF C1  C1  C 0 1 Y N N 25.744 3.705  60.529 2.677  1.383  -0.143 C1  3KF 1  
3KF C2  C2  C 0 1 Y N N 25.532 2.390  60.206 3.285  0.152  0.090  C2  3KF 2  
3KF C3  C3  C 0 1 Y N N 26.565 1.573  59.836 2.518  -1.001 0.222  C3  3KF 3  
3KF C4  C4  C 0 1 Y N N 27.910 2.022  60.058 1.127  -0.920 0.120  C4  3KF 4  
3KF C5  C5  C 0 1 Y N N 28.087 3.397  60.428 0.521  0.338  -0.106 C5  3KF 5  
3KF C6  C6  C 0 1 Y N N 26.989 4.222  60.697 1.293  1.476  -0.241 C6  3KF 6  
3KF C7  C7  C 0 1 N N N 29.477 3.909  60.534 -0.960 0.372  -0.183 C7  3KF 7  
3KF C8  C8  C 0 1 N N N 29.769 5.204  60.504 -1.604 1.471  0.160  C8  3KF 8  
3KF C9  C9  C 0 1 N N S 31.159 5.762  60.620 -3.110 1.522  0.146  C9  3KF 9  
3KF O1  O1  O 0 1 N N N 24.194 2.069  60.332 4.638  0.338  0.147  O1  3KF 10 
3KF O2  O2  O 0 1 N N N 28.975 0.147  59.048 0.762  -3.156 0.633  O2  3KF 11 
3KF C10 C10 C 0 1 N N R 32.089 4.664  61.139 -3.629 0.125  0.512  C10 3KF 12 
3KF C11 C11 C 0 1 N N S 31.891 3.417  60.304 -3.143 -0.862 -0.548 C11 3KF 13 
3KF C12 C12 C 0 1 N N R 30.551 2.868  60.755 -1.637 -0.879 -0.653 C12 3KF 14 
3KF C13 C13 C 0 1 N N N 29.068 1.165  59.699 0.274  -2.108 0.254  C13 3KF 15 
3KF O3  O3  O 0 1 N N N 32.800 2.432  60.708 -3.693 -0.493 -1.814 O3  3KF 16 
3KF O4  O4  O 0 1 N N N 31.744 4.354  62.474 -5.058 0.134  0.541  O4  3KF 17 
3KF O5  O5  O 0 1 N N N 31.663 6.186  59.366 -3.570 2.476  1.106  O5  3KF 18 
3KF O6  O6  O 0 1 N N N 26.302 0.327  59.336 3.117  -2.197 0.447  O6  3KF 19 
3KF C   C14 C 0 1 N N N 23.517 3.307  60.653 4.874  1.621  -0.464 C   3KF 20 
3KF N   N1  N 0 1 N N N 30.263 1.641  60.027 -1.041 -2.055 -0.034 N   3KF 21 
3KF O   O7  O 0 1 N N N 24.540 4.308  60.847 3.646  2.339  -0.232 O   3KF 22 
3KF H1  H1  H 0 1 N N N 27.127 5.240  61.029 0.824  2.433  -0.416 H1  3KF 23 
3KF H2  H2  H 0 1 N N N 28.953 5.902  60.389 -1.044 2.346  0.454  H2  3KF 24 
3KF H3  H3  H 0 1 N N N 31.157 6.596  61.337 -3.461 1.798  -0.848 H3  3KF 25 
3KF H4  H4  H 0 1 N N N 33.134 5.000  61.065 -3.243 -0.166 1.489  H4  3KF 26 
3KF H5  H5  H 0 1 N N N 31.910 3.631  59.225 -3.492 -1.861 -0.287 H5  3KF 27 
3KF H6  H6  H 0 1 N N N 30.609 2.647  61.831 -1.408 -0.965 -1.716 H6  3KF 28 
3KF H7  H7  H 0 1 N N N 33.680 2.693  60.464 -4.660 -0.459 -1.828 H7  3KF 29 
3KF H8  H8  H 0 1 N N N 31.861 5.124  63.019 -5.433 0.753  1.183  H8  3KF 30 
3KF H9  H9  H 0 1 N N N 32.541 6.532  59.478 -3.256 3.377  0.947  H9  3KF 31 
3KF H10 H10 H 0 1 N N N 27.117 -0.096 59.094 3.347  -2.680 -0.358 H10 3KF 32 
3KF H11 H11 H 0 1 N N N 22.853 3.600  59.826 5.709  2.127  0.019  H11 3KF 33 
3KF H12 H12 H 0 1 N N N 22.926 3.187  61.573 5.059  1.508  -1.532 H12 3KF 34 
3KF H13 H13 H 0 1 N N N 31.052 1.097  59.743 -1.603 -2.818 0.175  H13 3KF 35 
# 
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 
3KF O2  C13 DOUB N N 1  
3KF O6  C3  SING N N 2  
3KF O5  C9  SING N N 3  
3KF C13 N   SING N N 4  
3KF C13 C4  SING N N 5  
3KF C3  C4  DOUB Y N 6  
3KF C3  C2  SING Y N 7  
3KF N   C12 SING N N 8  
3KF C4  C5  SING Y N 9  
3KF C2  O1  SING N N 10 
3KF C2  C1  DOUB Y N 11 
3KF C11 O3  SING N N 12 
3KF C11 C12 SING N N 13 
3KF C11 C10 SING N N 14 
3KF O1  C   SING N N 15 
3KF C5  C7  SING N N 16 
3KF C5  C6  DOUB Y N 17 
3KF C8  C7  DOUB N N 18 
3KF C8  C9  SING N N 19 
3KF C1  C6  SING Y N 20 
3KF C1  O   SING N N 21 
3KF C7  C12 SING N N 22 
3KF C9  C10 SING N N 23 
3KF C   O   SING N N 24 
3KF C10 O4  SING N N 25 
3KF C6  H1  SING N N 26 
3KF C8  H2  SING N N 27 
3KF C9  H3  SING N N 28 
3KF C10 H4  SING N N 29 
3KF C11 H5  SING N N 30 
3KF C12 H6  SING N N 31 
3KF O3  H7  SING N N 32 
3KF O4  H8  SING N N 33 
3KF O5  H9  SING N N 34 
3KF O6  H10 SING N N 35 
3KF C   H11 SING N N 36 
3KF C   H12 SING N N 37 
3KF N   H13 SING N N 38 
# 
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 
3KF SMILES           ACDLabs              12.01 "O=C1NC4C(c3c1c(O)c2OCOc2c3)=CC(O)C(O)C4O"                                                                                                      
3KF InChI            InChI                1.03  "InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1" 
3KF InChIKey         InChI                1.03  LZAZURSABQIKGB-AEKGRLRDSA-N                                                                                                                     
3KF SMILES_CANONICAL CACTVS               3.385 "O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O"                                                                                    
3KF SMILES           CACTVS               3.385 "O[CH]1C=C2[CH](NC(=O)c3c(O)c4OCOc4cc23)[CH](O)[CH]1O"                                                                                          
3KF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c2c(c(c3c1OCO3)O)C(=O)N[C@@H]4C2=C[C@@H]([C@H]([C@H]4O)O)O"                                                                                  
3KF SMILES           "OpenEye OEToolkits" 1.9.2 "c1c2c(c(c3c1OCO3)O)C(=O)NC4C2=CC(C(C4O)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 
3KF "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one"       
3KF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3R,4S,4aR)-2,3,4,7-tetrakis(oxidanyl)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-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 
3KF "Create component"  2014-09-03 EBI  
3KF "Modify descriptor" 2014-09-05 RCSB 
3KF "Initial release"   2014-10-22 RCSB 
# 
